Daily Papers

We investigate the problem of training generative models on a very sparse collection of 3D models. We use geometrically motivated energies to augment and thus boost a sparse collection of example (training) models. We analyze the Hessian of the as-rigid-as-possible (ARAP) energy to sample from and project to the underlying (local) shape space, and use the augmented dataset to train a variational autoencoder (VAE). We iterate the process of building latent spaces of VAE and augmenting the associated dataset, to progressively reveal a richer and more expressive generative space for creating geometrically and semantically valid samples. Our framework allows us to train generative 3D models even with a small set of good quality 3D models, which are typically hard to curate. We extensively evaluate our method against a set of strong baselines, provide ablation studies and demonstrate application towards establishing shape correspondences. We present multiple examples of interesting and meaningful shape variations even when starting from as few as 3-10 training shapes.

Energy-based predictive world models provide a powerful approach for multi-step visual planning by reasoning over latent energy landscapes rather than generating pixels. However, existing approaches face two major challenges: (i) their latent representations are typically learned in Euclidean space, neglecting the underlying geometric and hierarchical structure among states, and (ii) they struggle with long-horizon prediction, which leads to rapid degradation across extended rollouts. To address these challenges, we introduce GeoWorld, a geometric world model that preserves geometric structure and hierarchical relations through a Hyperbolic JEPA, which maps latent representations from Euclidean space onto hyperbolic manifolds. We further introduce Geometric Reinforcement Learning for energy-based optimization, enabling stable multi-step planning in hyperbolic latent space. Extensive experiments on CrossTask and COIN demonstrate around 3% SR improvement in 3-step planning and 2% SR improvement in 4-step planning compared to the state-of-the-art V-JEPA 2. Project website: https://steve-zeyu-zhang.github.io/GeoWorld.

Deep sequence models are said to store atomic facts predominantly in the form of associative memory: a brute-force lookup of co-occurring entities. We identify a dramatically different form of storage of atomic facts that we term as geometric memory. Here, the model has synthesized embeddings encoding novel global relationships between all entities, including ones that do not co-occur in training. Such storage is powerful: for instance, we show how it transforms a hard reasoning task involving an ell-fold composition into an easy-to-learn 1-step navigation task. From this phenomenon, we extract fundamental aspects of neural embedding geometries that are hard to explain. We argue that the rise of such a geometry, as against a lookup of local associations, cannot be straightforwardly attributed to typical supervisory, architectural, or optimizational pressures. Counterintuitively, a geometry is learned even when it is more complex than the brute-force lookup. Then, by analyzing a connection to Node2Vec, we demonstrate how the geometry stems from a spectral bias that -- in contrast to prevailing theories -- indeed arises naturally despite the lack of various pressures. This analysis also points out to practitioners a visible headroom to make Transformer memory more strongly geometric. We hope the geometric view of parametric memory encourages revisiting the default intuitions that guide researchers in areas like knowledge acquisition, capacity, discovery, and unlearning.

We present a class of novel optimisers for training neural networks that makes use of the Riemannian metric naturally induced when the loss landscape is embedded in higher-dimensional space. This is the same metric that underlies common visualisations of loss landscapes. By taking this geometric perspective literally and using the induced metric, we develop a new optimiser and compare it to existing methods, namely: SGD, Adam, AdamW, and Muon, across a range of tasks and architectures. Empirically, we conclude that this new class of optimisers is highly effective in low dimensional examples, and provides slight improvement over state-of-the-art methods for training neural networks. These new optimisers have theoretically desirable properties. In particular, the effective learning rate is automatically decreased in regions of high curvature acting as a smoothed out form of gradient clipping. Similarly, one variant of these optimisers can also be viewed as inducing an effective scheduled learning rate and decoupled weight decay is the natural choice from our geometric perspective. The basic method can be used to modify any existing preconditioning method. The new optimiser has a computational complexity comparable to that of Adam.

The expressive power of Graph Neural Networks (GNNs) has been studied extensively through the Weisfeiler-Leman (WL) graph isomorphism test. However, standard GNNs and the WL framework are inapplicable for geometric graphs embedded in Euclidean space, such as biomolecules, materials, and other physical systems. In this work, we propose a geometric version of the WL test (GWL) for discriminating geometric graphs while respecting the underlying physical symmetries: permutations, rotation, reflection, and translation. We use GWL to characterise the expressive power of geometric GNNs that are invariant or equivariant to physical symmetries in terms of distinguishing geometric graphs. GWL unpacks how key design choices influence geometric GNN expressivity: (1) Invariant layers have limited expressivity as they cannot distinguish one-hop identical geometric graphs; (2) Equivariant layers distinguish a larger class of graphs by propagating geometric information beyond local neighbourhoods; (3) Higher order tensors and scalarisation enable maximally powerful geometric GNNs; and (4) GWL's discrimination-based perspective is equivalent to universal approximation. Synthetic experiments supplementing our results are available at https://github.com/chaitjo/geometric-gnn-dojo

In machine learning, there is a long history of trying to build neural networks that can learn from fewer example data by baking in strong geometric priors. However, it is not always clear a priori what geometric constraints are appropriate for a given task. Here, we explore the possibility that one can uncover useful geometric inductive biases by studying how training molds the Riemannian geometry induced by unconstrained neural network feature maps. We first show that at infinite width, neural networks with random parameters induce highly symmetric metrics on input space. This symmetry is broken by feature learning: networks trained to perform classification tasks learn to magnify local areas along decision boundaries. This holds in deep networks trained on high-dimensional image classification tasks, and even in self-supervised representation learning. These results begin to elucidate how training shapes the geometry induced by unconstrained neural network feature maps, laying the groundwork for an understanding of this richly nonlinear form of feature learning.

Much of the success of deep learning is drawn from building architectures that properly respect underlying symmetry and structure in the data on which they operate - a set of considerations that have been united under the banner of geometric deep learning. Often problems in the physical sciences deal with relatively small sets of points in two- or three-dimensional space wherein translation, rotation, and permutation equivariance are important or even vital for models to be useful in practice. In this work, we present rotation- and permutation-equivariant architectures for deep learning on these small point clouds, composed of a set of products of terms from the geometric algebra and reductions over those products using an attention mechanism. The geometric algebra provides valuable mathematical structure by which to combine vector, scalar, and other types of geometric inputs in a systematic way to account for rotation invariance or covariance, while attention yields a powerful way to impose permutation equivariance. We demonstrate the usefulness of these architectures by training models to solve sample problems relevant to physics, chemistry, and biology.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

LLMs have demonstrated strong mathematical reasoning abilities by leveraging reinforcement learning with long chain-of-thought, yet they continue to struggle with theorem proving due to the lack of clear supervision signals when solely using natural language. Dedicated domain-specific languages like Lean provide clear supervision via formal verification of proofs, enabling effective training through reinforcement learning. In this work, we propose Seed-Prover, a lemma-style whole-proof reasoning model. Seed-Prover can iteratively refine its proof based on Lean feedback, proved lemmas, and self-summarization. To solve IMO-level contest problems, we design three test-time inference strategies that enable both deep and broad reasoning. Seed-Prover proves 78.1% of formalized past IMO problems, saturates MiniF2F, and achieves over 50\% on PutnamBench, outperforming the previous state-of-the-art by a large margin. To address the lack of geometry support in Lean, we introduce a geometry reasoning engine Seed-Geometry, which outperforms previous formal geometry engines. We use these two systems to participate in IMO 2025 and fully prove 5 out of 6 problems. This work represents a significant advancement in automated mathematical reasoning, demonstrating the effectiveness of formal verification with long chain-of-thought reasoning.

Neural networks are a powerful class of nonlinear functions that can be trained end-to-end on various applications. While the over-parametrization nature in many neural networks renders the ability to fit complex functions and the strong representation power to handle challenging tasks, it also leads to highly correlated neurons that can hurt the generalization ability and incur unnecessary computation cost. As a result, how to regularize the network to avoid undesired representation redundancy becomes an important issue. To this end, we draw inspiration from a well-known problem in physics -- Thomson problem, where one seeks to find a state that distributes N electrons on a unit sphere as evenly as possible with minimum potential energy. In light of this intuition, we reduce the redundancy regularization problem to generic energy minimization, and propose a minimum hyperspherical energy (MHE) objective as generic regularization for neural networks. We also propose a few novel variants of MHE, and provide some insights from a theoretical point of view. Finally, we apply neural networks with MHE regularization to several challenging tasks. Extensive experiments demonstrate the effectiveness of our intuition, by showing the superior performance with MHE regularization.

