Daily Papers

Catalysis at solid-liquid interfaces plays a central role in the advancement of energy storage and sustainable chemical production technologies. By enabling accurate, long-time scale simulations, machine learning (ML) models have the potential to accelerate the discovery of (electro)catalysts. While prior Open Catalyst datasets (OC20 and OC22) have advanced the field by providing large-scale density functional theory (DFT) data of adsorbates on surfaces at solid-gas interfaces, they do not capture the critical role of solvent and electrolyte effects at solid-liquid interfaces. To bridge this gap, we introduce the Open Catalyst 2025 (OC25) dataset, consisting of 7,801,261 calculations across 1,511,270 unique explicit solvent environments. OC25 constitutes the largest and most diverse solid-liquid interface dataset that is currently available and provides configurational and elemental diversity: spanning 88 elements, commonly used solvents/ions, varying solvent layers, and off-equilibrium sampling. State-of-the-art models trained on the OC25 dataset exhibit energy, force, and solvation energy errors as low as 0.1 eV, 0.015 eV/A, and 0.04 eV, respectively; significantly lower than than the recently released Universal Models for Atoms (UMA-OC20). Additionally, we discuss the impact of the quality of DFT-calculated forces on model training and performance. The dataset and accompanying baseline models are made openly available for the community. We anticipate the dataset to facilitate large length-scale and long-timescale simulations of catalytic transformations at solid-liquid interfaces, advancing molecular-level insights into functional interfaces and enabling the discovery of next-generation energy storage and conversion technologies.

On-policy reinforcement learning (RL) algorithms perform policy updates using i.i.d. trajectories collected by the current policy. However, after observing only a finite number of trajectories, on-policy sampling may produce data that fails to match the expected on-policy data distribution. This sampling error leads to noisy updates and data inefficient on-policy learning. Recent work in the policy evaluation setting has shown that non-i.i.d., off-policy sampling can produce data with lower sampling error than on-policy sampling can produce. Motivated by this observation, we introduce an adaptive, off-policy sampling method to improve the data efficiency of on-policy policy gradient algorithms. Our method, Proximal Robust On-Policy Sampling (PROPS), reduces sampling error by collecting data with a behavior policy that increases the probability of sampling actions that are under-sampled with respect to the current policy. Rather than discarding data from old policies -- as is commonly done in on-policy algorithms -- PROPS uses data collection to adjust the distribution of previously collected data to be approximately on-policy. We empirically evaluate PROPS on both continuous-action MuJoCo benchmark tasks as well as discrete-action tasks and demonstrate that (1) PROPS decreases sampling error throughout training and (2) improves the data efficiency of on-policy policy gradient algorithms. Our work improves the RL community's understanding of a nuance in the on-policy vs off-policy dichotomy: on-policy learning requires on-policy data, not on-policy sampling.

Boltzmann generators approach the sampling problem in many-body physics by combining a normalizing flow and a statistical reweighting method to generate samples in thermodynamic equilibrium. The equilibrium distribution is usually defined by an energy function and a thermodynamic state. Here we propose temperature-steerable flows (TSF) which are able to generate a family of probability densities parametrized by a choosable temperature parameter. TSFs can be embedded in generalized ensemble sampling frameworks to sample a physical system across multiple thermodynamic states.

Off-policy learning from multistep returns is crucial for sample-efficient reinforcement learning, but counteracting off-policy bias without exacerbating variance is challenging. Classically, off-policy bias is corrected in a per-decision manner: past temporal-difference errors are re-weighted by the instantaneous Importance Sampling (IS) ratio after each action via eligibility traces. Many off-policy algorithms rely on this mechanism, along with differing protocols for cutting the IS ratios to combat the variance of the IS estimator. Unfortunately, once a trace has been fully cut, the effect cannot be reversed. This has led to the development of credit-assignment strategies that account for multiple past experiences at a time. These trajectory-aware methods have not been extensively analyzed, and their theoretical justification remains uncertain. In this paper, we propose a multistep operator that can express both per-decision and trajectory-aware methods. We prove convergence conditions for our operator in the tabular setting, establishing the first guarantees for several existing methods as well as many new ones. Finally, we introduce Recency-Bounded Importance Sampling (RBIS), which leverages trajectory awareness to perform robustly across lambda-values in an off-policy control task.

The sampling of probability distributions specified up to a normalization constant is an important problem in both machine learning and statistical mechanics. While classical stochastic sampling methods such as Markov Chain Monte Carlo (MCMC) or Langevin Dynamics (LD) can suffer from slow mixing times there is a growing interest in using normalizing flows in order to learn the transformation of a simple prior distribution to the given target distribution. Here we propose a generalized and combined approach to sample target densities: Stochastic Normalizing Flows (SNF) -- an arbitrary sequence of deterministic invertible functions and stochastic sampling blocks. We show that stochasticity overcomes expressivity limitations of normalizing flows resulting from the invertibility constraint, whereas trainable transformations between sampling steps improve efficiency of pure MCMC/LD along the flow. By invoking ideas from non-equilibrium statistical mechanics we derive an efficient training procedure by which both the sampler's and the flow's parameters can be optimized end-to-end, and by which we can compute exact importance weights without having to marginalize out the randomness of the stochastic blocks. We illustrate the representational power, sampling efficiency and asymptotic correctness of SNFs on several benchmarks including applications to sampling molecular systems in equilibrium.

We provide a concise framework for generalized ensemble theory through a matrix-based approach. By introducing an observation matrix, any discrete probability distribution, including those for non-equilibrium steady states, can be expressed as a generalized Boltzmann distribution, with observables and conjugate variables as the basis and coordinates in a linear space. In this framework, we identify the minimal sufficient statistics required for inferring the Boltzmann distribution. Furthermore, we show that the Hadamard and Vandermonde matrices are suitable observation matrices for spin systems and random walks. In master equation systems, the probability flux observation matrix facilitates the identification of detailed balance violations. Our findings provide a new approach to developing generalized ensemble theory for non-equilibrium steady-state systems.

We study the problem of training diffusion models to sample from a distribution with a given unnormalized density or energy function. We benchmark several diffusion-structured inference methods, including simulation-based variational approaches and off-policy methods (continuous generative flow networks). Our results shed light on the relative advantages of existing algorithms while bringing into question some claims from past work. We also propose a novel exploration strategy for off-policy methods, based on local search in the target space with the use of a replay buffer, and show that it improves the quality of samples on a variety of target distributions. Our code for the sampling methods and benchmarks studied is made public at https://github.com/GFNOrg/gfn-diffusion as a base for future work on diffusion models for amortized inference.

We introduce ensembles within score-based sampling methods to develop gradient-free approximate sampling techniques that leverage the collective dynamics of particle ensembles to compute approximate reverse diffusion drifts. We introduce the underlying methodology, emphasizing its relationship with generative diffusion models and the previously introduced F\"ollmer sampler. We demonstrate the efficacy of ensemble strategies through various examples, ranging from low- to medium-dimensionality sampling problems, including multi-modal and highly non-Gaussian probability distributions, and provide comparisons to traditional methods like NUTS. Our findings highlight the potential of ensemble strategies for modeling complex probability distributions in situations where gradients are unavailable. Finally, we showcase its application in the context of Bayesian inversion problems within the geophysical sciences.

Learning from off-policy data is essential for sample-efficient reinforcement learning. In the present work, we build on the insight that the advantage function can be understood as the causal effect of an action on the return, and show that this allows us to decompose the return of a trajectory into parts caused by the agent's actions (skill) and parts outside of the agent's control (luck). Furthermore, this decomposition enables us to naturally extend Direct Advantage Estimation (DAE) to off-policy settings (Off-policy DAE). The resulting method can learn from off-policy trajectories without relying on importance sampling techniques or truncating off-policy actions. We draw connections between Off-policy DAE and previous methods to demonstrate how it can speed up learning and when the proposed off-policy corrections are important. Finally, we use the MinAtar environments to illustrate how ignoring off-policy corrections can lead to suboptimal policy optimization performance.

We introduce Equilibrium Matching (EqM), a generative modeling framework built from an equilibrium dynamics perspective. EqM discards the non-equilibrium, time-conditional dynamics in traditional diffusion and flow-based generative models and instead learns the equilibrium gradient of an implicit energy landscape. Through this approach, we can adopt an optimization-based sampling process at inference time, where samples are obtained by gradient descent on the learned landscape with adjustable step sizes, adaptive optimizers, and adaptive compute. EqM surpasses the generation performance of diffusion/flow models empirically, achieving an FID of 1.90 on ImageNet 256times256. EqM is also theoretically justified to learn and sample from the data manifold. Beyond generation, EqM is a flexible framework that naturally handles tasks including partially noised image denoising, OOD detection, and image composition. By replacing time-conditional velocities with a unified equilibrium landscape, EqM offers a tighter bridge between flow and energy-based models and a simple route to optimization-driven inference.

We give a quantum algorithm for computing an epsilon-approximate Nash equilibrium of a zero-sum game in a m times n payoff matrix with bounded entries. Given a standard quantum oracle for accessing the payoff matrix our algorithm runs in time O(m + ncdot epsilon^{-2.5} + epsilon^{-3}) and outputs a classical representation of the epsilon-approximate Nash equilibrium. This improves upon the best prior quantum runtime of O(m + n cdot epsilon^{-3}) obtained by [vAG19] and the classic O((m + n) cdot epsilon^{-2}) runtime due to [GK95] whenever epsilon = Omega((m +n)^{-1}). We obtain this result by designing new quantum data structures for efficiently sampling from a slowly-changing Gibbs distribution.

We study offline multi-agent reinforcement learning (RL) in Markov games, where the goal is to learn an approximate equilibrium -- such as Nash equilibrium and (Coarse) Correlated Equilibrium -- from an offline dataset pre-collected from the game. Existing works consider relatively restricted tabular or linear models and handle each equilibria separately. In this work, we provide the first framework for sample-efficient offline learning in Markov games under general function approximation, handling all 3 equilibria in a unified manner. By using Bellman-consistent pessimism, we obtain interval estimation for policies' returns, and use both the upper and the lower bounds to obtain a relaxation on the gap of a candidate policy, which becomes our optimization objective. Our results generalize prior works and provide several additional insights. Importantly, we require a data coverage condition that improves over the recently proposed "unilateral concentrability". Our condition allows selective coverage of deviation policies that optimally trade-off between their greediness (as approximate best responses) and coverage, and we show scenarios where this leads to significantly better guarantees. As a new connection, we also show how our algorithmic framework can subsume seemingly different solution concepts designed for the special case of two-player zero-sum games.

Existing theoretical studies on offline reinforcement learning (RL) mostly consider a dataset sampled directly from the target task. In practice, however, data often come from several heterogeneous but related sources. Motivated by this gap, this work aims at rigorously understanding offline RL with multiple datasets that are collected from randomly perturbed versions of the target task instead of from itself. An information-theoretic lower bound is derived, which reveals a necessary requirement on the number of involved sources in addition to that on the number of data samples. Then, a novel HetPEVI algorithm is proposed, which simultaneously considers the sample uncertainties from a finite number of data samples per data source and the source uncertainties due to a finite number of available data sources. Theoretical analyses demonstrate that HetPEVI can solve the target task as long as the data sources collectively provide a good data coverage. Moreover, HetPEVI is demonstrated to be optimal up to a polynomial factor of the horizon length. Finally, the study is extended to offline Markov games and offline robust RL, which demonstrates the generality of the proposed designs and theoretical analyses.

Off-policy evaluation (OPE) is a method for estimating the return of a target policy using some pre-collected observational data generated by a potentially different behavior policy. In some cases, there may be unmeasured variables that can confound the action-reward or action-next-state relationships, rendering many existing OPE approaches ineffective. This paper develops an instrumental variable (IV)-based method for consistent OPE in confounded Markov decision processes (MDPs). Similar to single-stage decision making, we show that IV enables us to correctly identify the target policy's value in infinite horizon settings as well. Furthermore, we propose an efficient and robust value estimator and illustrate its effectiveness through extensive simulations and analysis of real data from a world-leading short-video platform.

Sample efficiency and exploration remain major challenges in online reinforcement learning (RL). A powerful approach that can be applied to address these issues is the inclusion of offline data, such as prior trajectories from a human expert or a sub-optimal exploration policy. Previous methods have relied on extensive modifications and additional complexity to ensure the effective use of this data. Instead, we ask: can we simply apply existing off-policy methods to leverage offline data when learning online? In this work, we demonstrate that the answer is yes; however, a set of minimal but important changes to existing off-policy RL algorithms are required to achieve reliable performance. We extensively ablate these design choices, demonstrating the key factors that most affect performance, and arrive at a set of recommendations that practitioners can readily apply, whether their data comprise a small number of expert demonstrations or large volumes of sub-optimal trajectories. We see that correct application of these simple recommendations can provide a 2.5times improvement over existing approaches across a diverse set of competitive benchmarks, with no additional computational overhead. We have released our code at https://github.com/ikostrikov/rlpd.

Evaluating policies using off-policy data is crucial for applying reinforcement learning to real-world problems such as healthcare and autonomous driving. Previous methods for off-policy evaluation (OPE) generally suffer from high variance or irreducible bias, leading to unacceptably high prediction errors. In this work, we introduce STAR, a framework for OPE that encompasses a broad range of estimators -- which include existing OPE methods as special cases -- that achieve lower mean squared prediction errors. STAR leverages state abstraction to distill complex, potentially continuous problems into compact, discrete models which we call abstract reward processes (ARPs). Predictions from ARPs estimated from off-policy data are provably consistent (asymptotically correct). Rather than proposing a specific estimator, we present a new framework for OPE and empirically demonstrate that estimators within STAR outperform existing methods. The best STAR estimator outperforms baselines in all twelve cases studied, and even the median STAR estimator surpasses the baselines in seven out of the twelve cases.

Offline reinforcement learning (RL) optimizes the policy on a previously collected dataset without any interactions with the environment, yet usually suffers from the distributional shift problem. To mitigate this issue, a typical solution is to impose a policy constraint on a policy improvement objective. However, existing methods generally adopt a ``one-size-fits-all'' practice, i.e., keeping only a single improvement-constraint balance for all the samples in a mini-batch or even the entire offline dataset. In this work, we argue that different samples should be treated with different policy constraint intensities. Based on this idea, a novel plug-in approach named Guided Offline RL (GORL) is proposed. GORL employs a guiding network, along with only a few expert demonstrations, to adaptively determine the relative importance of the policy improvement and policy constraint for every sample. We theoretically prove that the guidance provided by our method is rational and near-optimal. Extensive experiments on various environments suggest that GORL can be easily installed on most offline RL algorithms with statistically significant performance improvements.

Understanding equilibration and thermalization in isolated many-body quantum systems is a central challenge in quantum physics. The traditional approach focuses on the study of the full state of the quantum system which, at equilibrium, is best described by the Diagonal Ensemble. Here, we present Observable Statistical Mechanics, a novel paradigm that shifts attention from the full quantum state to the statistics of measurement outcomes. This approach is grounded in the Maximum Observable Entropy Principle, positing that equilibrium measurement statistics tend to maximize observable entropy under conserved average energy. By focusing on accessible measurements, the theory accurately predicts equilibrium probability distributions without needing detailed microscopic information like the energy eigenstates. Extensive numerical experiments on 7 spin-1/2 Hamiltonians demonstrate the broad applicability and robustness of this framework.

We study off-policy evaluation (OPE) of contextual bandit policies for large discrete action spaces where conventional importance-weighting approaches suffer from excessive variance. To circumvent this variance issue, we propose a new estimator, called OffCEM, that is based on the conjunct effect model (CEM), a novel decomposition of the causal effect into a cluster effect and a residual effect. OffCEM applies importance weighting only to action clusters and addresses the residual causal effect through model-based reward estimation. We show that the proposed estimator is unbiased under a new condition, called local correctness, which only requires that the residual-effect model preserves the relative expected reward differences of the actions within each cluster. To best leverage the CEM and local correctness, we also propose a new two-step procedure for performing model-based estimation that minimizes bias in the first step and variance in the second step. We find that the resulting OffCEM estimator substantially improves bias and variance compared to a range of conventional estimators. Experiments demonstrate that OffCEM provides substantial improvements in OPE especially in the presence of many actions.

MDPs with low-rank transitions -- that is, the transition matrix can be factored into the product of two matrices, left and right -- is a highly representative structure that enables tractable learning. The left matrix enables expressive function approximation for value-based learning and has been studied extensively. In this work, we instead investigate sample-efficient learning with density features, i.e., the right matrix, which induce powerful models for state-occupancy distributions. This setting not only sheds light on leveraging unsupervised learning in RL, but also enables plug-in solutions for convex RL. In the offline setting, we propose an algorithm for off-policy estimation of occupancies that can handle non-exploratory data. Using this as a subroutine, we further devise an online algorithm that constructs exploratory data distributions in a level-by-level manner. As a central technical challenge, the additive error of occupancy estimation is incompatible with the multiplicative definition of data coverage. In the absence of strong assumptions like reachability, this incompatibility easily leads to exponential error blow-up, which we overcome via novel technical tools. Our results also readily extend to the representation learning setting, when the density features are unknown and must be learned from an exponentially large candidate set.

A central problem in machine learning involves modeling complex data-sets using highly flexible families of probability distributions in which learning, sampling, inference, and evaluation are still analytically or computationally tractable. Here, we develop an approach that simultaneously achieves both flexibility and tractability. The essential idea, inspired by non-equilibrium statistical physics, is to systematically and slowly destroy structure in a data distribution through an iterative forward diffusion process. We then learn a reverse diffusion process that restores structure in data, yielding a highly flexible and tractable generative model of the data. This approach allows us to rapidly learn, sample from, and evaluate probabilities in deep generative models with thousands of layers or time steps, as well as to compute conditional and posterior probabilities under the learned model. We additionally release an open source reference implementation of the algorithm.

Offline reinforcement learning enables agents to leverage large pre-collected datasets of environment transitions to learn control policies, circumventing the need for potentially expensive or unsafe online data collection. Significant progress has been made recently in offline model-based reinforcement learning, approaches which leverage a learned dynamics model. This typically involves constructing a probabilistic model, and using the model uncertainty to penalize rewards where there is insufficient data, solving for a pessimistic MDP that lower bounds the true MDP. Existing methods, however, exhibit a breakdown between theory and practice, whereby pessimistic return ought to be bounded by the total variation distance of the model from the true dynamics, but is instead implemented through a penalty based on estimated model uncertainty. This has spawned a variety of uncertainty heuristics, with little to no comparison between differing approaches. In this paper, we compare these heuristics, and design novel protocols to investigate their interaction with other hyperparameters, such as the number of models, or imaginary rollout horizon. Using these insights, we show that selecting these key hyperparameters using Bayesian Optimization produces superior configurations that are vastly different to those currently used in existing hand-tuned state-of-the-art methods, and result in drastically stronger performance.

The entropic fictitious play (EFP) is a recently proposed algorithm that minimizes the sum of a convex functional and entropy in the space of measures -- such an objective naturally arises in the optimization of a two-layer neural network in the mean-field regime. In this work, we provide a concise primal-dual analysis of EFP in the setting where the learning problem exhibits a finite-sum structure. We establish quantitative global convergence guarantees for both the continuous-time and discrete-time dynamics based on properties of a proximal Gibbs measure introduced in Nitanda et al. (2022). Furthermore, our primal-dual framework entails a memory-efficient particle-based implementation of the EFP update, and also suggests a connection to gradient boosting methods. We illustrate the efficiency of our novel implementation in experiments including neural network optimization and image synthesis.

