Daily Papers

Large language models (LLM) have been attracting much attention from the community recently, due to their remarkable performance in all kinds of downstream tasks. According to the well-known scaling law, scaling up a dense LLM enhances its capabilities, but also significantly increases the computational complexity. Mixture-of-Experts (MoE) models address that by allowing the model size to grow without substantially raising training or inference costs. Yet MoE models face challenges regarding knowledge sharing among experts, making their performance somehow sensitive to routing accuracy. To tackle that, previous works introduced shared experts and combined their outputs with those of the top K routed experts in an ``addition'' manner. In this paper, inspired by collective matrix factorization to learn shared knowledge among data, we propose CartesianMoE, which implements more effective knowledge sharing among experts in more like a ``multiplication'' manner. Extensive experimental results indicate that CartesianMoE outperforms previous MoE models for building LLMs, in terms of both perplexity and downstream task performance. And we also find that CartesianMoE achieves better expert routing robustness.

In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting thermal and structural properties, but traditional computation is often expensive. This paper introduces CartNet, a novel graph neural network (GNN) for efficiently predicting crystal properties by encoding atomic geometry into Cartesian coordinates alongside the crystal temperature. CartNet integrates a neighbour equalization technique to emphasize covalent and contact interactions, and a Cholesky-based head to ensure valid ADP predictions. We also propose a rotational SO(3) data augmentation strategy during training to handle unseen orientations. An ADP dataset with over 200,000 experimental crystal structures from the Cambridge Structural Database (CSD) was curated to validate the approach. CartNet significantly reduces computational costs and outperforms existing methods in ADP prediction by 10.87%, while delivering a 34.77% improvement over theoretical approaches. We further evaluated CartNet on other datasets covering formation energy, band gap, total energy, energy above the convex hull, bulk moduli, and shear moduli, achieving 7.71% better results on the Jarvis Dataset and 13.16% on the Materials Project Dataset. These gains establish CartNet as a state-of-the-art solution for diverse crystal property predictions. Project website and online demo: https://www.ee.ub.edu/cartnet

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.

Large language models (LLMs) have demonstrated remarkable capabilities across a wide range of tasks, yet exhibit critical limitations in knowledge-intensive tasks, often generating hallucinations when faced with questions requiring specialized expertise. While retrieval-augmented generation (RAG) mitigates this by integrating external knowledge, it struggles with complex reasoning scenarios due to its reliance on direct semantic retrieval and lack of structured logical organization. Inspired by Cartesian principles from Discours de la m\'ethode, this paper introduces Logic-Augmented Generation (LAG), a novel paradigm that reframes knowledge augmentation through systematic question decomposition and dependency-aware reasoning. Specifically, LAG first decomposes complex questions into atomic sub-questions ordered by logical dependencies. It then resolves these sequentially, using prior answers to guide context retrieval for subsequent sub-questions, ensuring stepwise grounding in logical chain. To prevent error propagation, LAG incorporates a logical termination mechanism that halts inference upon encountering unanswerable sub-questions and reduces wasted computation on excessive reasoning. Finally, it synthesizes all sub-resolutions to generate verified responses. Experiments on four benchmark datasets demonstrate that LAG significantly enhances reasoning robustness, reduces hallucination, and aligns LLM problem-solving with human cognition, offering a principled alternative to existing RAG systems.

MRI is an inherently slow process, which leads to long scan time for high-resolution imaging. The speed of acquisition can be increased by ignoring parts of the data (undersampling). Consequently, this leads to the degradation of image quality, such as loss of resolution or introduction of image artefacts. This work aims to reconstruct highly undersampled Cartesian or radial MR acquisitions, with better resolution and with less to no artefact compared to conventional techniques like compressed sensing. In recent times, deep learning has emerged as a very important area of research and has shown immense potential in solving inverse problems, e.g. MR image reconstruction. In this paper, a deep learning based MR image reconstruction framework is proposed, which includes a modified regularised version of ResNet as the network backbone to remove artefacts from the undersampled image, followed by data consistency steps that fusions the network output with the data already available from undersampled k-space in order to further improve reconstruction quality. The performance of this framework for various undersampling patterns has also been tested, and it has been observed that the framework is robust to deal with various sampling patterns, even when mixed together while training, and results in very high quality reconstruction, in terms of high SSIM (highest being 0.990pm0.006 for acceleration factor of 3.5), while being compared with the fully sampled reconstruction. It has been shown that the proposed framework can successfully reconstruct even for an acceleration factor of 20 for Cartesian (0.968pm0.005) and 17 for radially (0.962pm0.012) sampled data. Furthermore, it has been shown that the framework preserves brain pathology during reconstruction while being trained on healthy subjects.