Recent years have seen a surprising connection between the physics of scattering amplitudes and a class of mathematical objects--the positive Grassmannian, positive loop Grassmannians, tree and loop Amplituhedra--which have been loosely referred to as "positive geometries". The connection between the geometry and physics is provided by a unique differential form canonically determined by the property of having logarithmic singularities (only) on all the boundaries of the space, with residues on each boundary given by the canonical form on that boundary. In this paper we initiate an exploration of "positive geometries" and "canonical forms" as objects of study in their own right in a more general mathematical setting. We give a precise definition of positive geometries and canonical forms, introduce general methods for finding forms for more complicated positive geometries from simpler ones, and present numerous examples of positive geometries in projective spaces, Grassmannians, and toric, cluster and flag varieties. We also illustrate a number of strategies for computing canonical forms which yield interesting representations for the forms associated with wide classes of positive geometries, ranging from the simplest Amplituhedra to new expressions for the volume of arbitrary convex polytopes.

Plane Geometry Diagram Synthesis has been a crucial task in computer graphics, with applications ranging from educational tools to AI-driven mathematical reasoning. Traditionally, we rely on manual tools (e.g., Matplotlib and GeoGebra) to generate precise diagrams, but this usually requires huge, complicated calculations. Recently, researchers start to work on model-based methods (e.g., Stable Diffusion and GPT5) to automatically generate diagrams, saving operational cost but usually suffering from limited realism and insufficient accuracy. In this paper, we propose a novel framework GeoSDF, to automatically generate diagrams efficiently and accurately with Signed Distance Field (SDF). Specifically, we first represent geometric elements (e.g., points, segments, and circles) in the SDF, then construct a series of constraint functions to represent geometric relationships. Next, we optimize those constructed constraint functions to get an optimized field of both elements and constraints. Finally, by rendering the optimized field, we can obtain the synthesized diagram. In our GeoSDF, we define a symbolic language to represent geometric elements and constraints, and our synthesized geometry diagrams can be self-verified in the SDF, ensuring both mathematical accuracy and visual plausibility. In experiments, through both qualitative and quantitative analysis, GeoSDF synthesized both normal high-school level and IMO-level geometry diagrams. We achieve 88.67\% synthesis accuracy by human evaluation in the IMO problem set. Furthermore, we obtain a very high accuracy of solving geometry problems (over 95\% while the current SOTA accuracy is around 75%) by leveraging our self-verification property. All of these demonstrate the advantage of GeoSDF, paving the way for more sophisticated, accurate, and flexible generation of geometric diagrams for a wide array of applications.

Offline goal-conditioned reinforcement learning (GCRL) learns goal-conditioned policies from static pre-collected datasets. However, accurate value estimation remains a challenge due to the limited coverage of the state-action space. Recent physics-informed approaches have sought to address this by imposing physical and geometric constraints on the value function through regularization defined over first-order partial differential equations (PDEs), such as the Eikonal equation. However, these formulations can often be ill-posed in complex, high-dimensional environments. In this work, we propose a physics-informed regularization derived from the viscosity solution of the Hamilton-Jacobi-Bellman (HJB) equation. By providing a physics-based inductive bias, our approach grounds the learning process in optimal control theory, explicitly regularizing and bounding updates during value iterations. Furthermore, we leverage the Feynman-Kac theorem to recast the PDE solution as an expectation, enabling a tractable Monte Carlo estimation of the objective that avoids numerical instability in higher-order gradients. Experiments demonstrate that our method improves geometric consistency, making it broadly applicable to navigation and high-dimensional, complex manipulation tasks. Open-source codes are available at https://github.com/HrishikeshVish/phys-fk-value-GCRL.

We present a computational framework that transforms single images into 3D physical objects. The visual geometry of a physical object in an image is determined by three orthogonal attributes: mechanical properties, external forces, and rest-shape geometry. Existing single-view 3D reconstruction methods often overlook this underlying composition, presuming rigidity or neglecting external forces. Consequently, the reconstructed objects fail to withstand real-world physical forces, resulting in instability or undesirable deformation -- diverging from their intended designs as depicted in the image. Our optimization framework addresses this by embedding physical compatibility into the reconstruction process. We explicitly decompose the three physical attributes and link them through static equilibrium, which serves as a hard constraint, ensuring that the optimized physical shapes exhibit desired physical behaviors. Evaluations on a dataset collected from Objaverse demonstrate that our framework consistently enhances the physical realism of 3D models over existing methods. The utility of our framework extends to practical applications in dynamic simulations and 3D printing, where adherence to physical compatibility is paramount.

In this paper we show that visual diffusion models can serve as effective geometric solvers: they can directly reason about geometric problems by working in pixel space. We first demonstrate this on the Inscribed Square Problem, a long-standing problem in geometry that asks whether every Jordan curve contains four points forming a square. We then extend the approach to two other well-known hard geometric problems: the Steiner Tree Problem and the Simple Polygon Problem. Our method treats each problem instance as an image and trains a standard visual diffusion model that transforms Gaussian noise into an image representing a valid approximate solution that closely matches the exact one. The model learns to transform noisy geometric structures into correct configurations, effectively recasting geometric reasoning as image generation. Unlike prior work that necessitates specialized architectures and domain-specific adaptations when applying diffusion to parametric geometric representations, we employ a standard visual diffusion model that operates on the visual representation of the problem. This simplicity highlights a surprising bridge between generative modeling and geometric problem solving. Beyond the specific problems studied here, our results point toward a broader paradigm: operating in image space provides a general and practical framework for approximating notoriously hard problems, and opens the door to tackling a far wider class of challenging geometric tasks.

While recent 3D generative models can produce high-quality texture images, they often fail to capture human preferences or meet task-specific requirements. Moreover, a core challenge in the 3D texture generation domain is that most existing approaches rely on repeated calls to 2D text-to-image generative models, which lack an inherent understanding of the 3D structure of the input 3D mesh object. To alleviate these issues, we propose an end-to-end differentiable, reinforcement-learning-free framework that embeds human feedback, expressed as differentiable reward functions, directly into the 3D texture synthesis pipeline. By back-propagating preference signals through both geometric and appearance modules of the proposed framework, our method generates textures that respect the 3D geometry structure and align with desired criteria. To demonstrate its versatility, we introduce three novel geometry-aware reward functions, which offer a more controllable and interpretable pathway for creating high-quality 3D content from natural language. By conducting qualitative, quantitative, and user-preference evaluations against state-of-the-art methods, we demonstrate that our proposed strategy consistently outperforms existing approaches. We will make our implementation code publicly available upon acceptance of the paper.

Mathematics olympiads are prestigious competitions, with problem proposing and solving highly honored. Building artificial intelligence that proposes and solves olympiads presents an unresolved challenge in automated theorem discovery and proving, especially in geometry for its combination of numerical and spatial elements. We introduce TongGeometry, a Euclidean geometry system supporting tree-search-based guided problem proposing and solving. The efficient geometry system establishes the most extensive repository of geometry theorems to date: within the same computational budget as the existing state-of-the-art, TongGeometry discovers 6.7 billion geometry theorems requiring auxiliary constructions, including 4.1 billion exhibiting geometric symmetry. Among them, 10 theorems were proposed to regional mathematical olympiads with 3 of TongGeometry's proposals selected in real competitions, earning spots in a national team qualifying exam or a top civil olympiad in China and the US. Guided by fine-tuned large language models, TongGeometry solved all International Mathematical Olympiad geometry in IMO-AG-30, outperforming gold medalists for the first time. It also surpasses the existing state-of-the-art across a broader spectrum of olympiad-level problems. The full capabilities of the system can be utilized on a consumer-grade machine, making the model more accessible and fostering widespread democratization of its use. By analogy, unlike existing systems that merely solve problems like students, TongGeometry acts like a geometry coach, discovering, presenting, and proving theorems.