Offline optimization is an important task in numerous material engineering domains where online experimentation to collect data is too expensive and needs to be replaced by an in silico maximization of a surrogate of the black-box function. Although such a surrogate can be learned from offline data, its prediction might not be reliable outside the offline data regime, which happens when the surrogate has narrow prediction margin and is (therefore) sensitive to small perturbations of its parameterization. This raises the following questions: (1) how to regulate the sensitivity of a surrogate model; and (2) whether conditioning an offline optimizer with such less sensitive surrogate will lead to better optimization performance. To address these questions, we develop an optimizable sensitivity measurement for the surrogate model, which then inspires a sensitivity-informed regularizer that is applicable to a wide range of offline optimizers. This development is both orthogonal and synergistic to prior research on offline optimization, which is demonstrated in our extensive experiment benchmark.

We present a faster algorithm to generate a warm start for sampling an arbitrary logconcave density specified by an evaluation oracle, leading to the first sub-cubic sampling algorithms for inputs in (near-)isotropic position. A long line of prior work incurred a warm-start penalty of at least linear in the dimension, hitting a cubic barrier, even for the special case of uniform sampling from convex bodies. Our improvement relies on two key ingredients of independent interest. (1) We show how to sample given a warm start in weaker notions of distance, in particular q-R\'enyi divergence for q=mathcal{O}(1), whereas previous analyses required stringent infty-R\'enyi divergence (with the exception of Hit-and-Run, whose known mixing time is higher). This marks the first improvement in the required warmness since Lov\'asz and Simonovits (1991). (2) We refine and generalize the log-Sobolev inequality of Lee and Vempala (2018), originally established for isotropic logconcave distributions in terms of the diameter of the support, to logconcave distributions in terms of a geometric average of the support diameter and the largest eigenvalue of the covariance matrix.

Increasing the scale of reinforcement learning experiments has allowed researchers to achieve unprecedented results in both training sophisticated agents for video games, and in sim-to-real transfer for robotics. Typically such experiments rely on large distributed systems and require expensive hardware setups, limiting wider access to this exciting area of research. In this work we aim to solve this problem by optimizing the efficiency and resource utilization of reinforcement learning algorithms instead of relying on distributed computation. We present the "Sample Factory", a high-throughput training system optimized for a single-machine setting. Our architecture combines a highly efficient, asynchronous, GPU-based sampler with off-policy correction techniques, allowing us to achieve throughput higher than 10^5 environment frames/second on non-trivial control problems in 3D without sacrificing sample efficiency. We extend Sample Factory to support self-play and population-based training and apply these techniques to train highly capable agents for a multiplayer first-person shooter game. The source code is available at https://github.com/alex-petrenko/sample-factory

We introduce a gradient-free framework for Bayesian Optimal Experimental Design (BOED) in sequential settings, aimed at complex systems where gradient information is unavailable. Our method combines Ensemble Kalman Inversion (EKI) for design optimization with the Affine-Invariant Langevin Dynamics (ALDI) sampler for efficient posterior sampling-both of which are derivative-free and ensemble-based. To address the computational challenges posed by nested expectations in BOED, we propose variational Gaussian and parametrized Laplace approximations that provide tractable upper and lower bounds on the Expected Information Gain (EIG). These approximations enable scalable utility estimation in high-dimensional spaces and PDE-constrained inverse problems. We demonstrate the performance of our framework through numerical experiments ranging from linear Gaussian models to PDE-based inference tasks, highlighting the method's robustness, accuracy, and efficiency in information-driven experimental design.

We consider the problem of estimating the optimal transport map between two probability distributions, P and Q in mathbb R^d, on the basis of i.i.d. samples. All existing statistical analyses of this problem require the assumption that the transport map is Lipschitz, a strong requirement that, in particular, excludes any examples where the transport map is discontinuous. As a first step towards developing estimation procedures for discontinuous maps, we consider the important special case where the data distribution Q is a discrete measure supported on a finite number of points in mathbb R^d. We study a computationally efficient estimator initially proposed by Pooladian and Niles-Weed (2021), based on entropic optimal transport, and show in the semi-discrete setting that it converges at the minimax-optimal rate n^{-1/2}, independent of dimension. Other standard map estimation techniques both lack finite-sample guarantees in this setting and provably suffer from the curse of dimensionality. We confirm these results in numerical experiments, and provide experiments for other settings, not covered by our theory, which indicate that the entropic estimator is a promising methodology for other discontinuous transport map estimation problems.

Offline reinforcement learning (RL) offers a promising direction for learning policies from pre-collected datasets without requiring further interactions with the environment. However, existing methods struggle to handle out-of-distribution (OOD) extrapolation errors, especially in sparse reward or scarce data settings. In this paper, we propose a novel training algorithm called Conservative Density Estimation (CDE), which addresses this challenge by explicitly imposing constraints on the state-action occupancy stationary distribution. CDE overcomes the limitations of existing approaches, such as the stationary distribution correction method, by addressing the support mismatch issue in marginal importance sampling. Our method achieves state-of-the-art performance on the D4RL benchmark. Notably, CDE consistently outperforms baselines in challenging tasks with sparse rewards or insufficient data, demonstrating the advantages of our approach in addressing the extrapolation error problem in offline RL.

Most offline reinforcement learning (RL) algorithms return a target policy maximizing a trade-off between (1) the expected performance gain over the behavior policy that collected the dataset, and (2) the risk stemming from the out-of-distribution-ness of the induced state-action occupancy. It follows that the performance of the target policy is strongly related to the performance of the behavior policy and, thus, the trajectory return distribution of the dataset. We show that in mixed datasets consisting of mostly low-return trajectories and minor high-return trajectories, state-of-the-art offline RL algorithms are overly restrained by low-return trajectories and fail to exploit high-performing trajectories to the fullest. To overcome this issue, we show that, in deterministic MDPs with stochastic initial states, the dataset sampling can be re-weighted to induce an artificial dataset whose behavior policy has a higher return. This re-weighted sampling strategy may be combined with any offline RL algorithm. We further analyze that the opportunity for performance improvement over the behavior policy correlates with the positive-sided variance of the returns of the trajectories in the dataset. We empirically show that while CQL, IQL, and TD3+BC achieve only a part of this potential policy improvement, these same algorithms combined with our reweighted sampling strategy fully exploit the dataset. Furthermore, we empirically demonstrate that, despite its theoretical limitation, the approach may still be efficient in stochastic environments. The code is available at https://github.com/Improbable-AI/harness-offline-rl.

We introduce a theoretical framework for sampling from unnormalized densities based on a smoothing scheme that uses an isotropic Gaussian kernel with a single fixed noise scale. We prove one can decompose sampling from a density (minimal assumptions made on the density) into a sequence of sampling from log-concave conditional densities via accumulation of noisy measurements with equal noise levels. Our construction is unique in that it keeps track of a history of samples, making it non-Markovian as a whole, but it is lightweight algorithmically as the history only shows up in the form of a running empirical mean of samples. Our sampling algorithm generalizes walk-jump sampling (Saremi & Hyv\"arinen, 2019). The "walk" phase becomes a (non-Markovian) chain of (log-concave) Markov chains. The "jump" from the accumulated measurements is obtained by empirical Bayes. We study our sampling algorithm quantitatively using the 2-Wasserstein metric and compare it with various Langevin MCMC algorithms. We also report a remarkable capacity of our algorithm to "tunnel" between modes of a distribution.

We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more gradient updates than the number of energy evaluations and model samples, allowing us to scale to much larger problem settings than previously explored by similar methods. Our framework is theoretically grounded in stochastic optimal control and shares the same theoretical guarantees as Adjoint Matching, being able to train without the need for corrective measures that push samples towards the target distribution. We show how to incorporate key symmetries, as well as periodic boundary conditions, for modeling molecules in both cartesian and torsional coordinates. We demonstrate the effectiveness of our approach through extensive experiments on classical energy functions, and further scale up to neural network-based energy models where we perform amortized conformer generation across many molecular systems. To encourage further research in developing highly scalable sampling methods, we plan to open source these challenging benchmarks, where successful methods can directly impact progress in computational chemistry.

Guided sampling is a vital approach for applying diffusion models in real-world tasks that embeds human-defined guidance during the sampling procedure. This paper considers a general setting where the guidance is defined by an (unnormalized) energy function. The main challenge for this setting is that the intermediate guidance during the diffusion sampling procedure, which is jointly defined by the sampling distribution and the energy function, is unknown and is hard to estimate. To address this challenge, we propose an exact formulation of the intermediate guidance as well as a novel training objective named contrastive energy prediction (CEP) to learn the exact guidance. Our method is guaranteed to converge to the exact guidance under unlimited model capacity and data samples, while previous methods can not. We demonstrate the effectiveness of our method by applying it to offline reinforcement learning (RL). Extensive experiments on D4RL benchmarks demonstrate that our method outperforms existing state-of-the-art algorithms. We also provide some examples of applying CEP for image synthesis to demonstrate the scalability of CEP on high-dimensional data.

Understanding and analyzing markets is crucial, yet analytical equilibrium solutions remain largely infeasible. Recent breakthroughs in equilibrium computation rely on zeroth-order policy gradient estimation. These approaches commonly suffer from high variance and are computationally expensive. The use of fully differentiable simulators would enable more efficient gradient estimation. However, the discrete allocation of goods in economic simulations is a non-differentiable operation. This renders the first-order Monte Carlo gradient estimator inapplicable and the learning feedback systematically misleading. We propose a novel smoothing technique that creates a surrogate market game, in which first-order methods can be applied. We provide theoretical bounds on the resulting bias which justifies solving the smoothed game instead. These bounds also allow choosing the smoothing strength a priori such that the resulting estimate has low variance. Furthermore, we validate our approach via numerous empirical experiments. Our method theoretically and empirically outperforms zeroth-order methods in approximation quality and computational efficiency.

We present a new algorithm to optimize distributions defined implicitly by parameterized stochastic diffusions. Doing so allows us to modify the outcome distribution of sampling processes by optimizing over their parameters. We introduce a general framework for first-order optimization of these processes, that performs jointly, in a single loop, optimization and sampling steps. This approach is inspired by recent advances in bilevel optimization and automatic implicit differentiation, leveraging the point of view of sampling as optimization over the space of probability distributions. We provide theoretical guarantees on the performance of our method, as well as experimental results demonstrating its effectiveness in real-world settings.

We introduce a novel framework for efficient sampling from complex, unnormalised target distributions by exploiting multiscale dynamics. Traditional score-based sampling methods either rely on learned approximations of the score function or involve computationally expensive nested Markov chain Monte Carlo (MCMC) loops. In contrast, the proposed approach leverages stochastic averaging within a slow-fast system of stochastic differential equations (SDEs) to estimate intermediate scores along a diffusion path without training or inner-loop MCMC. Two algorithms are developed under this framework: MultALMC, which uses multiscale annealed Langevin dynamics, and MultCDiff, based on multiscale controlled diffusions for the reverse-time Ornstein-Uhlenbeck process. Both overdamped and underdamped variants are considered, with theoretical guarantees of convergence to the desired diffusion path. The framework is extended to handle heavy-tailed target distributions using Student's t-based noise models and tailored fast-process dynamics. Empirical results across synthetic and real-world benchmarks, including multimodal and high-dimensional distributions, demonstrate that the proposed methods are competitive with existing samplers in terms of accuracy and efficiency, without the need for learned models.

Offline-to-online reinforcement learning (RL) is a training paradigm that combines pre-training on a pre-collected dataset with fine-tuning in an online environment. However, the incorporation of online fine-tuning can intensify the well-known distributional shift problem. Existing solutions tackle this problem by imposing a policy constraint on the policy improvement objective in both offline and online learning. They typically advocate a single balance between policy improvement and constraints across diverse data collections. This one-size-fits-all manner may not optimally leverage each collected sample due to the significant variation in data quality across different states. To this end, we introduce Family Offline-to-Online RL (FamO2O), a simple yet effective framework that empowers existing algorithms to determine state-adaptive improvement-constraint balances. FamO2O utilizes a universal model to train a family of policies with different improvement/constraint intensities, and a balance model to select a suitable policy for each state. Theoretically, we prove that state-adaptive balances are necessary for achieving a higher policy performance upper bound. Empirically, extensive experiments show that FamO2O offers a statistically significant improvement over various existing methods, achieving state-of-the-art performance on the D4RL benchmark. Codes are available at https://github.com/LeapLabTHU/FamO2O.

During 2023, two interesting results were proven about the limit behavior of game dynamics: First, it was shown that there is a game for which no dynamics converges to the Nash equilibria. Second, it was shown that the sink equilibria of a game adequately capture the limit behavior of natural game dynamics. These two results have created a need and opportunity to articulate a principled computational theory of the meaning of the game that is based on game dynamics. Given any game in normal form, and any prior distribution of play, we study the problem of computing the asymptotic behavior of a class of natural dynamics called the noisy replicator dynamics as a limit distribution over the sink equilibria of the game. When the prior distribution has pure strategy support, we prove this distribution can be computed efficiently, in near-linear time to the size of the best-response graph. When the distribution can be sampled -- for example, if it is the uniform distribution over all mixed strategy profiles -- we show through experiments that the limit distribution of reasonably large games can be estimated quite accurately through sampling and simulation.

Efficient equilibrium sampling of molecular conformations remains a core challenge in computational chemistry and statistical inference. Classical approaches such as molecular dynamics or Markov chain Monte Carlo inherently lack amortization; the computational cost of sampling must be paid in-full for each system of interest. The widespread success of generative models has inspired interest into overcoming this limitation through learning sampling algorithms. Despite performing on par with conventional methods when trained on a single system, learned samplers have so far demonstrated limited ability to transfer across systems. We prove that deep learning enables the design of scalable and transferable samplers by introducing Prose, a 280 million parameter all-atom transferable normalizing flow trained on a corpus of peptide molecular dynamics trajectories up to 8 residues in length. Prose draws zero-shot uncorrelated proposal samples for arbitrary peptide systems, achieving the previously intractable transferability across sequence length, whilst retaining the efficient likelihood evaluation of normalizing flows. Through extensive empirical evaluation we demonstrate the efficacy of Prose as a proposal for a variety of sampling algorithms, finding a simple importance sampling-based finetuning procedure to achieve superior performance to established methods such as sequential Monte Carlo on unseen tetrapeptides. We open-source the Prose codebase, model weights, and training dataset, to further stimulate research into amortized sampling methods and finetuning objectives.

This paper studies the black-box optimization task which aims to find the maxima of a black-box function using a static set of its observed input-output pairs. This is often achieved via learning and optimizing a surrogate function with that offline data. Alternatively, it can also be framed as an inverse modeling task that maps a desired performance to potential input candidates that achieve it. Both approaches are constrained by the limited amount of offline data. To mitigate this limitation, we introduce a new perspective that casts offline optimization as a distributional translation task. This is formulated as learning a probabilistic bridge transforming an implicit distribution of low-value inputs (i.e., offline data) into another distribution of high-value inputs (i.e., solution candidates). Such probabilistic bridge can be learned using low- and high-value inputs sampled from synthetic functions that resemble the target function. These synthetic functions are constructed as the mean posterior of multiple Gaussian processes fitted with different parameterizations on the offline data, alleviating the data bottleneck. The proposed approach is evaluated on an extensive benchmark comprising most recent methods, demonstrating significant improvement and establishing a new state-of-the-art performance. Our code is publicly available at https://github.com/cuong-dm/ROOT.

Offline-to-online RL can make full use of pre-collected offline datasets to initialize policies, resulting in higher sample efficiency and better performance compared to only using online algorithms alone for policy training. However, direct fine-tuning of the pre-trained policy tends to result in sub-optimal performance. A primary reason is that conservative offline RL methods diminish the agent's capability of exploration, thereby impacting online fine-tuning performance. To encourage agent's exploration during online fine-tuning and enhance the overall online fine-tuning performance, we propose a generalized reward augmentation method called Sample Efficient Reward Augmentation (SERA). Specifically, SERA encourages agent to explore by computing Q conditioned entropy as intrinsic reward. The advantage of SERA is that it can extensively utilize offline pre-trained Q to encourage agent uniformly coverage of state space while considering the imbalance between the distributions of high-value and low-value states. Additionally, SERA can be effortlessly plugged into various RL algorithms to improve online fine-tuning and ensure sustained asymptotic improvement. Moreover, extensive experimental results demonstrate that when conducting offline-to-online problems, SERA consistently and effectively enhances the performance of various offline algorithms.

Some classical uncertainty quantification problems require the estimation of multiple expectations. Estimating all of them accurately is crucial and can have a major impact on the analysis to perform, and standard existing Monte Carlo methods can be costly to do so. We propose here a new procedure based on importance sampling and control variates for estimating more efficiently multiple expectations with the same sample. We first show that there exists a family of optimal estimators combining both importance sampling and control variates, which however cannot be used in practice because they require the knowledge of the values of the expectations to estimate. Motivated by the form of these optimal estimators and some interesting properties, we therefore propose an adaptive algorithm. The general idea is to adaptively update the parameters of the estimators for approaching the optimal ones. We suggest then a quantitative stopping criterion that exploits the trade-off between approaching these optimal parameters and having a sufficient budget left. This left budget is then used to draw a new independent sample from the final sampling distribution, allowing to get unbiased estimators of the expectations. We show how to apply our procedure to sensitivity analysis, by estimating Sobol' indices and quantifying the impact of the input distributions. Finally, realistic test cases show the practical interest of the proposed algorithm, and its significant improvement over estimating the expectations separately.

Motivated by emerging applications such as live-streaming e-commerce, promotions and recommendations, we introduce and solve a general class of non-stationary multi-armed bandit problems that have the following two features: (i) the decision maker can pull and collect rewards from up to K,(ge 1) out of N different arms in each time period; (ii) the expected reward of an arm immediately drops after it is pulled, and then non-parametrically recovers as the arm's idle time increases. With the objective of maximizing the expected cumulative reward over T time periods, we design a class of ``Purely Periodic Policies'' that jointly set a period to pull each arm. For the proposed policies, we prove performance guarantees for both the offline problem and the online problems. For the offline problem when all model parameters are known, the proposed periodic policy obtains an approximation ratio that is at the order of 1-mathcal O(1/K), which is asymptotically optimal when K grows to infinity. For the online problem when the model parameters are unknown and need to be dynamically learned, we integrate the offline periodic policy with the upper confidence bound procedure to construct on online policy. The proposed online policy is proved to approximately have mathcal O(NT) regret against the offline benchmark. Our framework and policy design may shed light on broader offline planning and online learning applications with non-stationary and recovering rewards.

Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann generators tackle this problem by pairing normalizing flows with importance sampling to obtain uncorrelated samples under the target distribution. In this paper, we extend the Boltzmann generator framework with two key contributions, denoting our framework Sequential Boltzmann Generators (SBG). The first is a highly efficient Transformer-based normalizing flow operating directly on all-atom Cartesian coordinates. In contrast to the equivariant continuous flows of prior methods, we leverage exactly invertible non-equivariant architectures which are highly efficient during both sample generation and likelihood evaluation. This efficiency unlocks more sophisticated inference strategies beyond standard importance sampling. In particular, we perform inference-time scaling of flow samples using a continuous-time variant of sequential Monte Carlo, in which flow samples are transported towards the target distribution with annealed Langevin dynamics. SBG achieves state-of-the-art performance w.r.t. all metrics on peptide systems, demonstrating the first equilibrium sampling in Cartesian coordinates of tri-, tetra- and hexa-peptides that were thus far intractable for prior Boltzmann generators.

Reinforcement learning (RL) algorithms aim to balance exploiting the current best strategy with exploring new options that could lead to higher rewards. Most common RL algorithms use undirected exploration, i.e., select random sequences of actions. Exploration can also be directed using intrinsic rewards, such as curiosity or model epistemic uncertainty. However, effectively balancing task and intrinsic rewards is challenging and often task-dependent. In this work, we introduce a framework, MaxInfoRL, for balancing intrinsic and extrinsic exploration. MaxInfoRL steers exploration towards informative transitions, by maximizing intrinsic rewards such as the information gain about the underlying task. When combined with Boltzmann exploration, this approach naturally trades off maximization of the value function with that of the entropy over states, rewards, and actions. We show that our approach achieves sublinear regret in the simplified setting of multi-armed bandits. We then apply this general formulation to a variety of off-policy model-free RL methods for continuous state-action spaces, yielding novel algorithms that achieve superior performance across hard exploration problems and complex scenarios such as visual control tasks.