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs often induced by a fixed radius cutoff or k-nearest neighbor scheme. While this design aligns with the locality present in many molecular tasks, a hard-coded graph can limit expressivity due to the fixed receptive field and slows down inference with sparse graph operations. In this work, we investigate whether pure, unmodified Transformers trained directly on Cartesian coordinatesx2013without predefined graphs or physical priorsx2013can approximate molecular energies and forces. As a starting point for our analysis, we demonstrate how to train a Transformer to competitive energy and force mean absolute errors under a matched training compute budget, relative to a state-of-the-art equivariant GNN on the OMol25 dataset. We discover that the Transformer learns physically consistent patternsx2013such as attention weights that decay inversely with interatomic distancex2013and flexibly adapts them across different molecular environments due to the absence of hard-coded biases. The use of a standard Transformer also unlocks predictable improvements with respect to scaling training resources, consistent with empirical scaling laws observed in other domains. Our results demonstrate that many favorable properties of GNNs can emerge adaptively in Transformers, challenging the necessity of hard-coded graph inductive biases and pointing toward standardized, scalable architectures for molecular modeling.

Ensuring the safety of autonomous vehicles requires virtual scenario-based testing, which depends on the robust evaluation and generation of safety-critical scenarios. So far, researchers have used scenario-based testing frameworks that rely heavily on handcrafted scenarios as safety metrics. To reduce the effort of human interpretation and overcome the limited scalability of these approaches, we combine Large Language Models (LLMs) with structured scenario parsing and prompt engineering to automatically evaluate and generate safety-critical driving scenarios. We introduce Cartesian and Ego-centric prompt strategies for scenario evaluation, and an adversarial generation module that modifies trajectories of risk-inducing vehicles (ego-attackers) to create critical scenarios. We validate our approach using a 2D simulation framework and multiple pre-trained LLMs. The results show that the evaluation module effectively detects collision scenarios and infers scenario safety. Meanwhile, the new generation module identifies high-risk agents and synthesizes realistic, safety-critical scenarios. We conclude that an LLM equipped with domain-informed prompting techniques can effectively evaluate and generate safety-critical driving scenarios, reducing dependence on handcrafted metrics. We release our open-source code and scenarios at: https://github.com/TUM-AVS/From-Words-to-Collisions.

"Theory figures" are a staple of theoretical visualization research. Common shapes such as Cartesian planes and flowcharts can be used not only to explain conceptual contributions, but to think through and refine the contribution itself. Yet, theory figures tend to be limited to a set of standard shapes, limiting the creative and expressive potential of visualization theory. In this work, we explore how the shapes used in theory figures afford different understandings and explanations of their underlying phenomena. We speculate on the value of visualizing theories using more expressive configurations, such as icebergs, horseshoes, M\"obius strips, and BLT sandwiches. By reflecting on figure-making's generative role in the practice of theorizing, we conclude that theory is, in fact, shapes.

Large deployable mesh reflectors are essential for space applications, providing precise reflecting surfaces for high-gain antennas used in satellite communications, Earth observation, and deep-space missions. During on-orbit missions, active shape adjustment and attitude control are crucial for maintaining surface accuracy and proper orientation for these reflectors, ensuring optimal performance. Preventing resonance through thorough dynamic modeling and vibration analysis is vital to avoid structural damage and ensure stability and reliability. Existing dynamic modeling approaches, such as wave and finite element methods, often fail to accurately predict dynamic responses due to the limited capability of handling three-dimensional reflectors or the oversimplification of cable members of a reflector. This paper proposes the Cartesian spatial discretization method for dynamic modeling and vibration analysis of cable-network structures in large deployable mesh reflectors. This method defines cable member positions as a summation of internal and boundary-induced terms within a global Cartesian coordinate system. Numerical simulation on a two-dimensional cable-network structure and a center-feed mesh reflector demonstrates the superiority of the proposed method over traditional approaches, highlighting its accuracy and versatility, and establishing it as a robust tool for analyzing three-dimensional complex reflector configurations.

Recently, polar-based representation has shown promising properties in perceptual tasks. In addition to Cartesian-based approaches, which separate point clouds unevenly, representing point clouds as polar grids has been recognized as an alternative due to (1) its advantage in robust performance under different resolutions and (2) its superiority in streaming-based approaches. However, state-of-the-art polar-based detection methods inevitably suffer from the feature distortion problem because of the non-uniform division of polar representation, resulting in a non-negligible performance gap compared to Cartesian-based approaches. To tackle this issue, we present PARTNER, a novel 3D object detector in the polar coordinate. PARTNER alleviates the dilemma of feature distortion with global representation re-alignment and facilitates the regression by introducing instance-level geometric information into the detection head. Extensive experiments show overwhelming advantages in streaming-based detection and different resolutions. Furthermore, our method outperforms the previous polar-based works with remarkable margins of 3.68% and 9.15% on Waymo and ONCE validation set, thus achieving competitive results over the state-of-the-art methods.

Disentangling the factors of variation in data is a fundamental concept in machine learning and has been studied in various ways by different researchers, leading to a multitude of definitions. Despite the numerous empirical studies, more theoretical research is needed to fully understand the defining properties of disentanglement and how different definitions relate to each other. This paper presents a meta-analysis of existing definitions of disentanglement, using category theory as a unifying and rigorous framework. We propose that the concepts of the cartesian and monoidal products should serve as the core of disentanglement. With these core concepts, we show the similarities and crucial differences in dealing with (i) functions, (ii) equivariant maps, (iii) relations, and (iv) stochastic maps. Overall, our meta-analysis deepens our understanding of disentanglement and its various formulations and can help researchers navigate different definitions and choose the most appropriate one for their specific context.