Geometry problem solving is a well-recognized testbed for evaluating the high-level multi-modal reasoning capability of deep models. In most existing works, two main geometry problems: calculation and proving, are usually treated as two specific tasks, hindering a deep model to unify its reasoning capability on multiple math tasks. However, in essence, these two tasks have similar problem representations and overlapped math knowledge which can improve the understanding and reasoning ability of a deep model on both two tasks. Therefore, we construct a large-scale Unified Geometry problem benchmark, UniGeo, which contains 4,998 calculation problems and 9,543 proving problems. Each proving problem is annotated with a multi-step proof with reasons and mathematical expressions. The proof can be easily reformulated as a proving sequence that shares the same formats with the annotated program sequence for calculation problems. Naturally, we also present a unified multi-task Geometric Transformer framework, Geoformer, to tackle calculation and proving problems simultaneously in the form of sequence generation, which finally shows the reasoning ability can be improved on both two tasks by unifying formulation. Furthermore, we propose a Mathematical Expression Pretraining (MEP) method that aims to predict the mathematical expressions in the problem solution, thus improving the Geoformer model. Experiments on the UniGeo demonstrate that our proposed Geoformer obtains state-of-the-art performance by outperforming task-specific model NGS with over 5.6% and 3.2% accuracies on calculation and proving problems, respectively.

We introduce iterative reasoning through energy diffusion (IRED), a novel framework for learning to reason for a variety of tasks by formulating reasoning and decision-making problems with energy-based optimization. IRED learns energy functions to represent the constraints between input conditions and desired outputs. After training, IRED adapts the number of optimization steps during inference based on problem difficulty, enabling it to solve problems outside its training distribution -- such as more complex Sudoku puzzles, matrix completion with large value magnitudes, and pathfinding in larger graphs. Key to our method's success is two novel techniques: learning a sequence of annealed energy landscapes for easier inference and a combination of score function and energy landscape supervision for faster and more stable training. Our experiments show that IRED outperforms existing methods in continuous-space reasoning, discrete-space reasoning, and planning tasks, particularly in more challenging scenarios. Code and visualizations at https://energy-based-model.github.io/ired/

Training large-scale neural networks requires solving nonconvex optimization where the choice of optimizer fundamentally determines both convergence behavior and computational efficiency. While adaptive methods like Adam have long dominated practice, the recently proposed Muon optimizer achieves superior performance through orthogonalized momentum updates that enforce isotropic geometry with uniform singular values. However, this strict isotropy discards potentially valuable curvature information encoded in gradient spectra, motivating optimization methods that balance geometric structure with adaptivity. We introduce FISMO (Fisher-Structured Momentum-Orthogonalized) optimizer, which generalizes isotropic updates to incorporate anisotropic curvature information through Fisher information geometry. By reformulating the optimizer update as a trust-region problem constrained by a Kronecker-factored Fisher metric, FISMO achieves structured preconditioning that adapts to local loss landscape geometry while maintaining computational tractability. We establish convergence guarantees for FISMO in stochastic nonconvex settings, proving an O(1/T) rate for the expected squared gradient norm with explicit characterization of variance reduction through mini-batching. Empirical evaluation on image classification and language modeling benchmarks demonstrates that FISMO achieves superior training efficiency and final performance compared to established baselines.

Motivated by applications in chemistry and other sciences, we study the expressive power of message-passing neural networks for geometric graphs, whose node features correspond to 3-dimensional positions. Recent work has shown that such models can separate generic pairs of non-isomorphic geometric graphs, though they may fail to separate some rare and complicated instances. However, these results assume a fully connected graph, where each node possesses complete knowledge of all other nodes. In contrast, often, in application, every node only possesses knowledge of a small number of nearest neighbors. This paper shows that generic pairs of non-isomorphic geometric graphs can be separated by message-passing networks with rotation equivariant features as long as the underlying graph is connected. When only invariant intermediate features are allowed, generic separation is guaranteed for generically globally rigid graphs. We introduce a simple architecture, EGENNET, which achieves our theoretical guarantees and compares favorably with alternative architecture on synthetic and chemical benchmarks. Our code is available at https://github.com/yonatansverdlov/E-GenNet.

Geometry problems are a crucial testbed for AI reasoning capabilities. Most existing geometry solving systems cannot express problems within a unified framework, thus are difficult to integrate with other mathematical fields. Besides, since most geometric proofs rely on intuitive diagrams, verifying geometry problems is particularly challenging. To address these gaps, we introduce LeanGeo, a unified formal system for formalizing and solving competition-level geometry problems within the Lean 4 theorem prover. LeanGeo features a comprehensive library of high-level geometric theorems with Lean's foundational logic, enabling rigorous proof verification and seamless integration with Mathlib. We also present LeanGeo-Bench, a formal geometry benchmark in LeanGeo, comprising problems from the International Mathematical Olympiad (IMO) and other advanced sources. Our evaluation demonstrates the capabilities and limitations of state-of-the-art Large Language Models on this benchmark, highlighting the need for further advancements in automated geometric reasoning. We open source the theorem library and the benchmark of LeanGeo at https://github.com/project-numina/LeanGeo/tree/master.

Large language model (LLM) agents exhibit strong mathematical problem-solving abilities and can even solve International Mathematical Olympiad (IMO) level problems with the assistance of formal proof systems. However, due to weak heuristics for auxiliary constructions, AI for geometry problem solving remains dominated by expert models such as AlphaGeometry 2, which rely heavily on large-scale data synthesis and search for both training and evaluation. In this work, we make the first attempt to build a medalist-level LLM agent for geometry and present InternGeometry. InternGeometry overcomes the heuristic limitations in geometry by iteratively proposing propositions and auxiliary constructions, verifying them with a symbolic engine, and reflecting on the engine's feedback to guide subsequent proposals. A dynamic memory mechanism enables InternGeometry to conduct more than two hundred interactions with the symbolic engine per problem. To further accelerate learning, we introduce Complexity-Boosting Reinforcement Learning (CBRL), which gradually increases the complexity of synthesized problems across training stages. Built on InternThinker-32B, InternGeometry solves 44 of 50 IMO geometry problems (2000-2024), exceeding the average gold medalist score (40.9), using only 13K training examples, just 0.004% of the data used by AlphaGeometry 2, demonstrating the potential of LLM agents on expert-level geometry tasks. InternGeometry can also propose novel auxiliary constructions for IMO problems that do not appear in human solutions. We will release the model, data, and symbolic engine to support future research.

Automated theorem proving in Euclidean geometry, particularly for International Mathematical Olympiad (IMO) level problems, remains a major challenge and an important research focus in Artificial Intelligence. In this paper, we present a highly efficient method for geometry theorem proving that runs entirely on CPUs without relying on neural network-based inference. Our initial study shows that a simple random strategy for adding auxiliary points can achieve silver-medal level human performance on IMO. Building on this, we propose HAGeo, a Heuristic-based method for adding Auxiliary constructions in Geometric deduction that solves 28 of 30 problems on the IMO-30 benchmark, achieving gold-medal level performance and surpassing AlphaGeometry, a competitive neural network-based approach, by a notable margin. To evaluate our method and existing approaches more comprehensively, we further construct HAGeo-409, a benchmark consisting of 409 geometry problems with human-assessed difficulty levels. Compared with the widely used IMO-30, our benchmark poses greater challenges and provides a more precise evaluation, setting a higher bar for geometry theorem proving.

This paper introduces an innovative approach to analyzing and improving multi-hop reasoning in AI systems by drawing inspiration from Hamiltonian mechanics. We propose a novel framework that maps reasoning chains in embedding spaces to Hamiltonian systems, allowing us to leverage powerful analytical tools from classical physics. Our method defines a Hamiltonian function that balances the progression of reasoning (kinetic energy) against the relevance to the question at hand (potential energy). Using this framework, we analyze a large dataset of reasoning chains from a multi-hop question-answering task, revealing intriguing patterns that distinguish valid from invalid reasoning. We show that valid reasoning chains have lower Hamiltonian energy and move in ways that make the best trade-off between getting more information and answering the right question. Furthermore, we demonstrate the application of this framework to steer the creation of more efficient reasoning algorithms within AI systems. Our results not only provide new insights into the nature of valid reasoning but also open up exciting possibilities for physics-inspired approaches to understanding and improving artificial intelligence.

The last decade has witnessed an experimental revolution in data science and machine learning, epitomised by deep learning methods. Indeed, many high-dimensional learning tasks previously thought to be beyond reach -- such as computer vision, playing Go, or protein folding -- are in fact feasible with appropriate computational scale. Remarkably, the essence of deep learning is built from two simple algorithmic principles: first, the notion of representation or feature learning, whereby adapted, often hierarchical, features capture the appropriate notion of regularity for each task, and second, learning by local gradient-descent type methods, typically implemented as backpropagation. While learning generic functions in high dimensions is a cursed estimation problem, most tasks of interest are not generic, and come with essential pre-defined regularities arising from the underlying low-dimensionality and structure of the physical world. This text is concerned with exposing these regularities through unified geometric principles that can be applied throughout a wide spectrum of applications. Such a 'geometric unification' endeavour, in the spirit of Felix Klein's Erlangen Program, serves a dual purpose: on one hand, it provides a common mathematical framework to study the most successful neural network architectures, such as CNNs, RNNs, GNNs, and Transformers. On the other hand, it gives a constructive procedure to incorporate prior physical knowledge into neural architectures and provide principled way to build future architectures yet to be invented.