We initiate the study of statistical inference and A/B testing for first-price pacing equilibria (FPPE). The FPPE model captures the dynamics resulting from large-scale first-price auction markets where buyers use pacing-based budget management. Such markets arise in the context of internet advertising, where budgets are prevalent. We propose a statistical framework for the FPPE model, in which a limit FPPE with a continuum of items models the long-run steady-state behavior of the auction platform, and an observable FPPE consisting of a finite number of items provides the data to estimate primitives of the limit FPPE, such as revenue, Nash social welfare (a fair metric of efficiency), and other parameters of interest. We develop central limit theorems and asymptotically valid confidence intervals. Furthermore, we establish the asymptotic local minimax optimality of our estimators. We then show that the theory can be used for conducting statistically valid A/B testing on auction platforms. Numerical simulations verify our central limit theorems, and empirical coverage rates for our confidence intervals agree with our theory.

Reinforcement learning (RL) has recently become the core paradigm for aligning and strengthening large language models (LLMs). Yet, applying RL in off-policy settings--where stale data from past policies are used for training--improves sample efficiency, but remains challenging: policy entropy declines sharply, optimization often becomes unstable and may even collapse. Through theoretical and empirical analysis, we identify two key insights: (i) an imbalance in optimization, where negative-advantage samples dominate the policy gradient, suppressing useful behaviors and risking gradient explosions; and (ii) the derived Entropy-Clip Rule, which reveals that the fixed clipping mechanism in PPO-like objectives systematically blocks entropy-increasing updates, thereby driving the policy toward over-exploitation at the expense of exploration. Building on these insights, we propose BAlanced Policy Optimization with Adaptive Clipping (BAPO), a simple yet effective method that dynamically adjusts clipping bounds to adaptively re-balance positive and negative contributions, preserve entropy, and stabilize RL optimization. Across diverse off-policy scenarios--including sample replay and partial rollout--BAPO achieves fast, stable, and data-efficient training. On AIME 2024 and AIME 2025 benchmarks, our 7B BAPO model surpasses open-source counterparts such as SkyWork-OR1-7B, while our 32B BAPO model not only achieves state-of-the-art results among models of the same scale but also outperforms leading proprietary systems like o3-mini and Gemini-2.5-Flash-Thinking.

Diffusion-based image restoration (IR) methods aim to use diffusion models to recover high-quality (HQ) images from degraded images and achieve promising performance. Due to the inherent property of diffusion models, most of these methods need long serial sampling chains to restore HQ images step-by-step. As a result, it leads to expensive sampling time and high computation costs. Moreover, such long sampling chains hinder understanding the relationship between the restoration results and the inputs since it is hard to compute the gradients in the whole chains. In this work, we aim to rethink the diffusion-based IR models through a different perspective, i.e., a deep equilibrium (DEQ) fixed point system. Specifically, we derive an analytical solution by modeling the entire sampling chain in diffusion-based IR models as a joint multivariate fixed point system. With the help of the analytical solution, we are able to conduct single-image sampling in a parallel way and restore HQ images without training. Furthermore, we compute fast gradients in DEQ and found that initialization optimization can boost performance and control the generation direction. Extensive experiments on benchmarks demonstrate the effectiveness of our proposed method on typical IR tasks and real-world settings. The code and models will be made publicly available.

Polar slice sampling (Roberts & Rosenthal, 2002) is a Markov chain approach for approximate sampling of distributions that is difficult, if not impossible, to implement efficiently, but behaves provably well with respect to the dimension. By updating the directional and radial components of chain iterates separately, we obtain a family of samplers that mimic polar slice sampling, and yet can be implemented efficiently. Numerical experiments in a variety of settings indicate that our proposed algorithm outperforms the two most closely related approaches, elliptical slice sampling (Murray et al., 2010) and hit-and-run uniform slice sampling (MacKay, 2003). We prove the well-definedness and convergence of our methods under suitable assumptions on the target distribution.

We introduce a multi-fidelity estimator of covariance matrices that employs the log-Euclidean geometry of the symmetric positive-definite manifold. The estimator fuses samples from a hierarchy of data sources of differing fidelities and costs for variance reduction while guaranteeing definiteness, in contrast with previous approaches. The new estimator makes covariance estimation tractable in applications where simulation or data collection is expensive; to that end, we develop an optimal sample allocation scheme that minimizes the mean-squared error of the estimator given a fixed budget. Guaranteed definiteness is crucial to metric learning, data assimilation, and other downstream tasks. Evaluations of our approach using data from physical applications (heat conduction, fluid dynamics) demonstrate more accurate metric learning and speedups of more than one order of magnitude compared to benchmarks.

Actor-critic algorithms have become a cornerstone in reinforcement learning (RL), leveraging the strengths of both policy-based and value-based methods. Despite recent progress in understanding their statistical efficiency, no existing work has successfully learned an epsilon-optimal policy with a sample complexity of O(1/epsilon^2) trajectories with general function approximation when strategic exploration is necessary. We address this open problem by introducing a novel actor-critic algorithm that attains a sample-complexity of O(dH^5 log|A|/epsilon^2 + d H^4 log|F|/ epsilon^2) trajectories, and accompanying T regret when the Bellman eluder dimension d does not increase with T at more than a log T rate. Here, F is the critic function class, A is the action space, and H is the horizon in the finite horizon MDP setting. Our algorithm integrates optimism, off-policy critic estimation targeting the optimal Q-function, and rare-switching policy resets. We extend this to the setting of Hybrid RL, showing that initializing the critic with offline data yields sample efficiency gains compared to purely offline or online RL. Further, utilizing access to offline data, we provide a non-optimistic provably efficient actor-critic algorithm that only additionally requires N_{off} geq c_{off}^*dH^4/epsilon^2 in exchange for omitting optimism, where c_{off}^* is the single-policy concentrability coefficient and N_{off} is the number of offline samples. This addresses another open problem in the literature. We further provide numerical experiments to support our theoretical findings.

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target experiment using a static (offline) dataset of its previous input-output queries. Such an approach is, however, fraught with an out-of-distribution issue where the learned surrogate becomes inaccurate outside the offline data regimes. To mitigate this, existing offline optimizers have proposed numerous conditioning techniques to prevent the learned surrogate from being too erratic. Nonetheless, such conditioning strategies are often specific to particular surrogate or search models, which might not generalize to a different model choice. This motivates us to develop a model-agnostic approach instead, which incorporates a notion of model sharpness into the training loss of the surrogate as a regularizer. Our approach is supported by a new theoretical analysis demonstrating that reducing surrogate sharpness on the offline dataset provably reduces its generalized sharpness on unseen data. Our analysis extends existing theories from bounding generalized prediction loss (on unseen data) with loss sharpness to bounding the worst-case generalized surrogate sharpness with its empirical estimate on training data, providing a new perspective on sharpness regularization. Our extensive experimentation on a diverse range of optimization tasks also shows that reducing surrogate sharpness often leads to significant improvement, marking (up to) a noticeable 9.6% performance boost. Our code is publicly available at https://github.com/cuong-dm/IGNITE

Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In this work, we introduce a Boltzmann generator built on discrete flow matching, specifically tailored for systems with discrete phase-space coordinates (e.g., the Ising model or crystalline compounds). This approach enables a single model to sample free energy surfaces over a wide temperature range with minimal training overhead. In addition, the model generation is scalable to larger lattice sizes than those in the training set. We demonstrate the effectiveness of our approach on the 2D Ising model, showing efficient and reliable free energy sampling. This framework provides a scalable and computationally efficient solution for discrete coordinate systems and can be extended to sample the alchemical degrees of freedom in crystalline compounds.

Reinforcement learning (RL) in the real world necessitates the development of procedures that enable agents to explore without causing harm to themselves or others. The most successful solutions to the problem of safe RL leverage offline data to learn a safe-set, enabling safe online exploration. However, this approach to safe-learning is often constrained by the demonstrations that are available for learning. In this paper we investigate the influence of the quantity and quality of data used to train the initial safe learning problem offline on the ability to learn safe-RL policies online. Specifically, we focus on tasks with spatially extended goal states where we have few or no demonstrations available. Classically this problem is addressed either by using hand-designed controllers to generate data or by collecting user-generated demonstrations. However, these methods are often expensive and do not scale to more complex tasks and environments. To address this limitation we propose an unsupervised RL-based offline data collection procedure, to learn complex and scalable policies without the need for hand-designed controllers or user demonstrations. Our research demonstrates the significance of providing sufficient demonstrations for agents to learn optimal safe-RL policies online, and as a result, we propose optimistic forgetting, a novel online safe-RL approach that is practical for scenarios with limited data. Further, our unsupervised data collection approach highlights the need to balance diversity and optimality for safe online exploration.

Offline reinforcement learning (RL) can in principle synthesize more optimal behavior from a dataset consisting only of suboptimal trials. One way that this can happen is by "stitching" together the best parts of otherwise suboptimal trajectories that overlap on similar states, to create new behaviors where each individual state is in-distribution, but the overall returns are higher. However, in many interesting and complex applications, such as autonomous navigation and dialogue systems, the state is partially observed. Even worse, the state representation is unknown or not easy to define. In such cases, policies and value functions are often conditioned on observation histories instead of states. In these cases, it is not clear if the same kind of "stitching" is feasible at the level of observation histories, since two different trajectories would always have different histories, and thus "similar states" that might lead to effective stitching cannot be leveraged. Theoretically, we show that standard offline RL algorithms conditioned on observation histories suffer from poor sample complexity, in accordance with the above intuition. We then identify sufficient conditions under which offline RL can still be efficient -- intuitively, it needs to learn a compact representation of history comprising only features relevant for action selection. We introduce a bisimulation loss that captures the extent to which this happens, and propose that offline RL can explicitly optimize this loss to aid worst-case sample complexity. Empirically, we show that across a variety of tasks either our proposed loss improves performance, or the value of this loss is already minimized as a consequence of standard offline RL, indicating that it correlates well with good performance.

Equilibrium propagation (EP) is a compelling alternative to the backpropagation of error algorithm (BP) for computing gradients of neural networks on biological or analog neuromorphic substrates. Still, the algorithm requires weight symmetry and infinitesimal equilibrium perturbations, i.e., nudges, to estimate unbiased gradients efficiently. Both requirements are challenging to implement in physical systems. Yet, whether and how weight asymmetry affects its applicability is unknown because, in practice, it may be masked by biases introduced through the finite nudge. To address this question, we study generalized EP, which can be formulated without weight symmetry, and analytically isolate the two sources of bias. For complex-differentiable non-symmetric networks, we show that the finite nudge does not pose a problem, as exact derivatives can still be estimated via a Cauchy integral. In contrast, weight asymmetry introduces bias resulting in low task performance due to poor alignment of EP's neuronal error vectors compared to BP. To mitigate this issue, we present a new homeostatic objective that directly penalizes functional asymmetries of the Jacobian at the network's fixed point. This homeostatic objective dramatically improves the network's ability to solve complex tasks such as ImageNet 32x32. Our results lay the theoretical groundwork for studying and mitigating the adverse effects of imperfections of physical networks on learning algorithms that rely on the substrate's relaxation dynamics.

In recent years, diffusion models trained on equilibrium molecular distributions have proven effective for sampling biomolecules. Beyond direct sampling, the score of such a model can also be used to derive the forces that act on molecular systems. However, while classical diffusion sampling usually recovers the training distribution, the corresponding energy-based interpretation of the learned score is often inconsistent with this distribution, even for low-dimensional toy systems. We trace this inconsistency to inaccuracies of the learned score at very small diffusion timesteps, where the model must capture the correct evolution of the data distribution. In this regime, diffusion models fail to satisfy the Fokker--Planck equation, which governs the evolution of the score. We interpret this deviation as one source of the observed inconsistencies and propose an energy-based diffusion model with a Fokker--Planck-derived regularization term to enforce consistency. We demonstrate our approach by sampling and simulating multiple biomolecular systems, including fast-folding proteins, and by introducing a state-of-the-art transferable Boltzmann emulator for dipeptides that supports simulation and achieves improved consistency and efficient sampling. Our code, model weights, and self-contained JAX and PyTorch notebooks are available at https://github.com/noegroup/ScoreMD.

This work derives methods for performing nonparametric, nonasymptotic statistical inference for population means under the constraint of local differential privacy (LDP). Given bounded observations (X_1, dots, X_n) with mean mu^star that are privatized into (Z_1, dots, Z_n), we present confidence intervals (CI) and time-uniform confidence sequences (CS) for mu^star when only given access to the privatized data. To achieve this, we introduce a nonparametric and sequentially interactive generalization of Warner's famous ``randomized response'' mechanism, satisfying LDP for arbitrary bounded random variables, and then provide CIs and CSs for their means given access to the resulting privatized observations. For example, our results yield private analogues of Hoeffding's inequality in both fixed-time and time-uniform regimes. We extend these Hoeffding-type CSs to capture time-varying (non-stationary) means, and conclude by illustrating how these methods can be used to conduct private online A/B tests.

Inverse design refers to the problem of optimizing the input of an objective function in order to enact a target outcome. For many real-world engineering problems, the objective function takes the form of a simulator that predicts how the system state will evolve over time, and the design challenge is to optimize the initial conditions that lead to a target outcome. Recent developments in learned simulation have shown that graph neural networks (GNNs) can be used for accurate, efficient, differentiable estimation of simulator dynamics, and support high-quality design optimization with gradient- or sampling-based optimization procedures. However, optimizing designs from scratch requires many expensive model queries, and these procedures exhibit basic failures on either non-convex or high-dimensional problems.In this work, we show how denoising diffusion models (DDMs) can be used to solve inverse design problems efficiently and propose a particle sampling algorithm for further improving their efficiency. We perform experiments on a number of fluid dynamics design challenges, and find that our approach substantially reduces the number of calls to the simulator compared to standard techniques.

Reinforcement learning is time-consuming for complex tasks due to the need for large amounts of training data. Recent advances in GPU-based simulation, such as Isaac Gym, have sped up data collection thousands of times on a commodity GPU. Most prior works used on-policy methods like PPO due to their simplicity and ease of scaling. Off-policy methods are more data efficient but challenging to scale, resulting in a longer wall-clock training time. This paper presents a Parallel Q-Learning (PQL) scheme that outperforms PPO in wall-clock time while maintaining superior sample efficiency of off-policy learning. PQL achieves this by parallelizing data collection, policy learning, and value learning. Different from prior works on distributed off-policy learning, such as Apex, our scheme is designed specifically for massively parallel GPU-based simulation and optimized to work on a single workstation. In experiments, we demonstrate that Q-learning can be scaled to tens of thousands of parallel environments and investigate important factors affecting learning speed. The code is available at https://github.com/Improbable-AI/pql.

Molecular dynamics (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with timesteps on the order of femtoseconds (1fs=10^{-15}s). MD is often used to compute equilibrium properties, which requires sampling from an equilibrium distribution such as the Boltzmann distribution. However, many important processes, such as binding and folding, occur over timescales of milliseconds or beyond, and cannot be efficiently sampled with conventional MD. Furthermore, new MD simulations need to be performed for each molecular system studied. We present Timewarp, an enhanced sampling method which uses a normalising flow as a proposal distribution in a Markov chain Monte Carlo method targeting the Boltzmann distribution. The flow is trained offline on MD trajectories and learns to make large steps in time, simulating the molecular dynamics of 10^{5} - 10^{6}:fs. Crucially, Timewarp is transferable between molecular systems: once trained, we show that it generalises to unseen small peptides (2-4 amino acids) at all-atom resolution, exploring their metastable states and providing wall-clock acceleration of sampling compared to standard MD. Our method constitutes an important step towards general, transferable algorithms for accelerating MD.

Off-policy reinforcement learning (RL) has proven to be a powerful framework for guiding agents' actions in environments with stochastic rewards and unknown or noisy state dynamics. In many real-world settings, these agents must operate in multiple environments, each with slightly different dynamics. For example, we may be interested in developing policies to guide medical treatment for patients with and without a given disease, or policies to navigate curriculum design for students with and without a learning disability. Here, we introduce nested policy fitted Q-iteration (NFQI), an RL framework that finds optimal policies in environments that exhibit such a structure. Our approach develops a nested Q-value function that takes advantage of the shared structure between two groups of observations from two separate environments while allowing their policies to be distinct from one another. We find that NFQI yields policies that rely on relevant features and perform at least as well as a policy that does not consider group structure. We demonstrate NFQI's performance using an OpenAI Gym environment and a clinical decision making RL task. Our results suggest that NFQI can develop policies that are better suited to many real-world clinical environments.

Recent years have witnessed the rapid progress and broad application of diffusion probabilistic models (DPMs). Sampling from DPMs can be viewed as solving an ordinary differential equation (ODE). Despite the promising performance, the generation of DPMs usually consumes much time due to the large number of function evaluations (NFE). Though recent works have accelerated the sampling to around 20 steps with high-order solvers, the sample quality with less than 10 NFE can still be improved. In this paper, we propose a unified sampling framework (USF) to study the optional strategies for solver. Under this framework, we further reveal that taking different solving strategies at different timesteps may help further decrease the truncation error, and a carefully designed solver schedule has the potential to improve the sample quality by a large margin. Therefore, we propose a new sampling framework based on the exponential integral formulation that allows free choices of solver strategy at each step and design specific decisions for the framework. Moreover, we propose S^3, a predictor-based search method that automatically optimizes the solver schedule to get a better time-quality trade-off of sampling. We demonstrate that S^3 can find outstanding solver schedules which outperform the state-of-the-art sampling methods on CIFAR-10, CelebA, ImageNet, and LSUN-Bedroom datasets. Specifically, we achieve 2.69 FID with 10 NFE and 6.86 FID with 5 NFE on CIFAR-10 dataset, outperforming the SOTA method significantly. We further apply S^3 to Stable-Diffusion model and get an acceleration ratio of 2times, showing the feasibility of sampling in very few steps without retraining the neural network.

Offline reinforcement learning (RL) aims to learn an optimal policy from pre-collected data. However, it faces challenges of distributional shift, where the learned policy may encounter unseen scenarios not covered in the offline data. Additionally, numerous applications suffer from a scarcity of labeled reward data. Relying on labeled data alone often leads to a narrow state-action distribution, further amplifying the distributional shift, and resulting in suboptimal policy learning. To address these issues, we first recognize that the volume of unlabeled data is typically substantially larger than that of labeled data. We then propose a semi-pessimistic RL method to effectively leverage abundant unlabeled data. Our approach offers several advantages. It considerably simplifies the learning process, as it seeks a lower bound of the reward function, rather than that of the Q-function or state transition function. It is highly flexible, and can be integrated with a range of model-free and model-based RL algorithms. It enjoys the guaranteed improvement when utilizing vast unlabeled data, but requires much less restrictive conditions. We compare our method with a number of alternative solutions, both analytically and numerically, and demonstrate its clear competitiveness. We further illustrate with an application to adaptive deep brain stimulation for Parkinson's disease.

We study multi-agent reinforcement learning (MARL) for the general-sum Markov Games (MGs) under the general function approximation. In order to find the minimum assumption for sample-efficient learning, we introduce a novel complexity measure called the Multi-Agent Decoupling Coefficient (MADC) for general-sum MGs. Using this measure, we propose the first unified algorithmic framework that ensures sample efficiency in learning Nash Equilibrium, Coarse Correlated Equilibrium, and Correlated Equilibrium for both model-based and model-free MARL problems with low MADC. We also show that our algorithm provides comparable sublinear regret to the existing works. Moreover, our algorithm combines an equilibrium-solving oracle with a single objective optimization subprocedure that solves for the regularized payoff of each deterministic joint policy, which avoids solving constrained optimization problems within data-dependent constraints (Jin et al. 2020; Wang et al. 2023) or executing sampling procedures with complex multi-objective optimization problems (Foster et al. 2023), thus being more amenable to empirical implementation.