We investigate causal computations taking sequences of inputs to sequences of outputs where the nth output depends on the first n inputs only. We model these in category theory via a construction taking a Cartesian category C to another category St(C) with a novel trace-like operation called "delayed trace", which misses yanking and dinaturality axioms of the usual trace. The delayed trace operation provides a feedback mechanism in St(C) with an implicit guardedness guarantee. When C is equipped with a Cartesian differential operator, we construct a differential operator for St(C) using an abstract version of backpropagation through time, a technique from machine learning based on unrolling of functions. This obtains a swath of properties for backpropagation through time, including a chain rule and Schwartz theorem. Our differential operator is also able to compute the derivative of a stateful network without requiring the network to be unrolled.

We give a conceptual treatment of the notion of joints, marginals, and independence in the setting of categorical probability. This is achieved by endowing the usual probability monads (like the Giry monad) with a monoidal and an opmonoidal structure, mutually compatible (i.e. a bimonoidal structure). If the underlying monoidal category is cartesian monoidal, a bimonoidal structure is given uniquely by a commutative strength. However, if the underlying monoidal category is not cartesian monoidal, a strength is not enough to guarantee all the desired properties of joints and marginals. A bimonoidal structure is then the correct requirement for the more general case. We explain the theory and the operational interpretation, with the help of the graphical calculus for monoidal categories. We give a definition of stochastic independence based on the bimonoidal structure, compatible with the intuition and with other approaches in the literature for cartesian monoidal categories. We then show as an example that the Kantorovich monad on the category of complete metric spaces is a bimonoidal monad for a non-cartesian monoidal structure.

LiDAR-based 3D detectors need large datasets for training, yet they struggle to generalize to novel domains. Domain Generalization (DG) aims to mitigate this by training detectors that are invariant to such domain shifts. Current DG approaches exclusively rely on global geometric features (point cloud Cartesian coordinates) as input features. Over-reliance on these global geometric features can, however, cause 3D detectors to prioritize object location and absolute position, resulting in poor cross-domain performance. To mitigate this, we propose to exploit explicit local point cloud structure for DG, in particular by encoding point cloud neighborhoods with Gaussian blobs, GBlobs. Our proposed formulation is highly efficient and requires no additional parameters. Without any bells and whistles, simply by integrating GBlobs in existing detectors, we beat the current state-of-the-art in challenging single-source DG benchmarks by over 21 mAP (Waymo->KITTI), 13 mAP (KITTI->Waymo), and 12 mAP (nuScenes->KITTI), without sacrificing in-domain performance. Additionally, GBlobs demonstrate exceptional performance in multi-source DG, surpassing the current state-of-the-art by 17, 12, and 5 mAP on Waymo, KITTI, and ONCE, respectively.

Learning-based controllers, such as diffusion policies and vision-language action models, often generate low-frequency or discontinuous robot state changes. Achieving smooth reference tracking requires a low-level controller that converts high-level targets commands into joint torques, enabling compliant behavior during contact interactions. We present CRISP, a lightweight C++ implementation of compliant Cartesian and joint-space controllers for the ROS2 control standard, designed for seamless integration with high-level learning-based policies as well as teleoperation. The controllers are compatible with any manipulator that exposes a joint-torque interface. Through our Python and Gymnasium interfaces, CRISP provides a unified pipeline for recording data from hardware and simulation and deploying high-level learning-based policies seamlessly, facilitating rapid experimentation. The system has been validated on hardware with the Franka Robotics FR3 and in simulation with the Kuka IIWA14 and Kinova Gen3. Designed for rapid integration, flexible deployment, and real-time performance, our implementation provides a unified pipeline for data collection and policy execution, lowering the barrier to applying learning-based methods on ROS2-compatible manipulators. Detailed documentation is available at the project website - https://utiasDSL.github.io/crisp_controllers.

Design of neural networks that incorporate symmetry is crucial for geometric deep learning. Central to this effort is the development of invariant and equivariant operations. This works presents a systematic method for constructing valid invariant and equivariant operations. It can handle inputs and outputs in the form of Cartesian tensors with different rank, as well as spherical tensors with different types. In addition, our method features a graphical representation utilizing the symmetric tensor network, which simplifies both the proofs and constructions related to invariant and equivariant functions. We also apply this approach to design the equivariant interaction message for the geometry graph neural network, and equivariant machine learning model to learn the constitutive law of materials.