Recent advances in large language models (LLMs) have demonstrated remarkable capabilities across diverse domains, particularly in mathematical reasoning, amid which geometry problem solving remains a challenging area where auxiliary construction plays a enssential role. Existing approaches either achieve suboptimal performance or rely on massive LLMs (e.g., GPT-4o), incurring massive computational costs. We posit that reinforcement learning with verifiable reward (e.g., GRPO) offers a promising direction for training smaller models that effectively combine auxiliary construction with robust geometric reasoning. However, directly applying GRPO to geometric reasoning presents fundamental limitations due to its dependence on unconditional rewards, which leads to indiscriminate and counterproductive auxiliary constructions. To address these challenges, we propose Group Contrastive Policy Optimization (GCPO), a novel reinforcement learning framework featuring two key innovations: (1) Group Contrastive Masking, which adaptively provides positive or negative reward signals for auxiliary construction based on contextual utility, and a (2) length reward that promotes longer reasoning chains. Building on GCPO, we develop GeometryZero, a family of affordable-size geometric reasoning models that judiciously determine when to employ auxiliary construction. Our extensive empirical evaluation across popular geometric benchmarks (Geometry3K, MathVista) demonstrates that GeometryZero models consistently outperform baselines (e.g. GRPO), achieving an average improvement of 4.29% across all benchmarks.

We consider molecule generation in 3D space using language models (LMs), which requires discrete tokenization of 3D molecular geometries. Although tokenization of molecular graphs exists, that for 3D geometries is largely unexplored. Here, we attempt to bridge this gap by proposing the Geo2Seq, which converts molecular geometries into SE(3)-invariant 1D discrete sequences. Geo2Seq consists of canonical labeling and invariant spherical representation steps, which together maintain geometric and atomic fidelity in a format conducive to LMs. Our experiments show that, when coupled with Geo2Seq, various LMs excel in molecular geometry generation, especially in controlled generation tasks.

Large vision language models exhibit notable limitations on Geometry Problem Solving (GPS) because of their unreliable diagram interpretation and pure natural-language reasoning. A recent line of work mitigates this by using symbolic solvers: the model directly generates a formal program that a geometry solver can execute. However, this direct program generation lacks intermediate reasoning, making the decision process opaque and prone to errors. In this work, we explore a new approach that integrates Chain-of-Thought (CoT) with formal language. The model interleaves natural language reasoning with incremental emission of solver-executable code, producing a hybrid reasoning trace in which critical derivations are expressed in formal language. To teach this behavior at scale, we combine (1) supervised fine-tuning on an 11K newly developed synthetic dataset with interleaved natural language reasoning and automatic formalization, and (2) solver-in-the-loop reinforcement learning that jointly optimizes both the CoT narrative and the resulting program through outcome-based rewards. Built on Qwen2.5-VL-7B, our new model, named GF-Reasoner, achieves up to 15% accuracy improvements on standard GPS benchmarks, surpassing both 7B-scale peers and the much larger model Qwen2.5-VL-72B. By exploiting high-order geometric knowledge and offloading symbolic computation to the solver, the generated reasoning traces are noticeably shorter and cleaner. Furthermore, we present a comprehensive analysis of method design choices (e.g., reasoning paradigms, data synthesis, training epochs, etc.), providing actionable insights for future research.

Neural representations of 3D data have been widely adopted across various applications, particularly in recent work leveraging coordinate-based networks to model scalar or vector fields. However, these approaches face inherent challenges, such as handling thin structures and non-watertight geometries, which limit their flexibility and accuracy. In contrast, we propose a novel geometric data representation that models geometry as distributions-a powerful representation that makes no assumptions about surface genus, connectivity, or boundary conditions. Our approach uses diffusion models with a novel network architecture to learn surface point distributions, capturing fine-grained geometric details. We evaluate our representation qualitatively and quantitatively across various object types, demonstrating its effectiveness in achieving high geometric fidelity. Additionally, we explore applications using our representation, such as textured mesh representation, neural surface compression, dynamic object modeling, and rendering, highlighting its potential to advance 3D geometric learning.

In nature, symmetry governs regularities, while symmetry breaking brings texture. In artificial neural networks, symmetry has been a central design principle to efficiently capture regularities in the world, but the role of symmetry breaking is not well understood. Here, we develop a theoretical framework to study the "geometry of learning dynamics" in neural networks, and reveal a key mechanism of explicit symmetry breaking behind the efficiency and stability of modern neural networks. To build this understanding, we model the discrete learning dynamics of gradient descent using a continuous-time Lagrangian formulation, in which the learning rule corresponds to the kinetic energy and the loss function corresponds to the potential energy. Then, we identify "kinetic symmetry breaking" (KSB), the condition when the kinetic energy explicitly breaks the symmetry of the potential function. We generalize Noether's theorem known in physics to take into account KSB and derive the resulting motion of the Noether charge: "Noether's Learning Dynamics" (NLD). Finally, we apply NLD to neural networks with normalization layers and reveal how KSB introduces a mechanism of "implicit adaptive optimization", establishing an analogy between learning dynamics induced by normalization layers and RMSProp. Overall, through the lens of Lagrangian mechanics, we have established a theoretical foundation to discover geometric design principles for the learning dynamics of neural networks.

The discovery of extremal structures in mathematics requires navigating vast and nonconvex landscapes where analytical methods offer little guidance and brute-force search becomes intractable. We introduce FlowBoost, a closed-loop generative framework that learns to discover rare and extremal geometric structures by combining three components: (i) a geometry-aware conditional flow-matching model that learns to sample high-quality configurations, (ii) reward-guided policy optimization with action exploration that directly optimizes the generation process toward the objective while maintaining diversity, and (iii) stochastic local search for both training-data generation and final refinement. Unlike prior open-loop approaches, such as PatternBoost that retrains on filtered discrete samples, or AlphaEvolve which relies on frozen Large Language Models (LLMs) as evolutionary mutation operators, FlowBoost enforces geometric feasibility during sampling, and propagates reward signal directly into the generative model, closing the optimization loop and requiring much smaller training sets and shorter training times, and reducing the required outer-loop iterations by orders of magnitude, while eliminating dependence on LLMs. We demonstrate the framework on four geometric optimization problems: sphere packing in hypercubes, circle packing maximizing sum of radii, the Heilbronn triangle problem, and star discrepancy minimization. In several cases, FlowBoost discovers configurations that match or exceed the best known results. For circle packings, we improve the best known lower bounds, surpassing the LLM-based system AlphaEvolve while using substantially fewer computational resources.

We propose Geometric Clifford Algebra Networks (GCANs) for modeling dynamical systems. GCANs are based on symmetry group transformations using geometric (Clifford) algebras. We first review the quintessence of modern (plane-based) geometric algebra, which builds on isometries encoded as elements of the Pin(p,q,r) group. We then propose the concept of group action layers, which linearly combine object transformations using pre-specified group actions. Together with a new activation and normalization scheme, these layers serve as adjustable geometric templates that can be refined via gradient descent. Theoretical advantages are strongly reflected in the modeling of three-dimensional rigid body transformations as well as large-scale fluid dynamics simulations, showing significantly improved performance over traditional methods.

We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a >10x reduction in latency and > 8x reduction in memory. Our experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, we find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface. This model release is guided by the principle that the most valuable foundation models for atomic simulation will excel on all fronts: accuracy, latency and system size scalability. The reward for doing so is a new era of computational chemistry driven by high-throughput and mesoscale all-atom simulations.