Ad-load balancing is a critical challenge in online advertising systems, particularly in the context of social media platforms, where the goal is to maximize user engagement and revenue while maintaining a satisfactory user experience. This requires the optimization of conflicting objectives, such as user satisfaction and ads revenue. Traditional approaches to ad-load balancing rely on static allocation policies, which fail to adapt to changing user preferences and contextual factors. In this paper, we present an approach that leverages off-policy learning and evaluation from logged bandit feedback. We start by presenting a motivating analysis of the ad-load balancing problem, highlighting the conflicting objectives between user satisfaction and ads revenue. We emphasize the nuances that arise due to user heterogeneity and the dependence on the user's position within a session. Based on this analysis, we define the problem as determining the optimal ad-load for a particular feed fetch. To tackle this problem, we propose an off-policy learning framework that leverages unbiased estimators such as Inverse Propensity Scoring (IPS) and Doubly Robust (DR) to learn and estimate the policy values using offline collected stochastic data. We present insights from online A/B experiments deployed at scale across over 80 million users generating over 200 million sessions, where we find statistically significant improvements in both user satisfaction metrics and ads revenue for the platform.

Despite the remarkable success of diffusion models in image generation, slow sampling remains a persistent issue. To accelerate the sampling process, prior studies have reformulated diffusion sampling as an ODE/SDE and introduced higher-order numerical methods. However, these methods often produce divergence artifacts, especially with a low number of sampling steps, which limits the achievable acceleration. In this paper, we investigate the potential causes of these artifacts and suggest that the small stability regions of these methods could be the principal cause. To address this issue, we propose two novel techniques. The first technique involves the incorporation of Heavy Ball (HB) momentum, a well-known technique for improving optimization, into existing diffusion numerical methods to expand their stability regions. We also prove that the resulting methods have first-order convergence. The second technique, called Generalized Heavy Ball (GHVB), constructs a new high-order method that offers a variable trade-off between accuracy and artifact suppression. Experimental results show that our techniques are highly effective in reducing artifacts and improving image quality, surpassing state-of-the-art diffusion solvers on both pixel-based and latent-based diffusion models for low-step sampling. Our research provides novel insights into the design of numerical methods for future diffusion work.

Off-policy learning (OPL) aims at finding improved policies from logged bandit data, often by minimizing the inverse propensity scoring (IPS) estimator of the risk. In this work, we investigate a smooth regularization for IPS, for which we derive a two-sided PAC-Bayes generalization bound. The bound is tractable, scalable, interpretable and provides learning certificates. In particular, it is also valid for standard IPS without making the assumption that the importance weights are bounded. We demonstrate the relevance of our approach and its favorable performance through a set of learning tasks. Since our bound holds for standard IPS, we are able to provide insight into when regularizing IPS is useful. Namely, we identify cases where regularization might not be needed. This goes against the belief that, in practice, clipped IPS often enjoys favorable performance than standard IPS in OPL.

We investigate learning the equilibria in non-stationary multi-agent systems and address the challenges that differentiate multi-agent learning from single-agent learning. Specifically, we focus on games with bandit feedback, where testing an equilibrium can result in substantial regret even when the gap to be tested is small, and the existence of multiple optimal solutions (equilibria) in stationary games poses extra challenges. To overcome these obstacles, we propose a versatile black-box approach applicable to a broad spectrum of problems, such as general-sum games, potential games, and Markov games, when equipped with appropriate learning and testing oracles for stationary environments. Our algorithms can achieve Oleft(Delta^{1/4}T^{3/4}right) regret when the degree of nonstationarity, as measured by total variation Delta, is known, and Oleft(Delta^{1/5}T^{4/5}right) regret when Delta is unknown, where T is the number of rounds. Meanwhile, our algorithm inherits the favorable dependence on number of agents from the oracles. As a side contribution that may be independent of interest, we show how to test for various types of equilibria by a black-box reduction to single-agent learning, which includes Nash equilibria, correlated equilibria, and coarse correlated equilibria.

Off-Policy Evaluation (OPE) aims to assess the effectiveness of counterfactual policies using only offline logged data and is often used to identify the top-k promising policies for deployment in online A/B tests. Existing evaluation metrics for OPE estimators primarily focus on the "accuracy" of OPE or that of downstream policy selection, neglecting risk-return tradeoff in the subsequent online policy deployment. To address this issue, we draw inspiration from portfolio evaluation in finance and develop a new metric, called SharpeRatio@k, which measures the risk-return tradeoff of policy portfolios formed by an OPE estimator under varying online evaluation budgets (k). We validate our metric in two example scenarios, demonstrating its ability to effectively distinguish between low-risk and high-risk estimators and to accurately identify the most efficient one. Efficiency of an estimator is characterized by its capability to form the most advantageous policy portfolios, maximizing returns while minimizing risks during online deployment, a nuance that existing metrics typically overlook. To facilitate a quick, accurate, and consistent evaluation of OPE via SharpeRatio@k, we have also integrated this metric into an open-source software, SCOPE-RL (https://github.com/hakuhodo-technologies/scope-rl). Employing SharpeRatio@k and SCOPE-RL, we conduct comprehensive benchmarking experiments on various estimators and RL tasks, focusing on their risk-return tradeoff. These experiments offer several interesting directions and suggestions for future OPE research.

We develop a framework for non-asymptotic analysis of deterministic samplers used for diffusion generative modeling. Several recent works have analyzed stochastic samplers using tools like Girsanov's theorem and a chain rule variant of the interpolation argument. Unfortunately, these techniques give vacuous bounds when applied to deterministic samplers. We give a new operational interpretation for deterministic sampling by showing that one step along the probability flow ODE can be expressed as two steps: 1) a restoration step that runs gradient ascent on the conditional log-likelihood at some infinitesimally previous time, and 2) a degradation step that runs the forward process using noise pointing back towards the current iterate. This perspective allows us to extend denoising diffusion implicit models to general, non-linear forward processes. We then develop the first polynomial convergence bounds for these samplers under mild conditions on the data distribution.

Offline (or batch) reinforcement learning (RL) algorithms seek to learn an optimal policy from a fixed dataset without active data collection. Based on the composition of the offline dataset, two main categories of methods are used: imitation learning which is suitable for expert datasets and vanilla offline RL which often requires uniform coverage datasets. From a practical standpoint, datasets often deviate from these two extremes and the exact data composition is usually unknown a priori. To bridge this gap, we present a new offline RL framework that smoothly interpolates between the two extremes of data composition, hence unifying imitation learning and vanilla offline RL. The new framework is centered around a weak version of the concentrability coefficient that measures the deviation from the behavior policy to the expert policy alone. Under this new framework, we further investigate the question on algorithm design: can one develop an algorithm that achieves a minimax optimal rate and also adapts to unknown data composition? To address this question, we consider a lower confidence bound (LCB) algorithm developed based on pessimism in the face of uncertainty in offline RL. We study finite-sample properties of LCB as well as information-theoretic limits in multi-armed bandits, contextual bandits, and Markov decision processes (MDPs). Our analysis reveals surprising facts about optimality rates. In particular, in all three settings, LCB achieves a faster rate of 1/N for nearly-expert datasets compared to the usual rate of 1/N in offline RL, where N is the number of samples in the batch dataset. In the case of contextual bandits with at least two contexts, we prove that LCB is adaptively optimal for the entire data composition range, achieving a smooth transition from imitation learning to offline RL. We further show that LCB is almost adaptively optimal in MDPs.

While many real-world problems that might benefit from reinforcement learning, these problems rarely fit into the MDP mold: interacting with the environment is often expensive and specifying reward functions is challenging. Motivated by these challenges, prior work has developed data-driven approaches that learn entirely from samples from the transition dynamics and examples of high-return states. These methods typically learn a reward function from high-return states, use that reward function to label the transitions, and then apply an offline RL algorithm to these transitions. While these methods can achieve good results on many tasks, they can be complex, often requiring regularization and temporal difference updates. In this paper, we propose a method for offline, example-based control that learns an implicit model of multi-step transitions, rather than a reward function. We show that this implicit model can represent the Q-values for the example-based control problem. Across a range of state-based and image-based offline control tasks, our method outperforms baselines that use learned reward functions; additional experiments demonstrate improved robustness and scaling with dataset size.

To obtain a near-optimal policy with fewer interactions in Reinforcement Learning (RL), a promising approach involves the combination of offline RL, which enhances sample efficiency by leveraging offline datasets, and online RL, which explores informative transitions by interacting with the environment. Offline-to-Online (O2O) RL provides a paradigm for improving an offline trained agent within limited online interactions. However, due to the significant distribution shift between online experiences and offline data, most offline RL algorithms suffer from performance drops and fail to achieve stable policy improvement in O2O adaptation. To address this problem, we propose the Robust Offline-to-Online (RO2O) algorithm, designed to enhance offline policies through uncertainty and smoothness, and to mitigate the performance drop in online adaptation. Specifically, RO2O incorporates Q-ensemble for uncertainty penalty and adversarial samples for policy and value smoothness, which enable RO2O to maintain a consistent learning procedure in online adaptation without requiring special changes to the learning objective. Theoretical analyses in linear MDPs demonstrate that the uncertainty and smoothness lead to a tighter optimality bound in O2O against distribution shift. Experimental results illustrate the superiority of RO2O in facilitating stable offline-to-online learning and achieving significant improvement with limited online interactions.

In offline reinforcement learning, the challenge of out-of-distribution (OOD) is pronounced. To address this, existing methods often constrain the learned policy through policy regularization. However, these methods often suffer from the issue of unnecessary conservativeness, hampering policy improvement. This occurs due to the indiscriminate use of all actions from the behavior policy that generates the offline dataset as constraints. The problem becomes particularly noticeable when the quality of the dataset is suboptimal. Thus, we propose Adaptive Advantage-guided Policy Regularization (A2PR), obtaining high-advantage actions from an augmented behavior policy combined with VAE to guide the learned policy. A2PR can select high-advantage actions that differ from those present in the dataset, while still effectively maintaining conservatism from OOD actions. This is achieved by harnessing the VAE capacity to generate samples matching the distribution of the data points. We theoretically prove that the improvement of the behavior policy is guaranteed. Besides, it effectively mitigates value overestimation with a bounded performance gap. Empirically, we conduct a series of experiments on the D4RL benchmark, where A2PR demonstrates state-of-the-art performance. Furthermore, experimental results on additional suboptimal mixed datasets reveal that A2PR exhibits superior performance. Code is available at https://github.com/ltlhuuu/A2PR.

Flow-based generative models have been employed for sampling the Boltzmann distribution, but their application to high-dimensional systems is hindered by the significant computational cost of obtaining the Jacobian of the flow. To overcome this challenge, we introduce the flow perturbation method, which incorporates optimized stochastic perturbations into the flow. By reweighting trajectories generated by the perturbed flow, our method achieves unbiased sampling of the Boltzmann distribution with orders of magnitude speedup compared to both brute force Jacobian calculations and the Hutchinson estimator. Notably, it accurately sampled the Chignolin protein with all atomic Cartesian coordinates explicitly represented, which, to our best knowledge, is the largest molecule ever Boltzmann sampled in such detail using generative models.

Offline reinforcement learning learns an effective policy on offline datasets without online interaction, and it attracts persistent research attention due to its potential of practical application. However, extrapolation error generated by distribution shift will still lead to the overestimation for those actions that transit to out-of-distribution(OOD) states, which degrades the reliability and robustness of the offline policy. In this paper, we propose Contextual Conservative Q-Learning(C-CQL) to learn a robustly reliable policy through the contextual information captured via an inverse dynamics model. With the supervision of the inverse dynamics model, it tends to learn a policy that generates stable transition at perturbed states, for the fact that pertuebed states are a common kind of OOD states. In this manner, we enable the learnt policy more likely to generate transition that destines to the empirical next state distributions of the offline dataset, i.e., robustly reliable transition. Besides, we theoretically reveal that C-CQL is the generalization of the Conservative Q-Learning(CQL) and aggressive State Deviation Correction(SDC). Finally, experimental results demonstrate the proposed C-CQL achieves the state-of-the-art performance in most environments of offline Mujoco suite and a noisy Mujoco setting.

Combining offline and online reinforcement learning (RL) is crucial for efficient and safe learning. However, previous approaches treat offline and online learning as separate procedures, resulting in redundant designs and limited performance. We ask: Can we achieve straightforward yet effective offline and online learning without introducing extra conservatism or regularization? In this study, we propose Uni-o4, which utilizes an on-policy objective for both offline and online learning. Owning to the alignment of objectives in two phases, the RL agent can transfer between offline and online learning seamlessly. This property enhances the flexibility of the learning paradigm, allowing for arbitrary combinations of pretraining, fine-tuning, offline, and online learning. In the offline phase, specifically, Uni-o4 leverages diverse ensemble policies to address the mismatch issues between the estimated behavior policy and the offline dataset. Through a simple offline policy evaluation (OPE) approach, Uni-o4 can achieve multi-step policy improvement safely. We demonstrate that by employing the method above, the fusion of these two paradigms can yield superior offline initialization as well as stable and rapid online fine-tuning capabilities. Through real-world robot tasks, we highlight the benefits of this paradigm for rapid deployment in challenging, previously unseen real-world environments. Additionally, through comprehensive evaluations using numerous simulated benchmarks, we substantiate that our method achieves state-of-the-art performance in both offline and offline-to-online fine-tuning learning. Our website: https://lei-kun.github.io/uni-o4/ .

We study the problem of posterior sampling in discrete-state spaces using discrete diffusion models. While posterior sampling methods for continuous diffusion models have achieved remarkable progress, analogous methods for discrete diffusion models remain challenging. In this work, we introduce a principled plug-and-play discrete diffusion posterior sampling algorithm based on split Gibbs sampling, which we call SG-DPS. Our algorithm enables reward-guided generation and solving inverse problems in discrete-state spaces. We demonstrate that SG-DPS converges to the true posterior distribution on synthetic benchmarks, and enjoys state-of-the-art posterior sampling performance on a range of benchmarks for discrete data, achieving up to 2x improved performance compared to existing baselines.

Offline reinforcement learning (RL) is a learning paradigm where an agent learns from a fixed dataset of experience. However, learning solely from a static dataset can limit the performance due to the lack of exploration. To overcome it, offline-to-online RL combines offline pre-training with online fine-tuning, which enables the agent to further refine its policy by interacting with the environment in real-time. Despite its benefits, existing offline-to-online RL methods suffer from performance degradation and slow improvement during the online phase. To tackle these challenges, we propose a novel framework called Ensemble-based Offline-to-Online (E2O) RL. By increasing the number of Q-networks, we seamlessly bridge offline pre-training and online fine-tuning without degrading performance. Moreover, to expedite online performance enhancement, we appropriately loosen the pessimism of Q-value estimation and incorporate ensemble-based exploration mechanisms into our framework. Experimental results demonstrate that E2O can substantially improve the training stability, learning efficiency, and final performance of existing offline RL methods during online fine-tuning on a range of locomotion and navigation tasks, significantly outperforming existing offline-to-online RL methods.

Model-free algorithms for reinforcement learning typically require a condition called Bellman completeness in order to successfully operate off-policy with function approximation, unless additional conditions are met. However, Bellman completeness is a requirement that is much stronger than realizability and that is deemed to be too strong to hold in practice. In this work, we relax this structural assumption and analyze the statistical complexity of off-policy reinforcement learning when only realizability holds for the prescribed function class. We establish finite-sample guarantees for off-policy reinforcement learning that are free of the approximation error term known as inherent Bellman error, and that depend on the interplay of three factors. The first two are well known: they are the metric entropy of the function class and the concentrability coefficient that represents the cost of learning off-policy. The third factor is new, and it measures the violation of Bellman completeness, namely the mis-alignment between the chosen function class and its image through the Bellman operator. In essence, these error bounds establish that off-policy reinforcement learning remains statistically viable even in absence of Bellman completeness, and characterize the intermediate situation between the favorable Bellman complete setting and the worst-case scenario where exponential lower bounds are in force. Our analysis directly applies to the solution found by temporal difference algorithms when they converge.

A crucial requirement for reliable deployment of deep learning models for safety-critical applications is the ability to identify out-of-distribution (OOD) data points, samples which differ from the training data and on which a model might underperform. Previous work has attempted to tackle this problem using uncertainty estimation techniques. However, there is empirical evidence that a large family of these techniques do not detect OOD reliably in classification tasks. This paper gives a theoretical explanation for said experimental findings and illustrates it on synthetic data. We prove that such techniques are not able to reliably identify OOD samples in a classification setting, since their level of confidence is generalized to unseen areas of the feature space. This result stems from the interplay between the representation of ReLU networks as piece-wise affine transformations, the saturating nature of activation functions like softmax, and the most widely-used uncertainty metrics.

The modern paradigm in machine learning involves pre-training on diverse data, followed by task-specific fine-tuning. In reinforcement learning (RL), this translates to learning via offline RL on a diverse historical dataset, followed by rapid online RL fine-tuning using interaction data. Most RL fine-tuning methods require continued training on offline data for stability and performance. However, this is undesirable because training on diverse offline data is slow and expensive for large datasets, and in principle, also limit the performance improvement possible because of constraints or pessimism on offline data. In this paper, we show that retaining offline data is unnecessary as long as we use a properly-designed online RL approach for fine-tuning offline RL initializations. To build this approach, we start by analyzing the role of retaining offline data in online fine-tuning. We find that continued training on offline data is mostly useful for preventing a sudden divergence in the value function at the onset of fine-tuning, caused by a distribution mismatch between the offline data and online rollouts. This divergence typically results in unlearning and forgetting the benefits of offline pre-training. Our approach, Warm-start RL (WSRL), mitigates the catastrophic forgetting of pre-trained initializations using a very simple idea. WSRL employs a warmup phase that seeds the online RL run with a very small number of rollouts from the pre-trained policy to do fast online RL. The data collected during warmup helps ``recalibrate'' the offline Q-function to the online distribution, allowing us to completely discard offline data without destabilizing the online RL fine-tuning. We show that WSRL is able to fine-tune without retaining any offline data, and is able to learn faster and attains higher performance than existing algorithms irrespective of whether they retain offline data or not.

Active matter systems, from self-propelled colloids to motile bacteria, are characterized by the conversion of free energy into useful work at the microscopic scale. These systems generically involve physics beyond the reach of equilibrium statistical mechanics, and a persistent challenge has been to understand the nature of their nonequilibrium states. The entropy production rate and the magnitude of the steady-state probability current provide quantitative ways to do so by measuring the breakdown of time-reversal symmetry and the strength of nonequilibrium transport of measure. Yet, their efficient computation has remained elusive, as they depend on the system's unknown and high-dimensional probability density. Here, building upon recent advances in generative modeling, we develop a deep learning framework that estimates the score of this density. We show that the score, together with the microscopic equations of motion, gives direct access to the entropy production rate, the probability current, and their decomposition into local contributions from individual particles, spatial regions, and degrees of freedom. To represent the score, we introduce a novel, spatially-local transformer-based network architecture that learns high-order interactions between particles while respecting their underlying permutation symmetry. We demonstrate the broad utility and scalability of the method by applying it to several high-dimensional systems of interacting active particles undergoing motility-induced phase separation (MIPS). We show that a single instance of our network trained on a system of 4096 particles at one packing fraction can generalize to other regions of the phase diagram, including systems with as many as 32768 particles. We use this observation to quantify the spatial structure of the departure from equilibrium in MIPS as a function of the number of particles and the packing fraction.

Diffusion models excel at producing high-quality samples but naively require hundreds of iterations, prompting multiple attempts to distill the generation process into a faster network. However, many existing approaches suffer from a variety of challenges: the process for distillation training can be complex, often requiring multiple training stages, and the resulting models perform poorly when utilized in single-step generative applications. In this paper, we introduce a simple yet effective means of distilling diffusion models directly from initial noise to the resulting image. Of particular importance to our approach is to leverage a new Deep Equilibrium (DEQ) model as the distilled architecture: the Generative Equilibrium Transformer (GET). Our method enables fully offline training with just noise/image pairs from the diffusion model while achieving superior performance compared to existing one-step methods on comparable training budgets. We demonstrate that the DEQ architecture is crucial to this capability, as GET matches a 5times larger ViT in terms of FID scores while striking a critical balance of computational cost and image quality. Code, checkpoints, and datasets are available.