Novel view synthesis has demonstrated impressive progress recently, with 3D Gaussian splatting (3DGS) offering efficient training time and photorealistic real-time rendering. However, reliance on Cartesian coordinates limits 3DGS's performance on distant objects, which is important for reconstructing unbounded outdoor environments. We found that, despite its ultimate simplicity, using homogeneous coordinates, a concept on the projective geometry, for the 3DGS pipeline remarkably improves the rendering accuracies of distant objects. We therefore propose Homogeneous Gaussian Splatting (HoGS) incorporating homogeneous coordinates into the 3DGS framework, providing a unified representation for enhancing near and distant objects. HoGS effectively manages both expansive spatial positions and scales particularly in outdoor unbounded environments by adopting projective geometry principles. Experiments show that HoGS significantly enhances accuracy in reconstructing distant objects while maintaining high-quality rendering of nearby objects, along with fast training speed and real-time rendering capability. Our implementations are available on our project page https://kh129.github.io/hogs/.

Optics and lenses are abstract categorical gadgets that model systems with bidirectional data flow. In this paper we observe that the denotational definition of optics - identifying two optics as equivalent by observing their behaviour from the outside - is not suitable for operational, software oriented approaches where optics are not merely observed, but built with their internal setups in mind. We identify operational differences between denotationally isomorphic categories of cartesian optics and lenses: their different composition rule and corresponding space-time tradeoffs, positioning them at two opposite ends of a spectrum. With these motivations we lift the existing categorical constructions and their relationships to the 2-categorical level, showing that the relevant operational concerns become visible. We define the 2-category 2-Optic(C) whose 2-cells explicitly track optics' internal configuration. We show that the 1-category Optic(C) arises by locally quotienting out the connected components of this 2-category. We show that the embedding of lenses into cartesian optics gets weakened from a functor to an oplax functor whose oplaxator now detects the different composition rule. We determine the difficulties in showing this functor forms a part of an adjunction in any of the standard 2-categories. We establish a conjecture that the well-known isomorphism between cartesian lenses and optics arises out of the lax 2-adjunction between their double-categorical counterparts. In addition to presenting new research, this paper is also meant to be an accessible introduction to the topic.

We enhance the calculus of string diagrams for monoidal categories with hierarchical features in order to capture closed monoidal (and cartesian closed) structure. Using this new syntax we formulate an automatic differentiation algorithm for (applied) simply typed lambda calculus in the style of [Pearlmutter and Siskind 2008] and we prove for the first time its soundness. To give an efficient yet principled implementation of the AD algorithm we define a sound and complete representation of hierarchical string diagrams as a class of hierarchical hypergraphs we call hypernets.

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.

We obtain the multiple-parameter quantum Cram\'er-Rao bound for estimating the transverse Cartesian components of the centroid and separation of two incoherent optical point sources using an imaging system with finite spatial bandwidth. Under quite general and realistic assumptions on the point-spread function of the imaging system, and for weak source strengths, we show that the Cram\'er-Rao bounds for the x and y components of the separation are independent of the values of those components, which may be well below the conventional Rayleigh resolution limit. We also propose two linear optics-based measurement methods that approach the quantum bound for the estimation of the Cartesian components of the separation once the centroid has been located. One of the methods is an interferometric scheme that approaches the quantum bound for sub-Rayleigh separations. The other method using fiber coupling can in principle attain the bound regardless of the distance between the two sources.

We introduce DocPolarBERT, a layout-aware BERT model for document understanding that eliminates the need for absolute 2D positional embeddings. We extend self-attention to take into account text block positions in relative polar coordinate system rather than the Cartesian one. Despite being pre-trained on a dataset more than six times smaller than the widely used IIT-CDIP corpus, DocPolarBERT achieves state-of-the-art results. These results demonstrate that a carefully designed attention mechanism can compensate for reduced pre-training data, offering an efficient and effective alternative for document understanding.

View-based methods have demonstrated promising performance in 3D shape understanding. However, they tend to make strong assumptions about the relations between views or learn the multi-view correlations indirectly, which limits the flexibility of exploring inter-view correlations and the effectiveness of target tasks. To overcome the above problems, this paper investigates flexible organization and explicit correlation learning for multiple views. In particular, we propose to incorporate different views of a 3D shape into a permutation-invariant set, referred to as View Set, which removes rigid relation assumptions and facilitates adequate information exchange and fusion among views. Based on that, we devise a nimble Transformer model, named VSFormer, to explicitly capture pairwise and higher-order correlations of all elements in the set. Meanwhile, we theoretically reveal a natural correspondence between the Cartesian product of a view set and the correlation matrix in the attention mechanism, which supports our model design. Comprehensive experiments suggest that VSFormer has better flexibility, efficient inference efficiency and superior performance. Notably, VSFormer reaches state-of-the-art results on various 3d recognition datasets, including ModelNet40, ScanObjectNN and RGBD. It also establishes new records on the SHREC'17 retrieval benchmark. The code and datasets are available at https://github.com/auniquesun/VSFormer.

The Reinforcement Learning (RL) building blocks, i.e. Q-functions and policy networks, usually take elements from the cartesian product of two domains as input. In particular, the input of the Q-function is both the state and the action, and in multi-task problems (Meta-RL) the policy can take a state and a context. Standard architectures tend to ignore these variables' underlying interpretations and simply concatenate their features into a single vector. In this work, we argue that this choice may lead to poor gradient estimation in actor-critic algorithms and high variance learning steps in Meta-RL algorithms. To consider the interaction between the input variables, we suggest using a Hypernetwork architecture where a primary network determines the weights of a conditional dynamic network. We show that this approach improves the gradient approximation and reduces the learning step variance, which both accelerates learning and improves the final performance. We demonstrate a consistent improvement across different locomotion tasks and different algorithms both in RL (TD3 and SAC) and in Meta-RL (MAML and PEARL).