Based on the theory of homogeneous spaces we derive geometrically optimal edge attributes to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of message functions over point-pairs that should be treated equally. We define equivalence classes of point-pairs that are identical up to a transformation in the group and derive attributes that uniquely identify these classes. Weight sharing is then obtained by conditioning message functions on these attributes. As an application of the theory, we develop an efficient equivariant group convolutional network for processing 3D point clouds. The theory of homogeneous spaces tells us how to do group convolutions with feature maps over the homogeneous space of positions R^3, position and orientations R^3 {times} S^2, and the group SE(3) itself. Among these, R^3 {times} S^2 is an optimal choice due to the ability to represent directional information, which R^3 methods cannot, and it significantly enhances computational efficiency compared to indexing features on the full SE(3) group. We support this claim with state-of-the-art results -- in accuracy and speed -- on five different benchmarks in 2D and 3D, including interatomic potential energy prediction, trajectory forecasting in N-body systems, and generating molecules via equivariant diffusion models.

Problems involving geometric data arise in a variety of fields, including computer vision, robotics, chemistry, and physics. Such data can take numerous forms, such as points, direction vectors, planes, or transformations, but to date there is no single architecture that can be applied to such a wide variety of geometric types while respecting their symmetries. In this paper we introduce the Geometric Algebra Transformer (GATr), a general-purpose architecture for geometric data. GATr represents inputs, outputs, and hidden states in the projective geometric algebra, which offers an efficient 16-dimensional vector space representation of common geometric objects as well as operators acting on them. GATr is equivariant with respect to E(3), the symmetry group of 3D Euclidean space. As a transformer, GATr is scalable, expressive, and versatile. In experiments with n-body modeling and robotic planning, GATr shows strong improvements over non-geometric baselines.

We introduce Geometric Neural Operators (GNPs) for accounting for geometric contributions in data-driven deep learning of operators. We show how GNPs can be used (i) to estimate geometric properties, such as the metric and curvatures, (ii) to approximate Partial Differential Equations (PDEs) on manifolds, (iii) learn solution maps for Laplace-Beltrami (LB) operators, and (iv) to solve Bayesian inverse problems for identifying manifold shapes. The methods allow for handling geometries of general shape including point-cloud representations. The developed GNPs provide approaches for incorporating the roles of geometry in data-driven learning of operators.

Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the energy and its derivatives with respect to atomic coordinates need to be evaluated. The computational overhead in the hyperparameter optimization can, however, be large and make the approach inefficient. Failures can also occur if the search ventures too far into regions that are not represented well enough by the GP model. Here, these challenges are resolved by using geometry-aware optimal transport measures and an active pruning strategy using a summation over Wasserstein-1 distances for each atom-type in farthest-point sampling, selecting a fixed-size subset of geometrically diverse configurations to avoid rapidly increasing cost of GP updates as more observations are made. Stability is enhanced by permutation-invariant metric that provides a reliable trust radius for early-stopping and a logarithmic barrier penalty for the growth of the signal variance. These physically motivated algorithmic changes prove their efficacy by reducing to less than a half the mean computational time on a set of 238 challenging configurations from a previously published data set of chemical reactions. With these improvements, the GP approach is established as, a robust and scalable algorithm for accelerating saddle point searches when the evaluation of the energy and atomic forces requires significant computational effort.

Generative models have shown great promise in generating 3D geometric systems, which is a fundamental problem in many natural science domains such as molecule and protein design. However, existing approaches only operate on static structures, neglecting the fact that physical systems are always dynamic in nature. In this work, we propose geometric trajectory diffusion models (GeoTDM), the first diffusion model for modeling the temporal distribution of 3D geometric trajectories. Modeling such distribution is challenging as it requires capturing both the complex spatial interactions with physical symmetries and temporal correspondence encapsulated in the dynamics. We theoretically justify that diffusion models with equivariant temporal kernels can lead to density with desired symmetry, and develop a novel transition kernel leveraging SE(3)-equivariant spatial convolution and temporal attention. Furthermore, to induce an expressive trajectory distribution for conditional generation, we introduce a generalized learnable geometric prior into the forward diffusion process to enhance temporal conditioning. We conduct extensive experiments on both unconditional and conditional generation in various scenarios, including physical simulation, molecular dynamics, and pedestrian motion. Empirical results on a wide suite of metrics demonstrate that GeoTDM can generate realistic geometric trajectories with significantly higher quality.

Geometric spatial reasoning forms the foundation of many applications in artificial intelligence, yet the ability of large language models (LLMs) to operate over geometric spatial information expressed in procedural code remains underexplored. In this paper, we address this gap by formalizing the Program-to-Geometry task, which challenges models to translate programmatic drawing code into accurate and abstract geometric reasoning. To evaluate this capability, we present GeoGramBench, a benchmark of 500 carefully refined problems organized by a tailored three-level taxonomy that considers geometric complexity rather than traditional mathematical reasoning complexity. Our comprehensive evaluation of 17 frontier LLMs reveals consistent and pronounced deficiencies: even the most advanced models achieve less than 50% accuracy at the highest abstraction level. These results highlight the unique challenges posed by program-driven spatial reasoning and establish GeoGramBench as a valuable resource for advancing research in symbolic-to-spatial geometric reasoning. Project page: https://github.com/LiAuto-DSR/GeoGramBench.

We present SOPHY, a generative model for 3D physics-aware shape synthesis. Unlike existing 3D generative models that focus solely on static geometry or 4D models that produce physics-agnostic animations, our approach jointly synthesizes shape, texture, and material properties related to physics-grounded dynamics, making the generated objects ready for simulations and interactive, dynamic environments. To train our model, we introduce a dataset of 3D objects annotated with detailed physical material attributes, along with an annotation pipeline for efficient material annotation. Our method enables applications such as text-driven generation of interactive, physics-aware 3D objects and single-image reconstruction of physically plausible shapes. Furthermore, our experiments demonstrate that jointly modeling shape and material properties enhances the realism and fidelity of generated shapes, improving performance on generative geometry evaluation metrics.

The ability to transform a flat sheet into a complex three-dimensional structure is a fundamental test of physical intelligence. Unlike cloth manipulation, origami is governed by strict geometric axioms and hard kinematic constraints, where a single invalid crease or collision can invalidate the entire folding sequence. As a result, origami demands long-horizon constructive reasoning that jointly satisfies precise physical laws and high-level semantic intent. Existing approaches fall into two disjoint paradigms: optimization-based methods enforce physical validity but require dense, precisely specified inputs, making them unsuitable for sparse natural language descriptions, while generative foundation models excel at semantic and perceptual synthesis yet fail to produce long-horizon, physics-consistent folding processes. Consequently, generating valid origami folding sequences directly from text remains an open challenge. To address this gap, we introduce Learn2Fold, a neuro-symbolic framework that formulates origami folding as conditional program induction over a crease-pattern graph. Our key insight is to decouple semantic proposal from physical verification. A large language model generates candidate folding programs from abstract text prompts, while a learned graph-structured world model serves as a differentiable surrogate simulator that predicts physical feasibility and failure modes before execution. Integrated within a lookahead planning loop, Learn2Fold enables robust generation of physically valid folding sequences for complex and out-of-distribution patterns, demonstrating that effective spatial intelligence arises from the synergy between symbolic reasoning and grounded physical simulation.

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning. Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem. In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to establish the lattice-based representation for each atom, enabling efficient and expressive graph representations of crystals. Furthermore, we propose ComFormer, a SE(3) transformer designed specifically for crystalline materials. ComFormer includes two variants; namely, iComFormer that employs invariant geometric descriptors of Euclidean distances and angles, and eComFormer that utilizes equivariant vector representations. Experimental results demonstrate the state-of-the-art predictive accuracy of ComFormer variants on various tasks across three widely-used crystal benchmarks. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Geometry-aware optimization algorithms, such as Muon, have achieved remarkable success in training deep neural networks (DNNs). These methods leverage the underlying geometry of DNNs by selecting appropriate norms for different layers and updating parameters via norm-constrained linear minimization oracles (LMOs). However, even within a group of layers associated with the same norm, the local curvature can be heterogeneous across layers and vary dynamically over the course of training. For example, recent work shows that sharpness varies substantially across transformer layers and throughout training, yet standard geometry-aware optimizers impose fixed learning rates to layers within the same group, which may be inefficient for DNN training. In this paper, we introduce a noise-adaptive layerwise learning rate scheme on top of geometry-aware optimization algorithms and substantially accelerate DNN training compared to methods that use fixed learning rates within each group. Our method estimates gradient variance in the dual norm induced by the chosen LMO on the fly, and uses it to assign time-varying noise-adaptive layerwise learning rates within each group. We provide a theoretical analysis showing that our algorithm achieves a sharp convergence rate. Empirical results on transformer architectures such as LLaMA and GPT demonstrate that our approach achieves faster convergence than state-of-the-art optimizers.