In reinforcement learning (RL), there are two major settings for interacting with the environment: online and offline. Online methods explore the environment at significant time cost, and offline methods efficiently obtain reward signals by sacrificing exploration capability. We propose semi-offline RL, a novel paradigm that smoothly transits from offline to online settings, balances exploration capability and training cost, and provides a theoretical foundation for comparing different RL settings. Based on the semi-offline formulation, we present the RL setting that is optimal in terms of optimization cost, asymptotic error, and overfitting error bound. Extensive experiments show that our semi-offline approach is efficient and yields comparable or often better performance compared with state-of-the-art methods.

Assessing sampling uncertainty in extremum estimation can be challenging when the asymptotic variance is not analytically tractable. Bootstrap inference offers a feasible solution but can be computationally costly especially when the model is complex. This paper uses iterates of a specially designed stochastic optimization algorithm as draws from which both point estimates and bootstrap standard errors can be computed in a single run. The draws are generated by the gradient and Hessian computed from batches of data that are resampled at each iteration. We show that these draws yield consistent estimates and asymptotically valid frequentist inference for a large class of regular problems. The algorithm provides accurate standard errors in simulation examples and empirical applications at low computational costs. The draws from the algorithm also provide a convenient way to detect data irregularities.

Offline reinforcement learning faces a significant challenge of value over-estimation due to the distributional drift between the dataset and the current learned policy, leading to learning failure in practice. The common approach is to incorporate a penalty term to reward or value estimation in the Bellman iterations. Meanwhile, to avoid extrapolation on out-of-distribution (OOD) states and actions, existing methods focus on conservative Q-function estimation. In this paper, we propose Conservative State Value Estimation (CSVE), a new approach that learns conservative V-function via directly imposing penalty on OOD states. Compared to prior work, CSVE allows more effective in-data policy optimization with conservative value guarantees. Further, we apply CSVE and develop a practical actor-critic algorithm in which the critic does the conservative value estimation by additionally sampling and penalizing the states around the dataset, and the actor applies advantage weighted updates extended with state exploration to improve the policy. We evaluate in classic continual control tasks of D4RL, showing that our method performs better than the conservative Q-function learning methods and is strongly competitive among recent SOTA methods.

We study the design of sample-efficient algorithms for reinforcement learning in the presence of rich, high-dimensional observations, formalized via the Block MDP problem. Existing algorithms suffer from either 1) computational intractability, 2) strong statistical assumptions that are not necessarily satisfied in practice, or 3) suboptimal sample complexity. We address these issues by providing the first computationally efficient algorithm that attains rate-optimal sample complexity with respect to the desired accuracy level, with minimal statistical assumptions. Our algorithm, MusIK, combines systematic exploration with representation learning based on multi-step inverse kinematics, a learning objective in which the aim is to predict the learner's own action from the current observation and observations in the (potentially distant) future. MusIK is simple and flexible, and can efficiently take advantage of general-purpose function approximation. Our analysis leverages several new techniques tailored to non-optimistic exploration algorithms, which we anticipate will find broader use.

We study preferential Bayesian optimization (BO) where reliable feedback is limited to pairwise comparison called duels. An important challenge in preferential BO, which uses the preferential Gaussian process (GP) model to represent flexible preference structure, is that the posterior distribution is a computationally intractable skew GP. The most widely used approach for preferential BO is Gaussian approximation, which ignores the skewness of the true posterior. Alternatively, Markov chain Monte Carlo (MCMC) based preferential BO is also proposed. In this work, we first verify the accuracy of Gaussian approximation, from which we reveal the critical problem that the predictive probability of duels can be inaccurate. This observation motivates us to improve the MCMC-based estimation for skew GP, for which we show the practical efficiency of Gibbs sampling and derive the low variance MC estimator. However, the computational time of MCMC can still be a bottleneck in practice. Towards building a more practical preferential BO, we develop a new method that achieves both high computational efficiency and low sample complexity, and then demonstrate its effectiveness through extensive numerical experiments.

Reinforcement learning from human feedback (RLHF) is a promising solution to align large language models (LLMs) more closely with human values. Off-policy preference optimization, where the preference data is obtained from other models, is widely adopted due to its cost efficiency and scalability. However, off-policy preference optimization often suffers from a distributional gap between the policy used for data collection and the target policy, leading to suboptimal optimization. In this paper, we propose a novel strategy to mitigate this problem by simulating on-policy learning with off-policy preference data. Our Weighted Preference Optimization (WPO) method adapts off-policy data to resemble on-policy data more closely by reweighting preference pairs according to their probability under the current policy. This method not only addresses the distributional gap problem but also enhances the optimization process without incurring additional costs. We validate our method on instruction following benchmarks including Alpaca Eval 2 and MT-bench. WPO not only outperforms Direct Preference Optimization (DPO) by up to 5.6% on Alpaca Eval 2 but also establishes a remarkable length-controlled winning rate against GPT-4-turbo of 48.6% based on Llama-3-8B-Instruct, making it the strongest 8B model on the leaderboard. We will release the code and models at https://github.com/wzhouad/WPO.

Diffusion models have achieved remarkable success as generative models. However, even a well-trained model can accumulate errors throughout the generation process. These errors become particularly problematic when arbitrary guidance is applied to steer samples toward desired properties, which often breaks sample fidelity. In this paper, we propose a general solution to address the off-manifold phenomenon observed in diffusion models. Our approach leverages a time predictor to estimate deviations from the desired data manifold at each timestep, identifying that a larger time gap is associated with reduced generation quality. We then design a novel guidance mechanism, `Temporal Alignment Guidance' (TAG), attracting the samples back to the desired manifold at every timestep during generation. Through extensive experiments, we demonstrate that TAG consistently produces samples closely aligned with the desired manifold at each timestep, leading to significant improvements in generation quality across various downstream tasks.

We study the problem of estimating the distribution of the return of a policy using an offline dataset that is not generated from the policy, i.e., distributional offline policy evaluation (OPE). We propose an algorithm called Fitted Likelihood Estimation (FLE), which conducts a sequence of Maximum Likelihood Estimation (MLE) and has the flexibility of integrating any state-of-the-art probabilistic generative models as long as it can be trained via MLE. FLE can be used for both finite-horizon and infinite-horizon discounted settings where rewards can be multi-dimensional vectors. Our theoretical results show that for both finite-horizon and infinite-horizon discounted settings, FLE can learn distributions that are close to the ground truth under total variation distance and Wasserstein distance, respectively. Our theoretical results hold under the conditions that the offline data covers the test policy's traces and that the supervised learning MLE procedures succeed. Experimentally, we demonstrate the performance of FLE with two generative models, Gaussian mixture models and diffusion models. For the multi-dimensional reward setting, FLE with diffusion models is capable of estimating the complicated distribution of the return of a test policy.

The theories of offline and online reinforcement learning, despite having evolved in parallel, have begun to show signs of the possibility for a unification, with algorithms and analysis techniques for one setting often having natural counterparts in the other. However, the notion of density ratio modeling, an emerging paradigm in offline RL, has been largely absent from online RL, perhaps for good reason: the very existence and boundedness of density ratios relies on access to an exploratory dataset with good coverage, but the core challenge in online RL is to collect such a dataset without having one to start. In this work we show -- perhaps surprisingly -- that density ratio-based algorithms have online counterparts. Assuming only the existence of an exploratory distribution with good coverage, a structural condition known as coverability (Xie et al., 2023), we give a new algorithm (GLOW) that uses density ratio realizability and value function realizability to perform sample-efficient online exploration. GLOW addresses unbounded density ratios via careful use of truncation, and combines this with optimism to guide exploration. GLOW is computationally inefficient; we complement it with a more efficient counterpart, HyGLOW, for the Hybrid RL setting (Song et al., 2022) wherein online RL is augmented with additional offline data. HyGLOW is derived as a special case of a more general meta-algorithm that provides a provable black-box reduction from hybrid RL to offline RL, which may be of independent interest.

Indirect experiments provide a valuable framework for estimating treatment effects in situations where conducting randomized control trials (RCTs) is impractical or unethical. Unlike RCTs, indirect experiments estimate treatment effects by leveraging (conditional) instrumental variables, enabling estimation through encouragement and recommendation rather than strict treatment assignment. However, the sample efficiency of such estimators depends not only on the inherent variability in outcomes but also on the varying compliance levels of users with the instrumental variables and the choice of estimator being used, especially when dealing with numerous instrumental variables. While adaptive experiment design has a rich literature for direct experiments, in this paper we take the initial steps towards enhancing sample efficiency for indirect experiments by adaptively designing a data collection policy over instrumental variables. Our main contribution is a practical computational procedure that utilizes influence functions to search for an optimal data collection policy, minimizing the mean-squared error of the desired (non-linear) estimator. Through experiments conducted in various domains inspired by real-world applications, we showcase how our method can significantly improve the sample efficiency of indirect experiments.

We propose a direct estimation method for R\'{e}nyi and f-divergence measures based on a new graph theoretical interpretation. Suppose that we are given two sample sets X and Y, respectively with N and M samples, where eta:=M/N is a constant value. Considering the k-nearest neighbor (k-NN) graph of Y in the joint data set (X,Y), we show that the average powered ratio of the number of X points to the number of Y points among all k-NN points is proportional to R\'{e}nyi divergence of X and Y densities. A similar method can also be used to estimate f-divergence measures. We derive bias and variance rates, and show that for the class of gamma-H\"{o}lder smooth functions, the estimator achieves the MSE rate of O(N^{-2gamma/(gamma+d)}). Furthermore, by using a weighted ensemble estimation technique, for density functions with continuous and bounded derivatives of up to the order d, and some extra conditions at the support set boundary, we derive an ensemble estimator that achieves the parametric MSE rate of O(1/N). Our estimators are more computationally tractable than other competing estimators, which makes them appealing in many practical applications.

This paper introduces a new principled approach for off-policy learning in contextual bandits. Unlike previous work, our approach does not derive learning principles from intractable or loose bounds. We analyse the problem through the PAC-Bayesian lens, interpreting policies as mixtures of decision rules. This allows us to propose novel generalization bounds and provide tractable algorithms to optimize them. We prove that the derived bounds are tighter than their competitors, and can be optimized directly to confidently improve upon the logging policy offline. Our approach learns policies with guarantees, uses all available data and does not require tuning additional hyperparameters on held-out sets. We demonstrate through extensive experiments the effectiveness of our approach in providing performance guarantees in practical scenarios.

It is well-known that inverse dynamics models can improve tracking performance in robot control. These models need to precisely capture the robot dynamics, which consist of well-understood components, e.g., rigid body dynamics, and effects that remain challenging to capture, e.g., stick-slip friction and mechanical flexibilities. Such effects exhibit hysteresis and partial observability, rendering them, particularly challenging to model. Hence, hybrid models, which combine a physical prior with data-driven approaches are especially well-suited in this setting. We present a novel hybrid model formulation that enables us to identify fully physically consistent inertial parameters of a rigid body dynamics model which is paired with a recurrent neural network architecture, allowing us to capture unmodeled partially observable effects using the network memory. We compare our approach against state-of-the-art inverse dynamics models on a 7 degree of freedom manipulator. Using data sets obtained through an optimal experiment design approach, we study the accuracy of offline torque prediction and generalization capabilities of joint learning methods. In control experiments on the real system, we evaluate the model as a feed-forward term for impedance control and show the feedback gains can be drastically reduced to achieve a given tracking accuracy.

Diffusion models are generative models that have recently demonstrated impressive performances in terms of sampling quality and density estimation in high dimensions. They rely on a forward continuous diffusion process and a backward continuous denoising process, which can be described by a time-dependent vector field and is used as a generative model. In the original formulation of the diffusion model, this vector field is assumed to be the score function (i.e. it is the gradient of the log-probability at a given time in the diffusion process). Curiously, on the practical side, most studies on diffusion models implement this vector field as a neural network function and do not constrain it be the gradient of some energy function (that is, most studies do not constrain the vector field to be conservative). Even though some studies investigated empirically whether such a constraint will lead to a performance gain, they lead to contradicting results and failed to provide analytical results. Here, we provide three analytical results regarding the extent of the modeling freedom of this vector field. {Firstly, we propose a novel decomposition of vector fields into a conservative component and an orthogonal component which satisfies a given (gauge) freedom. Secondly, from this orthogonal decomposition, we show that exact density estimation and exact sampling is achieved when the conservative component is exactly equals to the true score and therefore conservativity is neither necessary nor sufficient to obtain exact density estimation and exact sampling. Finally, we show that when it comes to inferring local information of the data manifold, constraining the vector field to be conservative is desirable.

The application of Reinforcement Learning with Verifiable Rewards (RLVR) to mathematical and coding domains has demonstrated significant improvements in the reasoning and problem-solving abilities of Large Language Models. Despite its success in single generation problem solving, the reinforcement learning fine-tuning process may harm the model's exploration ability, as reflected in decreased diversity of generations and a resulting degradation of performance during Best-of-N sampling for large N values. In this work, we focus on optimizing the max@k metric, a continuous generalization of pass@k. We derive an unbiased on-policy gradient estimate for direct optimization of this metric. Furthermore, we extend our derivations to the off-policy updates, a common element in modern RLVR algorithms, that allows better sample efficiency. Empirically, we show that our objective effectively optimizes max@k metric in off-policy scenarios, aligning the model with the Best-of-N inference strategy.

Policy constraint methods to offline reinforcement learning (RL) typically utilize parameterization or regularization that constrains the policy to perform actions within the support set of the behavior policy. The elaborative designs of parameterization methods usually intrude into the policy networks, which may bring extra inference cost and cannot take full advantage of well-established online methods. Regularization methods reduce the divergence between the learned policy and the behavior policy, which may mismatch the inherent density-based definition of support set thereby failing to avoid the out-of-distribution actions effectively. This paper presents Supported Policy OpTimization (SPOT), which is directly derived from the theoretical formalization of the density-based support constraint. SPOT adopts a VAE-based density estimator to explicitly model the support set of behavior policy and presents a simple but effective density-based regularization term, which can be plugged non-intrusively into off-the-shelf off-policy RL algorithms. SPOT achieves the state-of-the-art performance on standard benchmarks for offline RL. Benefiting from the pluggable design, offline pretrained models from SPOT can also be applied to perform online fine-tuning seamlessly.

Inverse reinforcement learning (IRL) denotes a powerful family of algorithms for recovering a reward function justifying the behavior demonstrated by an expert agent. A well-known limitation of IRL is the ambiguity in the choice of the reward function, due to the existence of multiple rewards that explain the observed behavior. This limitation has been recently circumvented by formulating IRL as the problem of estimating the feasible reward set, i.e., the region of the rewards compatible with the expert's behavior. In this paper, we make a step towards closing the theory gap of IRL in the case of finite-horizon problems with a generative model. We start by formally introducing the problem of estimating the feasible reward set, the corresponding PAC requirement, and discussing the properties of particular classes of rewards. Then, we provide the first minimax lower bound on the sample complexity for the problem of estimating the feasible reward set of order {Omega}Bigl( H^3SA{epsilon^2} bigl( log bigl(1{delta}bigl) + S bigl)Bigl), being S and A the number of states and actions respectively, H the horizon, epsilon the desired accuracy, and delta the confidence. We analyze the sample complexity of a uniform sampling strategy (US-IRL), proving a matching upper bound up to logarithmic factors. Finally, we outline several open questions in IRL and propose future research directions.

Sample efficiency and exploration remain critical challenges in Deep Reinforcement Learning (DRL), particularly in complex domains. Offline RL, which enables agents to learn optimal policies from static, pre-collected datasets, has emerged as a promising alternative. However, offline RL is constrained by issues such as out-of-distribution (OOD) actions that limit policy performance and generalization. To overcome these limitations, we propose Meta Offline-Online Reinforcement Learning (MOORL), a hybrid framework that unifies offline and online RL for efficient and scalable learning. While previous hybrid methods rely on extensive design components and added computational complexity to utilize offline data effectively, MOORL introduces a meta-policy that seamlessly adapts across offline and online trajectories. This enables the agent to leverage offline data for robust initialization while utilizing online interactions to drive efficient exploration. Our theoretical analysis demonstrates that the hybrid approach enhances exploration by effectively combining the complementary strengths of offline and online data. Furthermore, we demonstrate that MOORL learns a stable Q-function without added complexity. Extensive experiments on 28 tasks from the D4RL and V-D4RL benchmarks validate its effectiveness, showing consistent improvements over state-of-the-art offline and hybrid RL baselines. With minimal computational overhead, MOORL achieves strong performance, underscoring its potential for practical applications in real-world scenarios.

Model-free deep reinforcement learning (RL) algorithms have been demonstrated on a range of challenging decision making and control tasks. However, these methods typically suffer from two major challenges: very high sample complexity and brittle convergence properties, which necessitate meticulous hyperparameter tuning. Both of these challenges severely limit the applicability of such methods to complex, real-world domains. In this paper, we propose soft actor-critic, an off-policy actor-critic deep RL algorithm based on the maximum entropy reinforcement learning framework. In this framework, the actor aims to maximize expected reward while also maximizing entropy. That is, to succeed at the task while acting as randomly as possible. Prior deep RL methods based on this framework have been formulated as Q-learning methods. By combining off-policy updates with a stable stochastic actor-critic formulation, our method achieves state-of-the-art performance on a range of continuous control benchmark tasks, outperforming prior on-policy and off-policy methods. Furthermore, we demonstrate that, in contrast to other off-policy algorithms, our approach is very stable, achieving very similar performance across different random seeds.

Recent offline meta-reinforcement learning (meta-RL) methods typically utilize task-dependent behavior policies (e.g., training RL agents on each individual task) to collect a multi-task dataset. However, these methods always require extra information for fast adaptation, such as offline context for testing tasks. To address this problem, we first formally characterize a unique challenge in offline meta-RL: transition-reward distribution shift between offline datasets and online adaptation. Our theory finds that out-of-distribution adaptation episodes may lead to unreliable policy evaluation and that online adaptation with in-distribution episodes can ensure adaptation performance guarantee. Based on these theoretical insights, we propose a novel adaptation framework, called In-Distribution online Adaptation with uncertainty Quantification (IDAQ), which generates in-distribution context using a given uncertainty quantification and performs effective task belief inference to address new tasks. We find a return-based uncertainty quantification for IDAQ that performs effectively. Experiments show that IDAQ achieves state-of-the-art performance on the Meta-World ML1 benchmark compared to baselines with/without offline adaptation.

Reinforcement learning solely from an agent's self-generated data is often believed to be infeasible for learning on real robots, due to the amount of data needed. However, if done right, agents learning from real data can be surprisingly efficient through re-using previously collected sub-optimal data. In this paper we demonstrate how the increased understanding of off-policy learning methods and their embedding in an iterative online/offline scheme (``collect and infer'') can drastically improve data-efficiency by using all the collected experience, which empowers learning from real robot experience only. Moreover, the resulting policy improves significantly over the state of the art on a recently proposed real robot manipulation benchmark. Our approach learns end-to-end, directly from pixels, and does not rely on additional human domain knowledge such as a simulator or demonstrations.