One of the main challenges for arbitrary-shaped text detection is to design a good text instance representation that allows networks to learn diverse text geometry variances. Most of existing methods model text instances in image spatial domain via masks or contour point sequences in the Cartesian or the polar coordinate system. However, the mask representation might lead to expensive post-processing, while the point sequence one may have limited capability to model texts with highly-curved shapes. To tackle these problems, we model text instances in the Fourier domain and propose one novel Fourier Contour Embedding (FCE) method to represent arbitrary shaped text contours as compact signatures. We further construct FCENet with a backbone, feature pyramid networks (FPN) and a simple post-processing with the Inverse Fourier Transformation (IFT) and Non-Maximum Suppression (NMS). Different from previous methods, FCENet first predicts compact Fourier signatures of text instances, and then reconstructs text contours via IFT and NMS during test. Extensive experiments demonstrate that FCE is accurate and robust to fit contours of scene texts even with highly-curved shapes, and also validate the effectiveness and the good generalization of FCENet for arbitrary-shaped text detection. Furthermore, experimental results show that our FCENet is superior to the state-of-the-art (SOTA) methods on CTW1500 and Total-Text, especially on challenging highly-curved text subset.

This paper presents a new open-source high-fidelity dataset for Machine Learning (ML) containing 355 geometric variants of the Windsor body, to help the development and testing of ML surrogate models for external automotive aerodynamics. Each Computational Fluid Dynamics (CFD) simulation was run with a GPU-native high-fidelity Wall-Modeled Large-Eddy Simulations (WMLES) using a Cartesian immersed-boundary method using more than 280M cells to ensure the greatest possible accuracy. The dataset contains geometry variants that exhibits a wide range of flow characteristics that are representative of those observed on road-cars. The dataset itself contains the 3D time-averaged volume & boundary data as well as the geometry and force & moment coefficients. This paper discusses the validation of the underlying CFD methods as well as contents and structure of the dataset. To the authors knowledge, this represents the first, large-scale high-fidelity CFD dataset for the Windsor body with a permissive open-source license (CC-BY-SA).

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.

Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the symmetric geometry of crystal structures -- the invariance of translation, rotation, and periodicity. To incorporate the above symmetries, this paper proposes DiffCSP, a novel diffusion model to learn the structure distribution from stable crystals. To be specific, DiffCSP jointly generates the lattice and atom coordinates for each crystal by employing a periodic-E(3)-equivariant denoising model, to better model the crystal geometry. Notably, different from related equivariant generative approaches, DiffCSP leverages fractional coordinates other than Cartesian coordinates to represent crystals, remarkably promoting the diffusion and the generation process of atom positions. Extensive experiments verify that our DiffCSP significantly outperforms existing CSP methods, with a much lower computation cost in contrast to DFT-based methods. Moreover, the superiority of DiffCSP is also observed when it is extended for ab initio crystal generation.

Recent advances in tabular question answering (QA) with large language models are constrained in their coverage and only answer questions over a single table. However, real-world queries are complex in nature, often over multiple tables in a relational database or web page. Single table questions do not involve common table operations such as set operations, Cartesian products (joins), or nested queries. Furthermore, multi-table operations often result in a tabular output, which necessitates table generation capabilities of tabular QA models. To fill this gap, we propose a new task of answering questions over multiple tables. Our model, MultiTabQA, not only answers questions over multiple tables, but also generalizes to generate tabular answers. To enable effective training, we build a pre-training dataset comprising of 132,645 SQL queries and tabular answers. Further, we evaluate the generated tables by introducing table-specific metrics of varying strictness assessing various levels of granularity of the table structure. MultiTabQA outperforms state-of-the-art single table QA models adapted to a multi-table QA setting by finetuning on three datasets: Spider, Atis and GeoQuery.

In this paper, we propose a convolutional recurrent neural network for joint sound event localization and detection (SELD) of multiple overlapping sound events in three-dimensional (3D) space. The proposed network takes a sequence of consecutive spectrogram time-frames as input and maps it to two outputs in parallel. As the first output, the sound event detection (SED) is performed as a multi-label classification task on each time-frame producing temporal activity for all the sound event classes. As the second output, localization is performed by estimating the 3D Cartesian coordinates of the direction-of-arrival (DOA) for each sound event class using multi-output regression. The proposed method is able to associate multiple DOAs with respective sound event labels and further track this association with respect to time. The proposed method uses separately the phase and magnitude component of the spectrogram calculated on each audio channel as the feature, thereby avoiding any method- and array-specific feature extraction. The method is evaluated on five Ambisonic and two circular array format datasets with different overlapping sound events in anechoic, reverberant and real-life scenarios. The proposed method is compared with two SED, three DOA estimation, and one SELD baselines. The results show that the proposed method is generic and applicable to any array structures, robust to unseen DOA values, reverberation, and low SNR scenarios. The proposed method achieved a consistently higher recall of the estimated number of DOAs across datasets in comparison to the best baseline. Additionally, this recall was observed to be significantly better than the best baseline method for a higher number of overlapping sound events.