The aerodynamic coefficients of aircrafts are significantly impacted by its geometry, especially when the angle of attack (AoA) is large. In the field of aerodynamics, traditional polynomial-based parameterization uses as few parameters as possible to describe the geometry of an airfoil. However, because the 3D geometry of a wing is more complicated than the 2D airfoil, polynomial-based parameterizations have difficulty in accurately representing the entire shape of a wing in 3D space. Existing deep learning-based methods can extract massive latent neural representations for the shape of 2D airfoils or 2D slices of wings. Recent studies highlight that directly taking geometric features as inputs to the neural networks can improve the accuracy of predicted aerodynamic coefficients. Motivated by geometry theory, we propose to incorporate Riemannian geometric features for learning Coefficient of Pressure (CP) distributions on wing surfaces. Our method calculates geometric features (Riemannian metric, connection, and curvature) and further inputs the geometric features, coordinates and flight conditions into a deep learning model to predict the CP distribution. Experimental results show that our method, compared to state-of-the-art Deep Attention Network (DAN), reduces the predicted mean square error (MSE) of CP by an average of 8.41% for the DLR-F11 aircraft test set.

Due to high utility in many applications, from social networks to blockchain to power grids, deep learning on non-Euclidean objects such as graphs and manifolds, coined Geometric Deep Learning (GDL), continues to gain an ever increasing interest. We propose a new L\'evy Flights Graph Convolutional Networks (LFGCN) method for semi-supervised learning, which casts the L\'evy Flights into random walks on graphs and, as a result, allows both to accurately account for the intrinsic graph topology and to substantially improve classification performance, especially for heterogeneous graphs. Furthermore, we propose a new preferential P-DropEdge method based on the Girvan-Newman argument. That is, in contrast to uniform removing of edges as in DropEdge, following the Girvan-Newman algorithm, we detect network periphery structures using information on edge betweenness and then remove edges according to their betweenness centrality. Our experimental results on semi-supervised node classification tasks demonstrate that the LFGCN coupled with P-DropEdge accelerates the training task, increases stability and further improves predictive accuracy of learned graph topology structure. Finally, in our case studies we bring the machinery of LFGCN and other deep networks tools to analysis of power grid networks - the area where the utility of GDL remains untapped.

Video diffusion models lack explicit geometric supervision during training, leading to inconsistency artifacts such as object deformation, spatial drift, and depth violations in generated videos. To address this limitation, we propose a geometry-based reward model that leverages pretrained geometric foundation models to evaluate multi-view consistency through cross-frame reprojection error. Unlike previous geometric metrics that measure inconsistency in pixel space, where pixel intensity may introduce additional noise, our approach conducts error computation in a pointwise fashion, yielding a more physically grounded and robust error metric. Furthermore, we introduce a geometry-aware sampling strategy that filters out low-texture and non-semantic regions, focusing evaluation on geometrically meaningful areas with reliable correspondences to improve robustness. We apply this reward model to align video diffusion models through two complementary pathways: post-training of a bidirectional model via SFT or Reinforcement Learning and inference-time optimization of a Causal Video Model (e.g., Streaming video generator) via test-time scaling with our reward as a path verifier. Experimental results validate the effectiveness of our design, demonstrating that our geometry-based reward provides superior robustness compared to other variants. By enabling efficient inference-time scaling, our method offers a practical solution for enhancing open-source video models without requiring extensive computational resources for retraining.

Geometric methods for solving open-world off-road navigation tasks, by learning occupancy and metric maps, provide good generalization but can be brittle in outdoor environments that violate their assumptions (e.g., tall grass). Learning-based methods can directly learn collision-free behavior from raw observations, but are difficult to integrate with standard geometry-based pipelines. This creates an unfortunate conflict -- either use learning and lose out on well-understood geometric navigational components, or do not use it, in favor of extensively hand-tuned geometry-based cost maps. In this work, we reject this dichotomy by designing the learning and non-learning-based components in a way such that they can be effectively combined in a self-supervised manner. Both components contribute to a planning criterion: the learned component contributes predicted traversability as rewards, while the geometric component contributes obstacle cost information. We instantiate and comparatively evaluate our system in both in-distribution and out-of-distribution environments, showing that this approach inherits complementary gains from the learned and geometric components and significantly outperforms either of them. Videos of our results are hosted at https://sites.google.com/view/hybrid-imitative-planning

Conditional diffusion models have shown remarkable success in visual content generation, producing high-quality samples across various domains, largely due to classifier-free guidance (CFG). Recent attempts to extend guidance to unconditional models have relied on heuristic techniques, resulting in suboptimal generation quality and unintended effects. In this work, we propose Smoothed Energy Guidance (SEG), a novel training- and condition-free approach that leverages the energy-based perspective of the self-attention mechanism to enhance image generation. By defining the energy of self-attention, we introduce a method to reduce the curvature of the energy landscape of attention and use the output as the unconditional prediction. Practically, we control the curvature of the energy landscape by adjusting the Gaussian kernel parameter while keeping the guidance scale parameter fixed. Additionally, we present a query blurring method that is equivalent to blurring the entire attention weights without incurring quadratic complexity in the number of tokens. In our experiments, SEG achieves a Pareto improvement in both quality and the reduction of side effects. The code is available at https://github.com/SusungHong/SEG-SDXL.

Analysis of learned representations has a blind spot: it focuses on similarity, measuring how closely embeddings align with external references, but similarity reveals only what is represented, not whether that structure is robust. We introduce geometric stability, a distinct dimension that quantifies how reliably representational geometry holds under perturbation, and present Shesha, a framework for measuring it. Across 2,463 configurations in seven domains, we show that stability and similarity are empirically uncorrelated (ρapprox 0.01) and mechanistically distinct: similarity metrics collapse after removing the top principal components, while stability retains sensitivity to fine-grained manifold structure. This distinction yields actionable insights: for safety monitoring, stability acts as a functional geometric canary, detecting structural drift nearly 2times more sensitively than CKA while filtering out the non-functional noise that triggers false alarms in rigid distance metrics; for controllability, supervised stability predicts linear steerability (ρ= 0.89-0.96); for model selection, stability dissociates from transferability, revealing a geometric tax that transfer optimization incurs. Beyond machine learning, stability predicts CRISPR perturbation coherence and neural-behavioral coupling. By quantifying how reliably systems maintain structure, geometric stability provides a necessary complement to similarity for auditing representations across biological and computational systems.

Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our representation satisfies all structural, geometric, efficiency, and generalizability constraints. Afterward, we provide a general algorithm to encode any atomistic system. Finally, we report performance comparable to state-of-the-art methods on numerous tasks. We open-source all code and datasets. The code and data are available at https://github.com/rahulkhorana/PolyatomicComplexes.

We present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number form. For redox cases, electrons and protons/hydroxide are treated explicitly, so both mass and charge are balanced. We also outline the basic principles of the vector formulation of stoichiometry, interpreting reactions as integer vectors in composition space, this geometric view supports compact visualizations of reagent-product interactions and helps surface distinct reaction families. The method enumerates valid balances for arbitrary user-specified species lists without special-case balancing rules or symbolic tricks, and it provides a clean foundation for developing new algorithmic variants (e.g., alternative objectives or constraints). On representative examples (neutralization, double displacement, decomposition, classical redox, small multicomponent sets) and a negative control, the method produced correct integer balances. When multiple balances exist, we report a canonical one - minimizing the total coefficient sum with a simple tie-breaker - without claiming global optimality beyond the solutions the search enumerates. The procedure applies per reaction and extends to reaction networks via consistent per-reaction application. We do not report runtimes, broader benchmarking and code/data release are planned.

The enduring legacy of Euclidean geometry underpins classical machine learning, which, for decades, has been primarily developed for data lying in Euclidean space. Yet, modern machine learning increasingly encounters richly structured data that is inherently nonEuclidean. This data can exhibit intricate geometric, topological and algebraic structure: from the geometry of the curvature of space-time, to topologically complex interactions between neurons in the brain, to the algebraic transformations describing symmetries of physical systems. Extracting knowledge from such non-Euclidean data necessitates a broader mathematical perspective. Echoing the 19th-century revolutions that gave rise to non-Euclidean geometry, an emerging line of research is redefining modern machine learning with non-Euclidean structures. Its goal: generalizing classical methods to unconventional data types with geometry, topology, and algebra. In this review, we provide an accessible gateway to this fast-growing field and propose a graphical taxonomy that integrates recent advances into an intuitive unified framework. We subsequently extract insights into current challenges and highlight exciting opportunities for future development in this field.