Long-term training of large language models (LLMs) requires maintaining stable exploration to prevent the model from collapsing into sub-optimal behaviors. Entropy is crucial in this context, as it controls exploration and helps avoid premature convergence to sub-optimal solutions. However, existing reinforcement learning methods struggle to maintain an appropriate level of entropy, as the training process involves a mix of positive and negative samples, each affecting entropy in different ways across steps. To address this, we propose Entropy stablilization via Proportional-Integral Control (EntroPIC), a novel method that adaptively adjusts the influence of positive and negative samples by dynamically tuning their loss coefficients. This approach stabilizes entropy throughout training, ensuring efficient exploration and steady progress. We provide a comprehensive theoretical analysis for both on-policy and off-policy learning settings, demonstrating that EntroPIC is effective at controlling entropy in large-scale LLM training. Experimental results show that our method successfully maintains desired entropy levels, enabling stable and optimal RL training for LLMs.

Offline reinforcement learning (RL) methodologies enforce constraints on the policy to adhere closely to the behavior policy, thereby stabilizing value learning and mitigating the selection of out-of-distribution (OOD) actions during test time. Conventional approaches apply identical constraints for both value learning and test time inference. However, our findings indicate that the constraints suitable for value estimation may in fact be excessively restrictive for action selection during test time. To address this issue, we propose a Mildly Constrained Evaluation Policy (MCEP) for test time inference with a more constrained target policy for value estimation. Since the target policy has been adopted in various prior approaches, MCEP can be seamlessly integrated with them as a plug-in. We instantiate MCEP based on TD3-BC [Fujimoto and Gu, 2021] and AWAC [Nair et al., 2020] algorithms. The empirical results on MuJoCo locomotion tasks show that the MCEP significantly outperforms the target policy and achieves competitive results to state-of-the-art offline RL methods. The codes are open-sourced at https://github.com/egg-west/MCEP.git.

Diffusion models may be formulated as a time-indexed sequence of energy-based models, where the score corresponds to the negative gradient of an energy function. As opposed to learning the score directly, an energy parameterization is attractive as the energy itself can be used to control generation via Monte Carlo samplers. Architectural constraints and training instability in energy parameterized models have so far yielded inferior performance compared to directly approximating the score or denoiser. We address these deficiencies by introducing a novel training regime for the energy function through distillation of pre-trained diffusion models, resembling a Helmholtz decomposition of the score vector field. We further showcase the synergies between energy and score by casting the diffusion sampling procedure as a Feynman Kac model where sampling is controlled using potentials from the learnt energy functions. The Feynman Kac model formalism enables composition and low temperature sampling through sequential Monte Carlo.

We theoretically explore the relationship between sample-efficiency and adaptivity in reinforcement learning. An algorithm is sample-efficient if it uses a number of queries n to the environment that is polynomial in the dimension d of the problem. Adaptivity refers to the frequency at which queries are sent and feedback is processed to update the querying strategy. To investigate this interplay, we employ a learning framework that allows sending queries in K batches, with feedback being processed and queries updated after each batch. This model encompasses the whole adaptivity spectrum, ranging from non-adaptive 'offline' (K=1) to fully adaptive (K=n) scenarios, and regimes in between. For the problems of policy evaluation and best-policy identification under d-dimensional linear function approximation, we establish Omega(log log d) lower bounds on the number of batches K required for sample-efficient algorithms with n = O(poly(d)) queries. Our results show that just having adaptivity (K>1) does not necessarily guarantee sample-efficiency. Notably, the adaptivity-boundary for sample-efficiency is not between offline reinforcement learning (K=1), where sample-efficiency was known to not be possible, and adaptive settings. Instead, the boundary lies between different regimes of adaptivity and depends on the problem dimension.

Reinforcement learning (RL) has emerged as a powerful tool for fine-tuning large language models (LLMs) to improve complex reasoning abilities. However, state-of-the-art policy optimization methods often suffer from high computational overhead and memory consumption, primarily due to the need for multiple generations per prompt and the reliance on critic networks or advantage estimates of the current policy. In this paper, we propose A*-PO, a novel two-stage policy optimization framework that directly approximates the optimal advantage function and enables efficient training of LLMs for reasoning tasks. In the first stage, we leverage offline sampling from a reference policy to estimate the optimal value function V*, eliminating the need for costly online value estimation. In the second stage, we perform on-policy updates using a simple least-squares regression loss with only a single generation per prompt. Theoretically, we establish performance guarantees and prove that the KL-regularized RL objective can be optimized without requiring complex exploration strategies. Empirically, A*-PO achieves competitive performance across a wide range of mathematical reasoning benchmarks, while reducing training time by up to 2times and peak memory usage by over 30% compared to PPO, GRPO, and REBEL. Implementation of A*-PO can be found at https://github.com/ZhaolinGao/A-PO.

Solving Bayesian inverse problems efficiently remains a significant challenge due to the complexity of posterior distributions and the computational cost of traditional sampling methods. Given a series of observations and the forward model, we want to recover the distribution of the parameters, conditioned on observed experimental data. We show, that combining Conditional Flow Mathching (CFM) with transformer-based architecture, we can efficiently sample from such kind of distribution, conditioned on variable number of observations.

Allocating more computation during inference time (test-time scaling) improves language model performance, especially for reasoning tasks. However, popular methods like Best-of-N sampling often show diminishing returns as N increases. To address this inefficiency, we introduce a general test-time calibration framework that adaptively modifies the model toward high-reward reasoning paths, with theoretical guarantees of improving the lower bound of expected reward under finite sampling, all without large language model (LLM) retraining. Within this framework, we propose CarBoN (Calibrated Best-of-N), a two-phase method that first explores the solution space and then learns a calibration of the logits via an input-specific temperature T and additive shift vector delta, guiding generation toward more reliable reasoning. Experiments on MATH-500 and AIME-2024 show that CarBoN improves efficiency, with up to 4times fewer rollouts to reach the same accuracy, while often achieving higher accuracy under fixed budgets. We also analyze the complementary roles of T and delta in balancing output diversity and correctness, and demonstrate that the framework also generalizes to step-level sampling strategies such as beam search. For more information, please refer to our project page at huggingface.co/spaces/TrustSafeAI/Test-Time-Calibration.

This paper introduces SCOPE-RL, a comprehensive open-source Python software designed for offline reinforcement learning (offline RL), off-policy evaluation (OPE), and selection (OPS). Unlike most existing libraries that focus solely on either policy learning or evaluation, SCOPE-RL seamlessly integrates these two key aspects, facilitating flexible and complete implementations of both offline RL and OPE processes. SCOPE-RL put particular emphasis on its OPE modules, offering a range of OPE estimators and robust evaluation-of-OPE protocols. This approach enables more in-depth and reliable OPE compared to other packages. For instance, SCOPE-RL enhances OPE by estimating the entire reward distribution under a policy rather than its mere point-wise expected value. Additionally, SCOPE-RL provides a more thorough evaluation-of-OPE by presenting the risk-return tradeoff in OPE results, extending beyond mere accuracy evaluations in existing OPE literature. SCOPE-RL is designed with user accessibility in mind. Its user-friendly APIs, comprehensive documentation, and a variety of easy-to-follow examples assist researchers and practitioners in efficiently implementing and experimenting with various offline RL methods and OPE estimators, tailored to their specific problem contexts. The documentation of SCOPE-RL is available at https://scope-rl.readthedocs.io/en/latest/.

Diffusion probabilistic models (DPMs) have shown remarkable performance in visual synthesis but are computationally expensive due to the need for multiple evaluations during the sampling. Recent predictor-corrector diffusion samplers have significantly reduced the required number of function evaluations (NFE), but inherently suffer from a misalignment issue caused by the extra corrector step, especially with a large classifier-free guidance scale (CFG). In this paper, we introduce a new fast DPM sampler called DC-Solver, which leverages dynamic compensation (DC) to mitigate the misalignment of the predictor-corrector samplers. The dynamic compensation is controlled by compensation ratios that are adaptive to the sampling steps and can be optimized on only 10 datapoints by pushing the sampling trajectory toward a ground truth trajectory. We further propose a cascade polynomial regression (CPR) which can instantly predict the compensation ratios on unseen sampling configurations. Additionally, we find that the proposed dynamic compensation can also serve as a plug-and-play module to boost the performance of predictor-only samplers. Extensive experiments on both unconditional sampling and conditional sampling demonstrate that our DC-Solver can consistently improve the sampling quality over previous methods on different DPMs with a wide range of resolutions up to 1024times1024. Notably, we achieve 10.38 FID (NFE=5) on unconditional FFHQ and 0.394 MSE (NFE=5, CFG=7.5) on Stable-Diffusion-2.1. Code is available at https://github.com/wl-zhao/DC-Solver

We show how to obtain improved active learning methods in the agnostic (adversarial noise) setting by combining marginal leverage score sampling with non-independent sampling strategies that promote spatial coverage. In particular, we propose an easily implemented method based on the pivotal sampling algorithm, which we test on problems motivated by learning-based methods for parametric PDEs and uncertainty quantification. In comparison to independent sampling, our method reduces the number of samples needed to reach a given target accuracy by up to 50%. We support our findings with two theoretical results. First, we show that any non-independent leverage score sampling method that obeys a weak one-sided ell_{infty} independence condition (which includes pivotal sampling) can actively learn d dimensional linear functions with O(dlog d) samples, matching independent sampling. This result extends recent work on matrix Chernoff bounds under ell_{infty} independence, and may be of interest for analyzing other sampling strategies beyond pivotal sampling. Second, we show that, for the important case of polynomial regression, our pivotal method obtains an improved bound of O(d) samples.

Learning the continuous dynamics of a system from snapshots of its temporal marginals is a problem which appears throughout natural sciences and machine learning, including in quantum systems, single-cell biological data, and generative modeling. In these settings, we assume access to cross-sectional samples that are uncorrelated over time, rather than full trajectories of samples. In order to better understand the systems under observation, we would like to learn a model of the underlying process that allows us to propagate samples in time and thereby simulate entire individual trajectories. In this work, we propose Action Matching, a method for learning a rich family of dynamics using only independent samples from its time evolution. We derive a tractable training objective, which does not rely on explicit assumptions about the underlying dynamics and does not require back-propagation through differential equations or optimal transport solvers. Inspired by connections with optimal transport, we derive extensions of Action Matching to learn stochastic differential equations and dynamics involving creation and destruction of probability mass. Finally, we showcase applications of Action Matching by achieving competitive performance in a diverse set of experiments from biology, physics, and generative modeling.

Offline-to-online reinforcement learning (RL) has emerged as a practical paradigm that leverages offline datasets for pretraining and online interactions for fine-tuning. However, its empirical behavior is highly inconsistent: design choices of online-fine tuning that work well in one setting can fail completely in another. We propose a stability--plasticity principle that can explain this inconsistency: we should preserve the knowledge of pretrained policy or offline dataset during online fine-tuning, whichever is better, while maintaining sufficient plasticity. This perspective identifies three regimes of online fine-tuning, each requiring distinct stability properties. We validate this framework through a large-scale empirical study, finding that the results strongly align with its predictions in 45 of 63 cases. This work provides a principled framework for guiding design choices in offline-to-online RL based on the relative performance of the offline dataset and the pretrained policy.

We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and the neural network potential is optimized to match the corresponding equilibrium potential at every intermediate time-step. Once the interpolating potentials and samples are well-aligned, the free-energy difference can be estimated using (neural) thermodynamic integration. To target molecular systems, we simultaneously couple Lennard-Jones and electrostatic interactions and model the rigid-body rotation of molecules. We report accurate results for several benchmark systems: a Lennard-Jones particle in a Lennard-Jones fluid, as well as the insertion of both water and methane solutes in a water solvent at atomistic resolution using a simple three-body neural-network potential.

Off-policy reinforcement learning (RL) for large language models (LLMs) is attracting growing interest, driven by practical constraints in real-world applications, the complexity of LLM-RL infrastructure, and the need for further innovations of RL methodologies. While classic REINFORCE and its modern variants like Group Relative Policy Optimization (GRPO) are typically regarded as on-policy algorithms with limited tolerance of off-policyness, we present in this work a first-principles derivation for group-relative REINFORCE without assuming a specific training data distribution, showing that it admits a native off-policy interpretation. This perspective yields two general principles for adapting REINFORCE to off-policy settings: regularizing policy updates, and actively shaping the data distribution. Our analysis demystifies some myths about the roles of importance sampling and clipping in GRPO, unifies and reinterprets two recent algorithms -- Online Policy Mirror Descent (OPMD) and Asymmetric REINFORCE (AsymRE) -- as regularized forms of the REINFORCE loss, and offers theoretical justification for seemingly heuristic data-weighting strategies. Our findings lead to actionable insights that are validated with extensive empirical studies, and open up new opportunities for principled algorithm design in off-policy RL for LLMs. Source code for this work is available at https://github.com/modelscope/Trinity-RFT/tree/main/examples/rec_gsm8k.

We revisit the noisy binary search model of Karp and Kleinberg, in which we have n coins with unknown probabilities p_i that we can flip. The coins are sorted by increasing p_i, and we would like to find where the probability crosses (to within varepsilon) of a target value tau. This generalized the fixed-noise model of Burnashev and Zigangirov , in which p_i = 1{2} pm varepsilon, to a setting where coins near the target may be indistinguishable from it. Karp and Kleinberg showed that Theta(1{varepsilon^2} log n) samples are necessary and sufficient for this task. We produce a practical algorithm by solving two theoretical challenges: high-probability behavior and sharp constants. We give an algorithm that succeeds with probability 1-delta from \[ 1{C_{\tau, \varepsilon}} \cdot \left(\lg n + O(\log^{2/3} n \log^{1/3} 1{\delta} + \log 1{\delta})\right) \] samples, where C_{tau, varepsilon} is the optimal such constant achievable. For delta > n^{-o(1)} this is within 1 + o(1) of optimal, and for delta ll 1 it is the first bound within constant factors of optimal.

We propose efficient Langevin Monte Carlo algorithms for sampling distributions with nonsmooth convex composite potentials, which is the sum of a continuously differentiable function and a possibly nonsmooth function. We devise such algorithms leveraging recent advances in convex analysis and optimization methods involving Bregman divergences, namely the Bregman--Moreau envelopes and the Bregman proximity operators, and in the Langevin Monte Carlo algorithms reminiscent of mirror descent. The proposed algorithms extend existing Langevin Monte Carlo algorithms in two aspects -- the ability to sample nonsmooth distributions with mirror descent-like algorithms, and the use of the more general Bregman--Moreau envelope in place of the Moreau envelope as a smooth approximation of the nonsmooth part of the potential. A particular case of the proposed scheme is reminiscent of the Bregman proximal gradient algorithm. The efficiency of the proposed methodology is illustrated with various sampling tasks at which existing Langevin Monte Carlo methods are known to perform poorly.

Offline reinforcement learning (RL) allows agents to learn effective, return-maximizing policies from a static dataset. Three popular algorithms for offline RL are Conservative Q-Learning (CQL), Behavior Cloning (BC), and Decision Transformer (DT), from the class of Q-Learning, Imitation Learning, and Sequence Modeling respectively. A key open question is: which algorithm is preferred under what conditions? We study this question empirically by exploring the performance of these algorithms across the commonly used D4RL and Robomimic benchmarks. We design targeted experiments to understand their behavior concerning data suboptimality, task complexity, and stochasticity. Our key findings are: (1) DT requires more data than CQL to learn competitive policies but is more robust; (2) DT is a substantially better choice than both CQL and BC in sparse-reward and low-quality data settings; (3) DT and BC are preferable as task horizon increases, or when data is obtained from human demonstrators; and (4) CQL excels in situations characterized by the combination of high stochasticity and low data quality. We also investigate architectural choices and scaling trends for DT on Atari and D4RL and make design/scaling recommendations. We find that scaling the amount of data for DT by 5x gives a 2.5x average score improvement on Atari.

Robust Markov Decision Processes (MDPs) and risk-sensitive MDPs are both powerful tools for making decisions in the presence of uncertainties. Previous efforts have aimed to establish their connections, revealing equivalences in specific formulations. This paper introduces a new formulation for risk-sensitive MDPs, which assesses risk in a slightly different manner compared to the classical Markov risk measure (Ruszczy\'nski 2010), and establishes its equivalence with a class of regularized robust MDP (RMDP) problems, including the standard RMDP as a special case. Leveraging this equivalence, we further derive the policy gradient theorem for both problems, proving gradient domination and global convergence of the exact policy gradient method under the tabular setting with direct parameterization. This forms a sharp contrast to the Markov risk measure, known to be potentially non-gradient-dominant (Huang et al. 2021). We also propose a sample-based offline learning algorithm, namely the robust fitted-Z iteration (RFZI), for a specific regularized RMDP problem with a KL-divergence regularization term (or equivalently the risk-sensitive MDP with an entropy risk measure). We showcase its streamlined design and less stringent assumptions due to the equivalence and analyze its sample complexity.

We study the problem of offline pre-training and online fine-tuning for reinforcement learning from high-dimensional observations in the context of realistic robot tasks. Recent offline model-free approaches successfully use online fine-tuning to either improve the performance of the agent over the data collection policy or adapt to novel tasks. At the same time, model-based RL algorithms have achieved significant progress in sample efficiency and the complexity of the tasks they can solve, yet remain under-utilized in the fine-tuning setting. In this work, we argue that existing model-based offline RL methods are not suitable for offline-to-online fine-tuning in high-dimensional domains due to issues with distribution shifts, off-dynamics data, and non-stationary rewards. We propose an on-policy model-based method that can efficiently reuse prior data through model-based value expansion and policy regularization, while preventing model exploitation by controlling epistemic uncertainty. We find that our approach successfully solves tasks from the MetaWorld benchmark, as well as the Franka Kitchen robot manipulation environment completely from images. To the best of our knowledge, MOTO is the first method to solve this environment from pixels.

This work presents mixed variational flows (MixFlows), a new variational family that consists of a mixture of repeated applications of a map to an initial reference distribution. First, we provide efficient algorithms for i.i.d. sampling, density evaluation, and unbiased ELBO estimation. We then show that MixFlows have MCMC-like convergence guarantees when the flow map is ergodic and measure-preserving, and provide bounds on the accumulation of error for practical implementations where the flow map is approximated. Finally, we develop an implementation of MixFlows based on uncorrected discretized Hamiltonian dynamics combined with deterministic momentum refreshment. Simulated and real data experiments show that MixFlows can provide more reliable posterior approximations than several black-box normalizing flows, as well as samples of comparable quality to those obtained from state-of-the-art MCMC methods.

We investigate the extent to which offline demonstration data can improve online learning. It is natural to expect some improvement, but the question is how, and by how much? We show that the degree of improvement must depend on the quality of the demonstration data. To generate portable insights, we focus on Thompson sampling (TS) applied to a multi-armed bandit as a prototypical online learning algorithm and model. The demonstration data is generated by an expert with a given competence level, a notion we introduce. We propose an informed TS algorithm that utilizes the demonstration data in a coherent way through Bayes' rule and derive a prior-dependent Bayesian regret bound. This offers insight into how pretraining can greatly improve online performance and how the degree of improvement increases with the expert's competence level. We also develop a practical, approximate informed TS algorithm through Bayesian bootstrapping and show substantial empirical regret reduction through experiments.

Offline Reinforcement Learning (ORL) offers a robust solution to training agents in applications where interactions with the environment must be strictly limited due to cost, safety, or lack of accurate simulation environments. Despite its potential to facilitate deployment of artificial agents in the real world, Offline Reinforcement Learning typically requires very many demonstrations annotated with ground-truth rewards. Consequently, state-of-the-art ORL algorithms can be difficult or impossible to apply in data-scarce scenarios. In this paper we propose a simple but effective Reward Model that can estimate the reward signal from a very limited sample of environment transitions annotated with rewards. Once the reward signal is modeled, we use the Reward Model to impute rewards for a large sample of reward-free transitions, thus enabling the application of ORL techniques. We demonstrate the potential of our approach on several D4RL continuous locomotion tasks. Our results show that, using only 1\% of reward-labeled transitions from the original datasets, our learned reward model is able to impute rewards for the remaining 99\% of the transitions, from which performant agents can be learned using Offline Reinforcement Learning.