Higher-order probabilistic programming languages allow programmers to write sophisticated models in machine learning and statistics in a succinct and structured way, but step outside the standard measure-theoretic formalization of probability theory. Programs may use both higher-order functions and continuous distributions, or even define a probability distribution on functions. But standard probability theory does not handle higher-order functions well: the category of measurable spaces is not cartesian closed. Here we introduce quasi-Borel spaces. We show that these spaces: form a new formalization of probability theory replacing measurable spaces; form a cartesian closed category and so support higher-order functions; form a well-pointed category and so support good proof principles for equational reasoning; and support continuous probability distributions. We demonstrate the use of quasi-Borel spaces for higher-order functions and probability by: showing that a well-known construction of probability theory involving random functions gains a cleaner expression; and generalizing de Finetti's theorem, that is a crucial theorem in probability theory, to quasi-Borel spaces.

This paper presents AlphaSpace, a novel methodology designed to enhance the spatial reasoning capabilities of large language models (LLMs) for 3D Cartesian space navigation. AlphaSpace employs a semantics-based tokenization strategy, encoding height information through specialized semantic tokens, and integrates primarily symbolic synthetic reasoning data. This approach enables LLMs to accurately manipulate objects by positioning them at specific [x, y, z] coordinates. Experimental results demonstrate that AlphaSpace significantly outperforms existing models on manipulation subtasks, achieving a total accuracy of 66.67%, compared to 37.5% for GPT-4o and 29.17% for Claude 3.5 Sonnet.

We present a novel video generation framework that integrates 3-dimensional geometry and dynamic awareness. To achieve this, we augment 2D videos with 3D point trajectories and align them in pixel space. The resulting 3D-aware video dataset, PointVid, is then used to fine-tune a latent diffusion model, enabling it to track 2D objects with 3D Cartesian coordinates. Building on this, we regularize the shape and motion of objects in the video to eliminate undesired artifacts, \eg, nonphysical deformation. Consequently, we enhance the quality of generated RGB videos and alleviate common issues like object morphing, which are prevalent in current video models due to a lack of shape awareness. With our 3D augmentation and regularization, our model is capable of handling contact-rich scenarios such as task-oriented videos. These videos involve complex interactions of solids, where 3D information is essential for perceiving deformation and contact. Furthermore, our model improves the overall quality of video generation by promoting the 3D consistency of moving objects and reducing abrupt changes in shape and motion.

Several first order stochastic optimization methods commonly used in the Euclidean domain such as stochastic gradient descent (SGD), accelerated gradient descent or variance reduced methods have already been adapted to certain Riemannian settings. However, some of the most popular of these optimization tools - namely Adam , Adagrad and the more recent Amsgrad - remain to be generalized to Riemannian manifolds. We discuss the difficulty of generalizing such adaptive schemes to the most agnostic Riemannian setting, and then provide algorithms and convergence proofs for geodesically convex objectives in the particular case of a product of Riemannian manifolds, in which adaptivity is implemented across manifolds in the cartesian product. Our generalization is tight in the sense that choosing the Euclidean space as Riemannian manifold yields the same algorithms and regret bounds as those that were already known for the standard algorithms. Experimentally, we show faster convergence and to a lower train loss value for Riemannian adaptive methods over their corresponding baselines on the realistic task of embedding the WordNet taxonomy in the Poincare ball.

Robust Document Layout Analysis (DLA) is critical for the automated processing and understanding of historical documents with complex page organizations. This paper benchmarks five state-of-the-art object detection architectures on three annotated datasets representing a spectrum of codicological complexity: The e-NDP, a corpus of Parisian medieval registers (1326-1504); CATMuS, a diverse multiclass dataset derived from various medieval and modern sources (ca.12th-17th centuries) and HORAE, a corpus of decorated books of hours (ca.13th-16th centuries). We evaluate two Transformer-based models (Co-DETR, Grounding DINO) against three YOLO variants (AABB, OBB, and YOLO-World). Our findings reveal significant performance variations dependent on model architecture, data set characteristics, and bounding box representation. In the e-NDP dataset, Co-DETR achieves state-of-the-art results (0.752 [email protected]:.95), closely followed by YOLOv11X-OBB (0.721). Conversely, on the more complex CATMuS and HORAE datasets, the CNN-based YOLOv11x-OBB significantly outperforms all other models (0.564 and 0.568, respectively). This study unequivocally demonstrates that using Oriented Bounding Boxes (OBB) is not a minor refinement but a fundamental requirement for accurately modeling the non-Cartesian nature of historical manuscripts. We conclude that a key trade-off exists between the global context awareness of Transformers, ideal for structured layouts, and the superior generalization of CNN-OBB models for visually diverse and complex documents.