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational bottlenecks. Steerable graph neural networks (GNNs) encode geometry with spherical harmonics, respecting atomic symmetries -- permutation, rotation, and translation -- for physically realistic predictions. Yet maintaining equivariance is difficult: activation functions must be modified, and each layer must handle multiple data types for different harmonic orders. We present Facet, a GNN architecture for efficient ML potentials, developed through systematic analysis of steerable GNNs. Our innovations include replacing expensive multi-layer perceptrons (MLPs) for interatomic distances with splines, which match performance while cutting computational and memory demands. We also introduce a general-purpose equivariant layer that mixes node information via spherical grid projection followed by standard MLPs -- faster than tensor products and more expressive than linear or gate layers. On the MPTrj dataset, Facet matches leading models with far fewer parameters and under 10% of their training compute. On a crystal relaxation task, it runs twice as fast as MACE models. We further show SevenNet-0's parameters can be reduced by over 25% with no accuracy loss. These techniques enable more than 10x faster training of large-scale foundation models for ML potentials, potentially reshaping computational materials discovery.

Recent advances in Neural Fields have enabled powerful, discretization-invariant methods for learning neural operators that approximate solutions of Partial Differential Equations (PDEs) on general geometries. Building on these developments, we introduce enf2enf, an encoder--decoder methodology for predicting steady-state Partial Differential Equations with non-parameterized geometric variability, based on recently proposed Equivariant Neural Field architectures. In enf2enf, input geometries are encoded into latent point cloud embeddings that inherently preserve geometric grounding and capture local phenomena. The resulting representations are then combined with global parameters and directly decoded into continuous output fields, thus efficiently modeling the coupling between geometry and physics. By leveraging the inductive biases of locality and translation invariance, our approach is able to capture fine-scale physical features as well as complex shape variations, thereby enhancing generalization and physical compliance. Extensive experiments on a high-fidelity aerodynamic dataset, a hyper-elastic material benchmark, and multi-element airfoil geometries, demonstrate that the proposed model achieves superior or competitive performance compared to state-of-the-art graph based, operator learning, and neural field methods. Notably, our method supports real time inference and zero-shot super-resolution, enabling efficient training on low-resolution meshes while maintaining high accuracy on full-scale discretizations.

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.

Real-world phenomena do not generate arbitrary variability: their signals concentrate on compact, low-variability subsets of functional space, enabling rapid generalization from few examples. A small child can recognize a dog after extremely limited exposure because the perceptual manifold of "dog" is compact, structured, and low-dimensional. We formalize this principle through a deterministic functional-topological framework in which the set of valid realizations produced by a physical process forms a compact subset of a Banach space, endowed with stable invariants, a finite Hausdorff radius, and an induced continuous perceptual functional. This geometry provides explicit limits on knowledge, conditions for identifiability, and guarantees for generalization from sparse evidence -- properties fundamental to both natural and artificial intelligence. Across electromechanical, electrochemical, and physiological domains, we show that real-world processes consistently generate compact perceptual manifolds with the same geometric characteristics. Their boundaries can be discovered in a fully self-supervised manner as the empirical radius saturates with increasing sampling, even when the governing equations are unknown. These results demonstrate that deterministic functional topology offers a unified mathematical foundation for perception, representation, and world-model construction. It provides a geometric explanation for why biological learners and self-supervised AI systems can generalize from few observations, and establishes compact perceptual manifolds as a fundamental building block for future AI architectures. Finally, this work unifies biological perception and modern self-supervised models under a single geometric principle: both derive their generalization ability from the compactness and invariants of real-world perceptual manifolds.

Future planetary exploration rovers must operate for extended durations on hybrid power inputs that combine steady radioisotope thermoelectric generator (RTG) output with variable solar photovoltaic (PV) availability. While energy-aware planning has been studied for aerial and underwater robots under battery limits, few works for ground rovers explicitly model power flow or enforce instantaneous power constraints. Classical terrain-aware planners emphasize slope or traversability, and trajectory optimization methods typically focus on geometric smoothness and dynamic feasibility, neglecting energy feasibility. We present an energy-constrained trajectory planning framework that explicitly integrates physics-based models of translational, rotational, and resistive power with baseline subsystem loads, under hybrid RTG-solar input. By incorporating both cumulative energy budgets and instantaneous power constraints into SE(2)-based polynomial trajectory optimization, the method ensures trajectories that are simultaneously smooth, dynamically feasible, and power-compliant. Simulation results on lunar-like terrain show that our planner generates trajectories with peak power within 0.55 percent of the prescribed limit, while existing methods exceed limits by over 17 percent. This demonstrates a principled and practical approach to energy-aware autonomy for long-duration planetary missions.

Obtaining the desired effect of drugs is highly dependent on their molecular geometries. Thus, the current prevailing paradigm focuses on 3D point-cloud atom representations, utilizing graph neural network (GNN) parametrizations, with rotational symmetries baked in via E(3) invariant layers. We prove that such models must necessarily disregard chirality, a geometric property of the molecules that cannot be superimposed on their mirror image by rotation and translation. Chirality plays a key role in determining drug safety and potency. To address this glaring issue, we introduce a novel field-based representation, proposing reference rotations that replace rotational symmetry constraints. The proposed model captures all molecular geometries including chirality, while still achieving highly competitive performance with E(3)-based methods across standard benchmarking metrics.

We propose a Geometry-aware Policy Imitation (GPI) approach that rethinks imitation learning by treating demonstrations as geometric curves rather than collections of state-action samples. From these curves, GPI derives distance fields that give rise to two complementary control primitives: a progression flow that advances along expert trajectories and an attraction flow that corrects deviations. Their combination defines a controllable, non-parametric vector field that directly guides robot behavior. This formulation decouples metric learning from policy synthesis, enabling modular adaptation across low-dimensional robot states and high-dimensional perceptual inputs. GPI naturally supports multimodality by preserving distinct demonstrations as separate models and allows efficient composition of new demonstrations through simple additions to the distance field. We evaluate GPI in simulation and on real robots across diverse tasks. Experiments show that GPI achieves higher success rates than diffusion-based policies while running 20 times faster, requiring less memory, and remaining robust to perturbations. These results establish GPI as an efficient, interpretable, and scalable alternative to generative approaches for robotic imitation learning. Project website: https://yimingli1998.github.io/projects/GPI/

Sampling-based algorithms are viewed as practical solutions for high-dimensional motion planning. Recent progress has taken advantage of random geometric graph theory to show how asymptotic optimality can also be achieved with these methods. Achieving this desirable property for systems with dynamics requires solving a two-point boundary value problem (BVP) in the state space of the underlying dynamical system. It is difficult, however, if not impractical, to generate a BVP solver for a variety of important dynamical models of robots or physically simulated ones. Thus, an open challenge was whether it was even possible to achieve optimality guarantees when planning for systems without access to a BVP solver. This work resolves the above question and describes how to achieve asymptotic optimality for kinodynamic planning using incremental sampling-based planners by introducing a new rigorous framework. Two new methods, Stable Sparse-RRT (SST) and SST*, result from this analysis, which are asymptotically near-optimal and optimal, respectively. The techniques are shown to converge fast to high-quality paths, while they maintain only a sparse set of samples, which makes them computationally efficient. The good performance of the planners is confirmed by experimental results using dynamical systems benchmarks, as well as physically simulated robots.

This is the first paper in a series of work we have accomplished over the past three years. In this paper, we have constructed a consistent formal plane geometry system. This will serve as a crucial bridge between IMO-level plane geometry challenges and readable AI automated reasoning. Within this formal framework, we have been able to seamlessly integrate modern AI models with our formal system. AI is now capable of providing deductive reasoning solutions to IMO-level plane geometry problems, just like handling other natural languages, and these proofs are readable, traceable, and verifiable. We propose the geometry formalization theory (GFT) to guide the development of the geometry formal system. Based on the GFT, we have established the FormalGeo, which consists of 88 geometric predicates and 196 theorems. It can represent, validate, and solve IMO-level geometry problems. we also have crafted the FGPS (formal geometry problem solver) in Python. It serves as both an interactive assistant for verifying problem-solving processes and an automated problem solver. We've annotated the formalgeo7k and formalgeo-imo datasets. The former contains 6,981 (expand to 133,818 through data augmentation) geometry problems, while the latter includes 18 (expand to 2,627 and continuously increasing) IMO-level challenging geometry problems. All annotated problems include detailed formal language descriptions and solutions. Implementation of the formal system and experiments validate the correctness and utility of the GFT. The backward depth-first search method only yields a 2.42% problem-solving failure rate, and we can incorporate deep learning techniques to achieve lower one. The source code of FGPS and datasets are available at https://github.com/BitSecret/FGPS.