Reinforcement Learning (RL) has recently emerged as a powerful technique for improving image and video generation in Diffusion and Flow Matching models, specifically for enhancing output quality and alignment with prompts. A critical step for applying online RL methods on Flow Matching is the introduction of stochasticity into the deterministic framework, commonly realized by Stochastic Differential Equation (SDE). Our investigation reveals a significant drawback to this approach: SDE-based sampling introduces pronounced noise artifacts in the generated images, which we found to be detrimental to the reward learning process. A rigorous theoretical analysis traces the origin of this noise to an excess of stochasticity injected during inference. To address this, we draw inspiration from Denoising Diffusion Implicit Models (DDIM) to reformulate the sampling process. Our proposed method, Coefficients-Preserving Sampling (CPS), eliminates these noise artifacts. This leads to more accurate reward modeling, ultimately enabling faster and more stable convergence for reinforcement learning-based optimizers like Flow-GRPO and Dance-GRPO. Code will be released at https://github.com/IamCreateAI/FlowCPS

Simulating rare events, such as the transformation of a reactant into a product in a chemical reaction typically requires enhanced sampling techniques that rely on heuristically chosen collective variables (CVs). We propose using differentiable simulations (DiffSim) for the discovery and enhanced sampling of chemical transformations without a need to resort to preselected CVs, using only a distance metric. Reaction path discovery and estimation of the biasing potential that enhances the sampling are merged into a single end-to-end problem that is solved by path-integral optimization. This is achieved by introducing multiple improvements over standard DiffSim such as partial backpropagation and graph mini-batching making DiffSim training stable and efficient. The potential of DiffSim is demonstrated in the successful discovery of transition paths for the Muller-Brown model potential as well as a benchmark chemical system - alanine dipeptide.

Diffusion models suffer from slow sample generation at inference time. Therefore, developing a principled framework for fast deterministic/stochastic sampling for a broader class of diffusion models is a promising direction. We propose two complementary frameworks for accelerating sample generation in pre-trained models: Conjugate Integrators and Splitting Integrators. Conjugate integrators generalize DDIM, mapping the reverse diffusion dynamics to a more amenable space for sampling. In contrast, splitting-based integrators, commonly used in molecular dynamics, reduce the numerical simulation error by cleverly alternating between numerical updates involving the data and auxiliary variables. After extensively studying these methods empirically and theoretically, we present a hybrid method that leads to the best-reported performance for diffusion models in augmented spaces. Applied to Phase Space Langevin Diffusion [Pandey & Mandt, 2023] on CIFAR-10, our deterministic and stochastic samplers achieve FID scores of 2.11 and 2.36 in only 100 network function evaluations (NFE) as compared to 2.57 and 2.63 for the best-performing baselines, respectively. Our code and model checkpoints will be made publicly available at https://github.com/mandt-lab/PSLD.

Offline reinforcement learning (RL) aims to learn optimal policies from offline datasets, where the parameterization of policies is crucial but often overlooked. Recently, Diffsuion-QL significantly boosts the performance of offline RL by representing a policy with a diffusion model, whose success relies on a parametrized Markov Chain with hundreds of steps for sampling. However, Diffusion-QL suffers from two critical limitations. 1) It is computationally inefficient to forward and backward through the whole Markov chain during training. 2) It is incompatible with maximum likelihood-based RL algorithms (e.g., policy gradient methods) as the likelihood of diffusion models is intractable. Therefore, we propose efficient diffusion policy (EDP) to overcome these two challenges. EDP approximately constructs actions from corrupted ones at training to avoid running the sampling chain. We conduct extensive experiments on the D4RL benchmark. The results show that EDP can reduce the diffusion policy training time from 5 days to 5 hours on gym-locomotion tasks. Moreover, we show that EDP is compatible with various offline RL algorithms (TD3, CRR, and IQL) and achieves new state-of-the-art on D4RL by large margins over previous methods. Our code is available at https://github.com/sail-sg/edp.

Offline reinforcement learning (RL) holds promise as a means to learn high-reward policies from a static dataset, without the need for further environment interactions. However, a key challenge in offline RL lies in effectively stitching portions of suboptimal trajectories from the static dataset while avoiding extrapolation errors arising due to a lack of support in the dataset. Existing approaches use conservative methods that are tricky to tune and struggle with multi-modal data (as we show) or rely on noisy Monte Carlo return-to-go samples for reward conditioning. In this work, we propose a novel approach that leverages the expressiveness of latent diffusion to model in-support trajectory sequences as compressed latent skills. This facilitates learning a Q-function while avoiding extrapolation error via batch-constraining. The latent space is also expressive and gracefully copes with multi-modal data. We show that the learned temporally-abstract latent space encodes richer task-specific information for offline RL tasks as compared to raw state-actions. This improves credit assignment and facilitates faster reward propagation during Q-learning. Our method demonstrates state-of-the-art performance on the D4RL benchmarks, particularly excelling in long-horizon, sparse-reward tasks.

Offline reinforcement learning (RL) aims to learn from historical data without requiring (costly) access to the environment. To facilitate offline RL research, we previously introduced NeoRL, which highlighted that datasets from real-world tasks are often conservative and limited. With years of experience applying offline RL to various domains, we have identified additional real-world challenges. These include extremely conservative data distributions produced by deployed control systems, delayed action effects caused by high-latency transitions, external factors arising from the uncontrollable variance of transitions, and global safety constraints that are difficult to evaluate during the decision-making process. These challenges are underrepresented in previous benchmarks but frequently occur in real-world tasks. To address this, we constructed the extended Near Real-World Offline RL Benchmark (NeoRL-2), which consists of 7 datasets from 7 simulated tasks along with their corresponding evaluation simulators. Benchmarking results from state-of-the-art offline RL approaches demonstrate that current methods often struggle to outperform the data-collection behavior policy, highlighting the need for more effective methods. We hope NeoRL-2 will accelerate the development of reinforcement learning algorithms for real-world applications. The benchmark project page is available at https://github.com/polixir/NeoRL2.

We present a probabilistic model for point cloud generation, which is fundamental for various 3D vision tasks such as shape completion, upsampling, synthesis and data augmentation. Inspired by the diffusion process in non-equilibrium thermodynamics, we view points in point clouds as particles in a thermodynamic system in contact with a heat bath, which diffuse from the original distribution to a noise distribution. Point cloud generation thus amounts to learning the reverse diffusion process that transforms the noise distribution to the distribution of a desired shape. Specifically, we propose to model the reverse diffusion process for point clouds as a Markov chain conditioned on certain shape latent. We derive the variational bound in closed form for training and provide implementations of the model. Experimental results demonstrate that our model achieves competitive performance in point cloud generation and auto-encoding. The code is available at https://github.com/luost26/diffusion-point-cloud.

Practitioners frequently aim to infer an unobserved population trajectory using sample snapshots at multiple time points. For instance, in single-cell sequencing, scientists would like to learn how gene expression evolves over time. But sequencing any cell destroys that cell. So we cannot access any cell's full trajectory, but we can access snapshot samples from many cells. Stochastic differential equations are commonly used to analyze systems with full individual-trajectory access; since here we have only sample snapshots, these methods are inapplicable. The deep learning community has recently explored using Schr\"odinger bridges (SBs) and their extensions to estimate these dynamics. However, these methods either (1) interpolate between just two time points or (2) require a single fixed reference dynamic within the SB, which is often just set to be Brownian motion. But learning piecewise from adjacent time points can fail to capture long-term dependencies. And practitioners are typically able to specify a model class for the reference dynamic but not the exact values of the parameters within it. So we propose a new method that (1) learns the unobserved trajectories from sample snapshots across multiple time points and (2) requires specification only of a class of reference dynamics, not a single fixed one. In particular, we suggest an iterative projection method inspired by Schr\"odinger bridges; we alternate between learning a piecewise SB on the unobserved trajectories and using the learned SB to refine our best guess for the dynamics within the reference class. We demonstrate the advantages of our method via a well-known simulated parametric model from ecology, simulated and real data from systems biology, and real motion-capture data.

Recent years have witnessed significant progress in developing efficient training and fast sampling approaches for diffusion models. A recent remarkable advancement is the use of stochastic differential equations (SDEs) to describe data perturbation and generative modeling in a unified mathematical framework. In this paper, we reveal several intriguing geometric structures of diffusion models and contribute a simple yet powerful interpretation to their sampling dynamics. Through carefully inspecting a popular variance-exploding SDE and its marginal-preserving ordinary differential equation (ODE) for sampling, we discover that the data distribution and the noise distribution are smoothly connected with an explicit, quasi-linear sampling trajectory, and another implicit denoising trajectory, which even converges faster in terms of visual quality. We also establish a theoretical relationship between the optimal ODE-based sampling and the classic mean-shift (mode-seeking) algorithm, with which we can characterize the asymptotic behavior of diffusion models and identify the score deviation. These new geometric observations enable us to improve previous sampling algorithms, re-examine latent interpolation, as well as re-explain the working principles of distillation-based fast sampling techniques.

Transfer learning is important for foundation models to adapt to downstream tasks. However, many foundation models are proprietary, so users must share their data with model owners to fine-tune the models, which is costly and raise privacy concerns. Moreover, fine-tuning large foundation models is computation-intensive and impractical for most downstream users. In this paper, we propose Offsite-Tuning, a privacy-preserving and efficient transfer learning framework that can adapt billion-parameter foundation models to downstream data without access to the full model. In offsite-tuning, the model owner sends a light-weight adapter and a lossy compressed emulator to the data owner, who then fine-tunes the adapter on the downstream data with the emulator's assistance. The fine-tuned adapter is then returned to the model owner, who plugs it into the full model to create an adapted foundation model. Offsite-tuning preserves both parties' privacy and is computationally more efficient than the existing fine-tuning methods that require access to the full model weights. We demonstrate the effectiveness of offsite-tuning on various large language and vision foundation models. Offsite-tuning can achieve comparable accuracy as full model fine-tuning while being privacy-preserving and efficient, achieving 6.5x speedup and 5.6x memory reduction. Code is available at https://github.com/mit-han-lab/offsite-tuning.

Sampling is ubiquitous in machine learning methodologies. Due to the growth of large datasets and model complexity, we want to learn and adapt the sampling process while training a representation. Towards achieving this grand goal, a variety of sampling techniques have been proposed. However, most of them either use a fixed sampling scheme or adjust the sampling scheme based on simple heuristics. They cannot choose the best sample for model training in different stages. Inspired by "Think, Fast and Slow" (System 1 and System 2) in cognitive science, we propose a reward-guided sampling strategy called Adaptive Sample with Reward (ASR) to tackle this challenge. To the best of our knowledge, this is the first work utilizing reinforcement learning (RL) to address the sampling problem in representation learning. Our approach optimally adjusts the sampling process to achieve optimal performance. We explore geographical relationships among samples by distance-based sampling to maximize overall cumulative reward. We apply ASR to the long-standing sampling problems in similarity-based loss functions. Empirical results in information retrieval and clustering demonstrate ASR's superb performance across different datasets. We also discuss an engrossing phenomenon which we name as "ASR gravity well" in experiments.

In molecular dynamics (MD) simulations, rare events, such as protein folding, are typically studied by means of enhanced sampling techniques, most of which rely on the definition of a collective variable (CV) along which the acceleration occurs. Obtaining an expressive CV is crucial, but often hindered by the lack of information about the particular event, e.g., the transition from unfolded to folded conformation. We propose a simulation-free data augmentation strategy using physics-inspired metrics to generate geodesic interpolations resembling protein folding transitions, thereby improving sampling efficiency without true transition state samples. Leveraging interpolation progress parameters, we introduce a regression-based learning scheme for CV models, which outperforms classifier-based methods when transition state data is limited and noisy

We consider the problem of approximating a function from L^2 by an element of a given m-dimensional space V_m, associated with some feature map varphi, using evaluations of the function at random points x_1,dots,x_n. After recalling some results on optimal weighted least-squares using independent and identically distributed points, we consider weighted least-squares using projection determinantal point processes (DPP) or volume sampling. These distributions introduce dependence between the points that promotes diversity in the selected features varphi(x_i). We first provide a generalized version of volume-rescaled sampling yielding quasi-optimality results in expectation with a number of samples n = O(mlog(m)), that means that the expected L^2 error is bounded by a constant times the best approximation error in L^2. Also, further assuming that the function is in some normed vector space H continuously embedded in L^2, we further prove that the approximation is almost surely bounded by the best approximation error measured in the H-norm. This includes the cases of functions from L^infty or reproducing kernel Hilbert spaces. Finally, we present an alternative strategy consisting in using independent repetitions of projection DPP (or volume sampling), yielding similar error bounds as with i.i.d. or volume sampling, but in practice with a much lower number of samples. Numerical experiments illustrate the performance of the different strategies.

Reinforcement Learning (RL) has shown remarkable success in enhancing the reasoning capabilities of Large Language Models (LLMs). Process-Supervised RL (PSRL) has emerged as a more effective paradigm compared to outcome-based RL. However, existing PSRL approaches suffer from limited exploration efficiency, both in terms of branching positions and sampling. In this paper, we introduce a novel PSRL framework (AttnRL), which enables efficient exploration for reasoning models. Motivated by preliminary observations that steps exhibiting high attention scores correlate with reasoning behaviors, we propose to branch from positions with high values. Furthermore, we develop an adaptive sampling strategy that accounts for problem difficulty and historical batch size, ensuring that the whole training batch maintains non-zero advantage values. To further improve sampling efficiency, we design a one-step off-policy training pipeline for PSRL. Extensive experiments on multiple challenging mathematical reasoning benchmarks demonstrate that our method consistently outperforms prior approaches in terms of performance and sampling and training efficiency.

We propose a Monte Carlo sampler from the reverse diffusion process. Unlike the practice of diffusion models, where the intermediary updates -- the score functions -- are learned with a neural network, we transform the score matching problem into a mean estimation one. By estimating the means of the regularized posterior distributions, we derive a novel Monte Carlo sampling algorithm called reverse diffusion Monte Carlo (rdMC), which is distinct from the Markov chain Monte Carlo (MCMC) methods. We determine the sample size from the error tolerance and the properties of the posterior distribution to yield an algorithm that can approximately sample the target distribution with any desired accuracy. Additionally, we demonstrate and prove under suitable conditions that sampling with rdMC can be significantly faster than that with MCMC. For multi-modal target distributions such as those in Gaussian mixture models, rdMC greatly improves over the Langevin-style MCMC sampling methods both theoretically and in practice. The proposed rdMC method offers a new perspective and solution beyond classical MCMC algorithms for the challenging complex distributions.

Model-free deep reinforcement learning (RL) algorithms have been successfully applied to a range of challenging sequential decision making and control tasks. However, these methods typically suffer from two major challenges: high sample complexity and brittleness to hyperparameters. Both of these challenges limit the applicability of such methods to real-world domains. In this paper, we describe Soft Actor-Critic (SAC), our recently introduced off-policy actor-critic algorithm based on the maximum entropy RL framework. In this framework, the actor aims to simultaneously maximize expected return and entropy. That is, to succeed at the task while acting as randomly as possible. We extend SAC to incorporate a number of modifications that accelerate training and improve stability with respect to the hyperparameters, including a constrained formulation that automatically tunes the temperature hyperparameter. We systematically evaluate SAC on a range of benchmark tasks, as well as real-world challenging tasks such as locomotion for a quadrupedal robot and robotic manipulation with a dexterous hand. With these improvements, SAC achieves state-of-the-art performance, outperforming prior on-policy and off-policy methods in sample-efficiency and asymptotic performance. Furthermore, we demonstrate that, in contrast to other off-policy algorithms, our approach is very stable, achieving similar performance across different random seeds. These results suggest that SAC is a promising candidate for learning in real-world robotics tasks.

Offline reinforcement learning (RL) provides a promising direction to exploit massive amount of offline data for complex decision-making tasks. Due to the distribution shift issue, current offline RL algorithms are generally designed to be conservative in value estimation and action selection. However, such conservatism can impair the robustness of learned policies when encountering observation deviation under realistic conditions, such as sensor errors and adversarial attacks. To trade off robustness and conservatism, we propose Robust Offline Reinforcement Learning (RORL) with a novel conservative smoothing technique. In RORL, we explicitly introduce regularization on the policy and the value function for states near the dataset, as well as additional conservative value estimation on these states. Theoretically, we show RORL enjoys a tighter suboptimality bound than recent theoretical results in linear MDPs. We demonstrate that RORL can achieve state-of-the-art performance on the general offline RL benchmark and is considerably robust to adversarial observation perturbations.

Diffusion models (DMs) demonstrate potent image generation capabilities in various generative modeling tasks. Nevertheless, their primary limitation lies in slow sampling speed, requiring hundreds or thousands of sequential function evaluations through large neural networks to generate high-quality images. Sampling from DMs can be seen alternatively as solving corresponding stochastic differential equations (SDEs) or ordinary differential equations (ODEs). In this work, we formulate the sampling process as an extended reverse-time SDE (ER SDE), unifying prior explorations into ODEs and SDEs. Leveraging the semi-linear structure of ER SDE solutions, we offer exact solutions and arbitrarily high-order approximate solutions for VP SDE and VE SDE, respectively. Based on the solution space of the ER SDE, we yield mathematical insights elucidating the superior performance of ODE solvers over SDE solvers in terms of fast sampling. Additionally, we unveil that VP SDE solvers stand on par with their VE SDE counterparts. Finally, we devise fast and training-free samplers, ER-SDE-Solvers, achieving state-of-the-art performance across all stochastic samplers. Experimental results demonstrate achieving 3.45 FID in 20 function evaluations and 2.24 FID in 50 function evaluations on the ImageNet 64times64 dataset.

We present Free energy Estimators with Adaptive Transport (FEAT), a novel framework for free energy estimation -- a critical challenge across scientific domains. FEAT leverages learned transports implemented via stochastic interpolants and provides consistent, minimum-variance estimators based on escorted Jarzynski equality and controlled Crooks theorem, alongside variational upper and lower bounds on free energy differences. Unifying equilibrium and non-equilibrium methods under a single theoretical framework, FEAT establishes a principled foundation for neural free energy calculations. Experimental validation on toy examples, molecular simulations, and quantum field theory demonstrates improvements over existing learning-based methods.

Large Language Models (LLMs) are increasingly being used to simulate human-like decision making in agent-based financial market models (ABMs). As models become more powerful and accessible, researchers can now incorporate individual LLM decisions into ABM environments. However, integration may introduce inherent biases that need careful evaluation. In this paper we test three state-of-the-art GPT models for bias using two model sampling approaches: one-shot and few-shot API queries. We observe significant variations in distributions of outputs between specific models, and model sub versions, with GPT-4o-Mini-2024-07-18 showing notably better performance (32-43% yes responses) compared to GPT-4-0125-preview's extreme bias (98-99% yes responses). We show that sampling methods and model sub-versions significantly impact results: repeated independent API calls produce different distributions compared to batch sampling within a single call. While no current GPT model can simultaneously achieve a uniform distribution and Markovian properties in one-shot testing, few-shot sampling can approach uniform distributions under certain conditions. We explore the Temperature parameter, providing a definition and comparative results. We further compare our results to true random binary series and test specifically for the common human bias of Negative Recency - finding LLMs have a mixed ability to 'beat' humans in this one regard. These findings emphasise the critical importance of careful LLM integration into ABMs for financial markets and more broadly.

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

Uniform random exploration in decision-making systems supports off-policy learning via supervision but incurs high regret, making it impractical for many applications. Conversely, non-uniform exploration offers better immediate performance but lacks support for off-policy learning. Recent research suggests that regression oracles can bridge this gap by combining non-uniform exploration with supervised learning. In this paper, we analyze these approaches within a real-world industrial context at Adyen, a large global payments processor characterized by batch logged delayed feedback, short-term memory, and dynamic action spaces under the Empirical Risk Minimization (ERM) framework. Our analysis reveals that while regression oracles significantly improve performance, they introduce challenges due to rigid algorithmic assumptions. Specifically, we observe that as a policy improves, subsequent generations may perform worse due to shifts in the reward distribution and increased class imbalance in the training data. This degradation occurs de spite improvements in other aspects of the training data, leading to decreased performance in successive policy iterations. We further explore the long-term impact of regression oracles, identifying a potential "oscillation effect." This effect arises when regression oracles influence probability estimates and the realizability of subsequent policy models, leading to fluctuations in performance across iterations. Our findings highlight the need for more adaptable algorithms that can leverage the benefits of regression oracles without introducing instability in policy performance over time.