The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism and estimating the rate of thermally activated events within the harmonic approximation of transition state theory. When combined directly with electronic structure calculations, the number of energy and atomic force evaluations needed for convergence is a primary issue. Here, we describe an efficient implementation of Gaussian process regression (GPR) acceleration of the minimum mode following method where a dimer is used to estimate the lowest eigenmode of the Hessian. A surrogate energy surface is constructed and updated after each electronic structure calculation. The method is applied to a test set of 500 molecular reactions previously generated by Hermez and coworkers [J. Chem. Theory Comput. 18, 6974 (2022)]. An order of magnitude reduction in the number of electronic structure calculations needed to reach the saddle point configurations is obtained by using the GPR compared to the dimer method. Despite the wide range in stiffness of the molecular degrees of freedom, the calculations are carried out using Cartesian coordinates and are found to require similar number of electronic structure calculations as an elaborate internal coordinate method implemented in the Sella software package. The present implementation of the GPR surrogate model in C++ is efficient enough for the wall time of the saddle point searches to be reduced in 3 out of 4 cases even though the calculations are carried out at a low Hartree-Fock level.

We introduce a generalized attention mechanism for spherical domains, enabling Transformer architectures to natively process data defined on the two-dimensional sphere - a critical need in fields such as atmospheric physics, cosmology, and robotics, where preserving spherical symmetries and topology is essential for physical accuracy. By integrating numerical quadrature weights into the attention mechanism, we obtain a geometrically faithful spherical attention that is approximately rotationally equivariant, providing strong inductive biases and leading to better performance than Cartesian approaches. To further enhance both scalability and model performance, we propose neighborhood attention on the sphere, which confines interactions to geodesic neighborhoods. This approach reduces computational complexity and introduces the additional inductive bias for locality, while retaining the symmetry properties of our method. We provide optimized CUDA kernels and memory-efficient implementations to ensure practical applicability. The method is validated on three diverse tasks: simulating shallow water equations on the rotating sphere, spherical image segmentation, and spherical depth estimation. Across all tasks, our spherical Transformers consistently outperform their planar counterparts, highlighting the advantage of geometric priors for learning on spherical domains.

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.

Context. Radiation plays a significant role in solar and astrophysical environments as it may constitute a sizeable fraction of the energy density, momentum flux, and the total pressure. Modelling the dynamic interaction between radiation and magnetized plasmas in such environments is an intricate and computationally costly task. Aims. The goal of this work is to demonstrate the capabilities of the open-source parallel, block-adaptive computational framework MPI-AMRVAC, in solving equations of radiation-magnetohydrodynamics (RMHD), and to present benchmark test cases relevant for radiation-dominated magnetized plasmas. Methods. The existing magnetohydrodynamics (MHD) and flux-limited diffusion (FLD) radiative-hydrodynamics physics modules are combined to solve the equations of radiation-magnetohydrodynamics (RMHD) on block-adaptive finite volume Cartesian meshes in any dimensionality. Results. We introduce and validate several benchmark test cases such as steady radiative MHD shocks, radiation-damped linear MHD waves, radiation-modified Riemann problems and a multi-dimensional radiative magnetoconvection case. We recall the basic governing Rankine-Hugoniot relations for shocks and the dispersion relation for linear MHD waves in the presence of optically thick radiation fields where the diffusion limit is reached. The RMHD system allows for 8 linear wave types, where the classical 7-wave MHD picture (entropy and three wave pairs for slow, Alfven and fast) is augmented with a radiative diffusion mode. Conclusions. The MPI-AMRVAC code now has the capability to perform multidimensional RMHD simulations with mesh adaptation making it well-suited for larger scientific applications to study magnetized matter-radiation interactions in solar and stellar interiors and atmospheres.

Shape optimization is essential in aerospace vehicle design, including reentry systems, and propulsion system components, as it directly influences aerodynamic efficiency, structural integrity, and overall mission success. Rapid and accurate prediction of external and internal flows accelerates design iterations. To this end, we develop a new variant of DeepONet, called Fusion-DeepONet as a fast surrogate model for geometry-dependent hypersonic and supersonic flow fields. We evaluated Fusion-DeepONet in learning two external hypersonic flows and a supersonic shape-dependent internal flow problem. First, we compare the performance of Fusion-DeepONet with state-of-the-art neural operators to learn inviscid hypersonic flow around semi-elliptic blunt bodies for two grid types: uniform Cartesian and irregular grids. Fusion-DeepONet provides comparable accuracy to parameter-conditioned U-Net on uniform grids while outperforming MeshGraphNet and Vanilla-DeepONet on irregular grids. Fusion-DeepONet requires significantly fewer trainable parameters than U-Net, MeshGraphNet, and FNO. For the second hypersonic problem, we set up Fusion-DeepONet to map from geometry and free stream Mach number to the temperature field around a reentry capsule traveling at hypersonic speed. This fast surrogate is then improved to predict the spatial derivative of the temperature, resulting in an accurate prediction of heat flux at the surfaces of the capsule. To enhance the accuracy of spatial derivative prediction, we introduce a derivative-enhanced loss term with the least computation overhead. For the third problem, we show that Fusion-DeepONet outperforms MeshGraphNet in learning geometry-dependent supersonic flow in a converging-diverging nozzle configuration. For all the problems, we used high-fidelity simulations with a high-order entropy-stable DGSEM solver to generate training datasets with limited samples.

In the realm of machine learning, traditional model development and automated approaches like AutoML typically rely on layers of abstraction, such as tree-based or Cartesian genetic programming. Our study introduces "Guided Evolution" (GE), a novel framework that diverges from these methods by utilizing Large Language Models (LLMs) to directly modify code. GE leverages LLMs for a more intelligent, supervised evolutionary process, guiding mutations and crossovers. Our unique "Evolution of Thought" (EoT) technique further enhances GE by enabling LLMs to reflect on and learn from the outcomes of previous mutations. This results in a self-sustaining feedback loop that augments decision-making in model evolution. GE maintains genetic diversity, crucial for evolutionary algorithms, by leveraging LLMs' capability to generate diverse responses from expertly crafted prompts and modulate model temperature. This not only accelerates the evolution process but also injects expert like creativity and insight into the process. Our application of GE in evolving the ExquisiteNetV2 model demonstrates its efficacy: the LLM-driven GE autonomously produced variants with improved accuracy, increasing from 92.52% to 93.34%, without compromising model compactness. This underscores the potential of LLMs to accelerate the traditional model design pipeline, enabling models to autonomously evolve and enhance their own designs.

Face parsing aims to predict pixel-wise labels for facial components of a target face in an image. Existing approaches usually crop the target face from the input image with respect to a bounding box calculated during pre-processing, and thus can only parse inner facial Regions of Interest~(RoIs). Peripheral regions like hair are ignored and nearby faces that are partially included in the bounding box can cause distractions. Moreover, these methods are only trained and evaluated on near-frontal portrait images and thus their performance for in-the-wild cases has been unexplored. To address these issues, this paper makes three contributions. First, we introduce iBugMask dataset for face parsing in the wild, which consists of 21,866 training images and 1,000 testing images. The training images are obtained by augmenting an existing dataset with large face poses. The testing images are manually annotated with 11 facial regions and there are large variations in sizes, poses, expressions and background. Second, we propose RoI Tanh-polar transform that warps the whole image to a Tanh-polar representation with a fixed ratio between the face area and the context, guided by the target bounding box. The new representation contains all information in the original image, and allows for rotation equivariance in the convolutional neural networks~(CNNs). Third, we propose a hybrid residual representation learning block, coined HybridBlock, that contains convolutional layers in both the Tanh-polar space and the Tanh-Cartesian space, allowing for receptive fields of different shapes in CNNs. Through extensive experiments, we show that the proposed method improves the state-of-the-art for face parsing in the wild and does not require facial landmarks for alignment.

This paper proposes a novel pretext task to address the self-supervised video representation learning problem. Specifically, given an unlabeled video clip, we compute a series of spatio-temporal statistical summaries, such as the spatial location and dominant direction of the largest motion, the spatial location and dominant color of the largest color diversity along the temporal axis, etc. Then a neural network is built and trained to yield the statistical summaries given the video frames as inputs. In order to alleviate the learning difficulty, we employ several spatial partitioning patterns to encode rough spatial locations instead of exact spatial Cartesian coordinates. Our approach is inspired by the observation that human visual system is sensitive to rapidly changing contents in the visual field, and only needs impressions about rough spatial locations to understand the visual contents. To validate the effectiveness of the proposed approach, we conduct extensive experiments with four 3D backbone networks, i.e., C3D, 3D-ResNet, R(2+1)D and S3D-G. The results show that our approach outperforms the existing approaches across these backbone networks on four downstream video analysis tasks including action recognition, video retrieval, dynamic scene recognition, and action similarity labeling. The source code is publicly available at: https://github.com/laura-wang/video_repres_sts.

The reverse derivative is a fundamental operation in machine learning and automatic differentiation. This paper gives a direct axiomatization of a category with a reverse derivative operation, in a similar style to that given by Cartesian differential categories for a forward derivative. Intriguingly, a category with a reverse derivative also has a forward derivative, but the converse is not true. In fact, we show explicitly what a forward derivative is missing: a reverse derivative is equivalent to a forward derivative with a dagger structure on its subcategory of linear maps. Furthermore, we show that these linear maps form an additively enriched category with dagger biproducts.

The total variation (TV)-seminorm is considered for piecewise polynomial, globally discontinuous (DG) and continuous (CG) finite element functions on simplicial meshes. A novel, discrete variant (DTV) based on a nodal quadrature formula is defined. DTV has favorable properties, compared to the original TV-seminorm for finite element functions. These include a convenient dual representation in terms of the supremum over the space of Raviart--Thomas finite element functions, subject to a set of simple constraints. It can therefore be shown that a variety of algorithms for classical image reconstruction problems, including TV-L^2 and TV-L^1, can be implemented in low and higher-order finite element spaces with the same efficiency as their counterparts originally developed for images on Cartesian grids.