Scaling data and compute is critical to the success of machine learning. However, scaling demands predictability: we want methods to not only perform well with more compute or data, but also have their performance be predictable from small-scale runs, without running the large-scale experiment. In this paper, we show that value-based off-policy RL methods are predictable despite community lore regarding their pathological behavior. First, we show that data and compute requirements to attain a given performance level lie on a Pareto frontier, controlled by the updates-to-data (UTD) ratio. By estimating this frontier, we can predict this data requirement when given more compute, and this compute requirement when given more data. Second, we determine the optimal allocation of a total resource budget across data and compute for a given performance and use it to determine hyperparameters that maximize performance for a given budget. Third, this scaling behavior is enabled by first estimating predictable relationships between hyperparameters, which is used to manage effects of overfitting and plasticity loss unique to RL. We validate our approach using three algorithms: SAC, BRO, and PQL on DeepMind Control, OpenAI gym, and IsaacGym, when extrapolating to higher levels of data, compute, budget, or performance.

Recently, remarkable progress has been made by approximating Nash equilibrium (NE), correlated equilibrium (CE), and coarse correlated equilibrium (CCE) through function approximation that trains a neural network to predict equilibria from game representations. Furthermore, equivariant architectures are widely adopted in designing such equilibrium approximators in normal-form games. In this paper, we theoretically characterize benefits and limitations of equivariant equilibrium approximators. For the benefits, we show that they enjoy better generalizability than general ones and can achieve better approximations when the payoff distribution is permutation-invariant. For the limitations, we discuss their drawbacks in terms of equilibrium selection and social welfare. Together, our results help to understand the role of equivariance in equilibrium approximators.

The quality of generative models depends on the quality of the data they are trained on. Creating large-scale, high-quality datasets is often expensive and sometimes impossible, e.g. in certain scientific applications where there is no access to clean data due to physical or instrumentation constraints. Ambient Diffusion and related frameworks train diffusion models with solely corrupted data (which are usually cheaper to acquire) but ambient models significantly underperform models trained on clean data. We study this phenomenon at scale by training more than 80 models on data with different corruption levels across three datasets ranging from 30,000 to approx 1.3M samples. We show that it is impossible, at these sample sizes, to match the performance of models trained on clean data when only training on noisy data. Yet, a combination of a small set of clean data (e.g.~10% of the total dataset) and a large set of highly noisy data suffices to reach the performance of models trained solely on similar-size datasets of clean data, and in particular to achieve near state-of-the-art performance. We provide theoretical evidence for our findings by developing novel sample complexity bounds for learning from Gaussian Mixtures with heterogeneous variances. Our theoretical model suggests that, for large enough datasets, the effective marginal utility of a noisy sample is exponentially worse than that of a clean sample. Providing a small set of clean samples can significantly reduce the sample size requirements for noisy data, as we also observe in our experiments.

Offline reinforcement learning (RL) provides a promising solution to learning an agent fully relying on a data-driven paradigm. However, constrained by the limited quality of the offline dataset, its performance is often sub-optimal. Therefore, it is desired to further finetune the agent via extra online interactions before deployment. Unfortunately, offline-to-online RL can be challenging due to two main challenges: constrained exploratory behavior and state-action distribution shift. To this end, we propose a Simple Unified uNcertainty-Guided (SUNG) framework, which naturally unifies the solution to both challenges with the tool of uncertainty. Specifically, SUNG quantifies uncertainty via a VAE-based state-action visitation density estimator. To facilitate efficient exploration, SUNG presents a practical optimistic exploration strategy to select informative actions with both high value and high uncertainty. Moreover, SUNG develops an adaptive exploitation method by applying conservative offline RL objectives to high-uncertainty samples and standard online RL objectives to low-uncertainty samples to smoothly bridge offline and online stages. SUNG achieves state-of-the-art online finetuning performance when combined with different offline RL methods, across various environments and datasets in D4RL benchmark.

In online reinforcement learning (RL), instead of employing standard structural assumptions on Markov decision processes (MDPs), using a certain coverage condition (original from offline RL) is enough to ensure sample-efficient guarantees (Xie et al. 2023). In this work, we focus on this new direction by digging more possible and general coverage conditions, and study the potential and the utility of them in efficient online RL. We identify more concepts, including the L^p variant of concentrability, the density ratio realizability, and trade-off on the partial/rest coverage condition, that can be also beneficial to sample-efficient online RL, achieving improved regret bound. Furthermore, if exploratory offline data are used, under our coverage conditions, both statistically and computationally efficient guarantees can be achieved for online RL. Besides, even though the MDP structure is given, e.g., linear MDP, we elucidate that, good coverage conditions are still beneficial to obtain faster regret bound beyond O(T) and even a logarithmic order regret. These results provide a good justification for the usage of general coverage conditions in efficient online RL.

Posterior sampling has been shown to be a powerful Bayesian approach for solving imaging inverse problems. The recent plug-and-play unadjusted Langevin algorithm (PnP-ULA) has emerged as a promising method for Monte Carlo sampling and minimum mean squared error (MMSE) estimation by combining physical measurement models with deep-learning priors specified using image denoisers. However, the intricate relationship between the sampling distribution of PnP-ULA and the mismatched data-fidelity and denoiser has not been theoretically analyzed. We address this gap by proposing a posterior-L2 pseudometric and using it to quantify an explicit error bound for PnP-ULA under mismatched posterior distribution. We numerically validate our theory on several inverse problems such as sampling from Gaussian mixture models and image deblurring. Our results suggest that the sensitivity of the sampling distribution of PnP-ULA to a mismatch in the measurement model and the denoiser can be precisely characterized.

This study focuses on the topic of offline preference-based reinforcement learning (PbRL), a variant of conventional reinforcement learning that dispenses with the need for online interaction or specification of reward functions. Instead, the agent is provided with fixed offline trajectories and human preferences between pairs of trajectories to extract the dynamics and task information, respectively. Since the dynamics and task information are orthogonal, a naive approach would involve using preference-based reward learning followed by an off-the-shelf offline RL algorithm. However, this requires the separate learning of a scalar reward function, which is assumed to be an information bottleneck of the learning process. To address this issue, we propose the offline preference-guided policy optimization (OPPO) paradigm, which models offline trajectories and preferences in a one-step process, eliminating the need for separately learning a reward function. OPPO achieves this by introducing an offline hindsight information matching objective for optimizing a contextual policy and a preference modeling objective for finding the optimal context. OPPO further integrates a well-performing decision policy by optimizing the two objectives iteratively. Our empirical results demonstrate that OPPO effectively models offline preferences and outperforms prior competing baselines, including offline RL algorithms performed over either true or pseudo reward function specifications. Our code is available on the project website: https://sites.google.com/view/oppo-icml-2023 .

Hybrid RL is the setting where an RL agent has access to both offline data and online data by interacting with the real-world environment. In this work, we propose a new hybrid RL algorithm that combines an on-policy actor-critic method with offline data. On-policy methods such as policy gradient and natural policy gradient (NPG) have shown to be more robust to model misspecification, though sometimes it may not be as sample efficient as methods that rely on off-policy learning. On the other hand, offline methods that depend on off-policy training often require strong assumptions in theory and are less stable to train in practice. Our new approach integrates a procedure of off-policy training on the offline data into an on-policy NPG framework. We show that our approach, in theory, can obtain a best-of-both-worlds type of result -- it achieves the state-of-art theoretical guarantees of offline RL when offline RL-specific assumptions hold, while at the same time maintaining the theoretical guarantees of on-policy NPG regardless of the offline RL assumptions' validity. Experimentally, in challenging rich-observation environments, we show that our approach outperforms a state-of-the-art hybrid RL baseline which only relies on off-policy policy optimization, demonstrating the empirical benefit of combining on-policy and off-policy learning. Our code is publicly available at https://github.com/YifeiZhou02/HNPG.

Diffusion probabilistic models (DPMs) have exhibited excellent performance for high-fidelity image generation while suffering from inefficient sampling. Recent works accelerate the sampling procedure by proposing fast ODE solvers that leverage the specific ODE form of DPMs. However, they highly rely on specific parameterization during inference (such as noise/data prediction), which might not be the optimal choice. In this work, we propose a novel formulation towards the optimal parameterization during sampling that minimizes the first-order discretization error of the ODE solution. Based on such formulation, we propose DPM-Solver-v3, a new fast ODE solver for DPMs by introducing several coefficients efficiently computed on the pretrained model, which we call empirical model statistics. We further incorporate multistep methods and a predictor-corrector framework, and propose some techniques for improving sample quality at small numbers of function evaluations (NFE) or large guidance scales. Experiments show that DPM-Solver-v3 achieves consistently better or comparable performance in both unconditional and conditional sampling with both pixel-space and latent-space DPMs, especially in 5sim10 NFEs. We achieve FIDs of 12.21 (5 NFE), 2.51 (10 NFE) on unconditional CIFAR10, and MSE of 0.55 (5 NFE, 7.5 guidance scale) on Stable Diffusion, bringing a speed-up of 15\%sim30\% compared to previous state-of-the-art training-free methods. Code is available at https://github.com/thu-ml/DPM-Solver-v3.

We present a novel approach for generating minority samples that live on low-density regions of a data manifold. Our framework is built upon diffusion models, leveraging the principle of guided sampling that incorporates an arbitrary energy-based guidance during inference time. The key defining feature of our sampler lies in its self-contained nature, \ie, implementable solely with a pretrained model. This distinguishes our sampler from existing techniques that require expensive additional components (like external classifiers) for minority generation. Specifically, we first estimate the likelihood of features within an intermediate latent sample by evaluating a reconstruction loss w.r.t. its posterior mean. The generation then proceeds with the minimization of the estimated likelihood, thereby encouraging the emergence of minority features in the latent samples of subsequent timesteps. To further improve the performance of our sampler, we provide several time-scheduling techniques that properly manage the influence of guidance over inference steps. Experiments on benchmark real datasets demonstrate that our approach can greatly improve the capability of creating realistic low-likelihood minority instances over the existing techniques without the reliance on costly additional elements. Code is available at https://github.com/soobin-um/sg-minority.

We consider offline Imitation Learning from corrupted demonstrations where a constant fraction of data can be noise or even arbitrary outliers. Classical approaches such as Behavior Cloning assumes that demonstrations are collected by an presumably optimal expert, hence may fail drastically when learning from corrupted demonstrations. We propose a novel robust algorithm by minimizing a Median-of-Means (MOM) objective which guarantees the accurate estimation of policy, even in the presence of constant fraction of outliers. Our theoretical analysis shows that our robust method in the corrupted setting enjoys nearly the same error scaling and sample complexity guarantees as the classical Behavior Cloning in the expert demonstration setting. Our experiments on continuous-control benchmarks validate that our method exhibits the predicted robustness and effectiveness, and achieves competitive results compared to existing imitation learning methods.

We consider the task of evaluating policies of algorithmic resource allocation through randomized controlled trials (RCTs). Such policies are tasked with optimizing the utilization of limited intervention resources, with the goal of maximizing the benefits derived. Evaluation of such allocation policies through RCTs proves difficult, notwithstanding the scale of the trial, because the individuals' outcomes are inextricably interlinked through resource constraints controlling the policy decisions. Our key contribution is to present a new estimator leveraging our proposed novel concept, that involves retrospective reshuffling of participants across experimental arms at the end of an RCT. We identify conditions under which such reassignments are permissible and can be leveraged to construct counterfactual trials, whose outcomes can be accurately ascertained, for free. We prove theoretically that such an estimator is more accurate than common estimators based on sample means -- we show that it returns an unbiased estimate and simultaneously reduces variance. We demonstrate the value of our approach through empirical experiments on synthetic, semi-synthetic as well as real case study data and show improved estimation accuracy across the board.

While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner, e.g. for composing multiple pretrained models. Existing classifier-free guidance methods use a simple heuristic to mix conditional and unconditional scores to approximately sample from conditional distributions. However, such methods do not approximate the intermediate distributions, necessitating additional 'corrector' steps. In this work, we provide an efficient and principled method for sampling from a sequence of annealed, geometric-averaged, or product distributions derived from pretrained score-based models. We derive a weighted simulation scheme which we call Feynman-Kac Correctors (FKCs) based on the celebrated Feynman-Kac formula by carefully accounting for terms in the appropriate partial differential equations (PDEs). To simulate these PDEs, we propose Sequential Monte Carlo (SMC) resampling algorithms that leverage inference-time scaling to improve sampling quality. We empirically demonstrate the utility of our methods by proposing amortized sampling via inference-time temperature annealing, improving multi-objective molecule generation using pretrained models, and improving classifier-free guidance for text-to-image generation. Our code is available at https://github.com/martaskrt/fkc-diffusion.

Multiscale problems are ubiquitous in physics. Numerical simulations of such problems by solving partial differential equations (PDEs) at high resolution are computationally too expensive for many-query scenarios, e.g., uncertainty quantification, remeshing applications, topology optimization, and so forth. This limitation has motivated the application of data-driven surrogate models, where the microscale computations are substituted with a surrogate, usually acting as a black-box mapping between macroscale quantities. These models offer significant speedups but struggle with incorporating microscale physical constraints, such as the balance of linear momentum and constitutive models. In this contribution, we propose Equilibrium Neural Operator (EquiNO) as a complementary physics-informed PDE surrogate for predicting microscale physics and compare it with variational physics-informed neural and operator networks. Our framework, applicable to the so-called multiscale FE^{,2}, computations, introduces the FE-OL approach by integrating the finite element (FE) method with operator learning (OL). We apply the proposed FE-OL approach to quasi-static problems of solid mechanics. The results demonstrate that FE-OL can yield accurate solutions even when confronted with a restricted dataset during model development. Our results show that EquiNO achieves speedup factors exceeding 8000-fold compared to traditional methods and offers an optimal balance between data-driven and physics-based strategies.

Diffusion models have shown strong competitiveness in offline reinforcement learning tasks by formulating decision-making as sequential generation. However, the practicality of these methods is limited due to the lengthy inference processes they require. In this paper, we address this problem by decomposing the sampling process of diffusion models into two decoupled subprocesses: 1) generating a feasible trajectory, which is a time-consuming process, and 2) optimizing the trajectory. With this decomposition approach, we are able to partially separate efficiency and quality factors, enabling us to simultaneously gain efficiency advantages and ensure quality assurance. We propose the Trajectory Diffuser, which utilizes a faster autoregressive model to handle the generation of feasible trajectories while retaining the trajectory optimization process of diffusion models. This allows us to achieve more efficient planning without sacrificing capability. To evaluate the effectiveness and efficiency of the Trajectory Diffuser, we conduct experiments on the D4RL benchmarks. The results demonstrate that our method achieves it 3-it 10 times faster inference speed compared to previous sequence modeling methods, while also outperforming them in terms of overall performance. https://github.com/RenMing-Huang/TrajectoryDiffuser Keywords: Reinforcement Learning and Efficient Planning and Diffusion Model

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

We investigate safe multi-agent reinforcement learning, where agents seek to collectively maximize an aggregate sum of local objectives while satisfying their own safety constraints. The objective and constraints are described by {\it general utilities}, i.e., nonlinear functions of the long-term state-action occupancy measure, which encompass broader decision-making goals such as risk, exploration, or imitations. The exponential growth of the state-action space size with the number of agents presents challenges for global observability, further exacerbated by the global coupling arising from agents' safety constraints. To tackle this issue, we propose a primal-dual method utilizing shadow reward and κ-hop neighbor truncation under a form of correlation decay property, where κ is the communication radius. In the exact setting, our algorithm converges to a first-order stationary point (FOSP) at the rate of Oleft(T^{-2/3}right). In the sample-based setting, we demonstrate that, with high probability, our algorithm requires mathcal{O}left(ε^{-3.5}right) samples to achieve an ε-FOSP with an approximation error of O(φ_0^{2κ}), where φ_0in (0,1). Finally, we demonstrate the effectiveness of our model through extensive numerical experiments.

Inference-Time Scaling (ITS) improves language models by allocating more computation at generation time. Particle Filtering (PF) has emerged as a strong ITS method for complex mathematical reasoning tasks, but it is vulnerable when guided by process reward models, which often assign overconfident scores early in the reasoning process. This causes PF to suffer from premature exploitation: it myopically commits to locally promising trajectories, prunes potentially correct hypotheses, and converges to suboptimal solutions. This failure mode, known as particle impoverishment, is especially severe under constrained computational budgets. To address this, we analyze the problem and identify two root causes: a lack of diversity in the particle set due to overconfident resampling and consequent inability to assess the potential of a reasoning path. We introduce Entropic Particle Filtering (ePF), an algorithm that integrates two new techniques to solve these issues. The first technique, Entropic Annealing (EA), directly mitigates particle impoverishment by monitoring search diversity via entropy; when diversity drops, it intervenes by dynamically annealing the resampling distribution to preserve exploration. The second, an enhancement called Look-ahead Modulation (LaM), adds a predictive guide to evaluate a state's potential based on its successors. On several challenging math benchmarks, ePF significantly outperforms strong baselines and achieves up to a 50 % relative improvement in task reward. Together, these methods improve PF's resilience by balancing the exploration of diverse solution spaces with the exploitation of high-reward regions, ultimately leading to higher-quality solutions.

We initiate the study of Multi-Agent Reinforcement Learning from Human Feedback (MARLHF), exploring both theoretical foundations and empirical validations. We define the task as identifying Nash equilibrium from a preference-only offline dataset in general-sum games, a problem marked by the challenge of sparse feedback signals. Our theory establishes the upper complexity bounds for Nash Equilibrium in effective MARLHF, demonstrating that single-policy coverage is inadequate and highlighting the importance of unilateral dataset coverage. These theoretical insights are verified through comprehensive experiments. To enhance the practical performance, we further introduce two algorithmic techniques. (1) We propose a Mean Squared Error (MSE) regularization along the time axis to achieve a more uniform reward distribution and improve reward learning outcomes. (2) We utilize imitation learning to approximate the reference policy, ensuring stability and effectiveness in training. Our findings underscore the multifaceted approach required for MARLHF, paving the way for effective preference-based multi-agent systems.

We propose a novel neural algorithm for the fundamental problem of computing the entropic optimal transport (EOT) plan between continuous probability distributions which are accessible by samples. Our algorithm is based on the saddle point reformulation of the dynamic version of EOT which is known as the Schr\"odinger Bridge problem. In contrast to the prior methods for large-scale EOT, our algorithm is end-to-end and consists of a single learning step, has fast inference procedure, and allows handling small values of the entropy regularization coefficient which is of particular importance in some applied problems. Empirically, we show the performance of the method on several large-scale EOT tasks. https://github.com/ngushchin/EntropicNeuralOptimalTransport

There is a growing number of tasks that work directly on point clouds. As the size of the point cloud grows, so do the computational demands of these tasks. A possible solution is to sample the point cloud first. Classic sampling approaches, such as farthest point sampling (FPS), do not consider the downstream task. A recent work showed that learning a task-specific sampling can improve results significantly. However, the proposed technique did not deal with the non-differentiability of the sampling operation and offered a workaround instead. We introduce a novel differentiable relaxation for point cloud sampling that approximates sampled points as a mixture of points in the primary input cloud. Our approximation scheme leads to consistently good results on classification and geometry reconstruction applications. We also show that the proposed sampling method can be used as a front to a point cloud registration network. This is a challenging task since sampling must be consistent across two different point clouds for a shared downstream task. In all cases, our approach outperforms existing non-learned and learned sampling alternatives. Our code is publicly available at https://github.com/itailang/SampleNet.