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies to compute forces and higher-order derivatives. Furthermore, such densities are often defined on non-trivial topologies. A recent example are Boltzmann Generators for generating 3D-structures of peptides and small proteins. These generative models leverage the space of internal coordinates (dihedrals, angles, and bonds), which is a product of hypertori and compact intervals. In this work, we introduce a class of smooth mixture transformations working on both compact intervals and hypertori. Mixture transformations employ root-finding methods to invert them in practice, which has so far prevented bi-directional flow training. To this end, we show that parameter gradients and forces of such inverses can be computed from forward evaluations via the inverse function theorem. We demonstrate two advantages of such smooth flows: they allow training by force matching to simulation data and can be used as potentials in molecular dynamics simulations.

AI-driven geometric problem solving is a complex vision-language task that requires accurate diagram interpretation, mathematical reasoning, and robust cross-modal grounding. A foundational yet underexplored capability for this task is the ability to identify and interpret geometric elements based on natural language queries. To address this, we introduce the task of Referring Expression Comprehension (REC) for geometric problems, which evaluates whether models can localize points, shapes, and spatial relations in diagrams in response to textual prompts. We present GeoRef, a benchmark dataset constructed from existing geometric problem corpora, featuring diverse, high-quality annotations and queries. Due to the lack of annotated data for this task, we generate a large-scale synthetic training dataset using a structured geometric formal language, enabling broad coverage of geometric concepts and facilitating model adaptation. We explore two fine-tuning approaches: Supervised Fine-Tuning (SFT) and Group Relative Policy Optimization (GRPO). Our results show that GRPO significantly outperforms SFT by better aligning model behavior with task-specific rewards. Furthermore, we propose a verify-and-regenerate mechanism that detects incorrect predictions and re-infers answers using contextual reasoning history, further boosting accuracy. Notably, even state-of-the-art Multimodal Large Language Models (MLLMs) struggle with this task, underscoring the necessity of explicitly evaluating and strengthening geometric grounding as a prerequisite for robust geometric problem solving. Moreover, models trained on GeoRef demonstrate measurable improvements on downstream geometric reasoning tasks, highlighting the broader value of REC as a foundation for multimodal mathematical understanding.

We introduce Riemannian Lyapunov Optimizers (RLOs), a family of optimization algorithms that unifies classic optimizers within one geometric framework. Unlike heuristic improvements to existing optimizers, RLOs are systematically derived from a novel control-theoretic framework that reinterprets optimization as an extended state discrete-time controlled dynamical system on a Riemannian parameter manifold. Central to this framework is the identification of a Normally Attracting Invariant Manifold (NAIM), which organizes training dynamics into two distinct stages: rapid alignment of the speed state to a target graph, followed by controlled evolution within it. We formalize this by constructing a strict Lyapunov function that certifies convergence to a target manifold. This perspective yields a constructive ``optimizer generator" that not only recovers classic algorithms but enables the principled design of RLOs. We validate our theory via geometric diagnostics and demonstrate that grounding optimizer design in control theory yields state-of-the-art performance in large-scale benchmarks. Overall, RLOs bridge control theory and modern machine learning optimization, providing a unified language and a systematic toolkit for designing stable, effective optimizers.

Multimodal large language models have various practical applications that demand strong reasoning abilities. Despite recent advancements, these models still struggle to solve complex geometric problems. A key challenge stems from the lack of high-quality image-text pair datasets for understanding geometric images. Furthermore, most template-based data synthesis pipelines typically fail to generalize to questions beyond their predefined templates. In this paper, we bridge this gap by introducing a complementary process of Reinforcement Learning with Verifiable Rewards (RLVR) into the data generation pipeline. By adopting RLVR to refine captions for geometric images synthesized from 50 basic geometric relations and using reward signals derived from mathematical problem-solving tasks, our pipeline successfully captures the key features of geometry problem-solving. This enables better task generalization and yields non-trivial improvements. Furthermore, even in out-of-distribution scenarios, the generated dataset enhances the general reasoning capabilities of multimodal large language models, yielding accuracy improvements of 2.8%-4.8% in statistics, arithmetic, algebraic, and numerical tasks with non-geometric input images of MathVista and MathVerse, along with 2.4%-3.9% improvements in Art, Design, Tech, and Engineering tasks in MMMU.

As SE(3)-equivariant graph neural networks mature as a core tool for 3D atomistic modeling, improving their efficiency, expressivity, and physical consistency has become a central challenge for large-scale applications. In this work, we introduce EquiformerV3, the third generation of the SE(3)-equivariant graph attention Transformer, designed to advance all three dimensions: efficiency, expressivity, and generality. Building on EquiformerV2, we have the following three key advances. First, we optimize the software implementation, achieving 1.75times speedup. Second, we introduce simple and effective modifications to EquiformerV2, including equivariant merged layer normalization, improved feedforward network hyper-parameters, and attention with smooth radius cutoff. Third, we propose SwiGLU-S^2 activations to incorporate many-body interactions for better theoretical expressivity and to preserve strict equivariance while reducing the complexity of sampling S^2 grids. Together, SwiGLU-S^2 activations and smooth-cutoff attention enable accurate modeling of smoothly varying potential energy surfaces (PES), generalizing EquiformerV3 to tasks requiring energy-conserving simulations and higher-order derivatives of PES. With these improvements, EquiformerV3 trained with the auxiliary task of denoising non-equilibrium structures (DeNS) achieves state-of-the-art results on OC20, OMat24, and Matbench Discovery.

Generative models have achieved success in producing semantically plausible 2D images, but it remains challenging in 3D generation due to the absence of spatial geometry constraints. Typically, existing methods utilize geometric features as conditions to enhance spatial awareness. However, these methods can only model relative relationships and are prone to scale inconsistency of absolute geometry. Thus, we argue that semantic information and absolute geometry empower 3D cognition, thereby enabling controllable 3D generation for the physical world. In this work, we propose Cog2Gen3D, a 3D cognition-guided diffusion framework for 3D generation. Our model is guided by three key designs: 1) Cognitive Feature Embeddings. We encode different modalities into semantic and geometric representations and further extract logical representations. 2) 3D Latent Cognition Graph. We structure different representations into dual-stream semantic-geometric graphs and fuse them via common-based cross-attention to obtain a 3D cognition graph. 3) Cognition-Guided Latent Diffusion. We leverage the fused 3D cognition graph as the condition to guide the latent diffusion process for 3D Gaussian generation. Under this unified framework, the 3D cognition graph ensures the physical plausibility and structural rationality of 3D generation. Moreover, we construct a validation subset based on the Marble World Labs. Extensive experiments demonstrate that our Cog2Gen3D significantly outperforms existing methods in both semantic fidelity and geometric plausibility.

Synthetic data is crucial for advancing autonomous driving (AD) systems, yet current state-of-the-art video generation models, despite their visual realism, suffer from subtle geometric distortions that limit their utility for downstream perception tasks. We identify and quantify this critical issue, demonstrating a significant performance gap in 3D object detection when using synthetic versus real data. To address this, we introduce Reinforcement Learning with Geometric Feedback (RLGF), RLGF uniquely refines video diffusion models by incorporating rewards from specialized latent-space AD perception models. Its core components include an efficient Latent-Space Windowing Optimization technique for targeted feedback during diffusion, and a Hierarchical Geometric Reward (HGR) system providing multi-level rewards for point-line-plane alignment, and scene occupancy coherence. To quantify these distortions, we propose GeoScores. Applied to models like DiVE on nuScenes, RLGF substantially reduces geometric errors (e.g., VP error by 21\%, Depth error by 57\%) and dramatically improves 3D object detection mAP by 12.7\%, narrowing the gap to real-data performance. RLGF offers a plug-and-play solution for generating geometrically sound and reliable synthetic videos for AD development.

We introduce methods for obtaining pretrained Geometric Neural Operators (GNPs) that can serve as basal foundation models for use in obtaining geometric features. These can be used within data processing pipelines for machine learning tasks and numerical methods. We show how our GNPs can be trained to learn robust latent representations for the differential geometry of point-clouds to provide estimates of metric, curvature, and other shape-related features. We demonstrate how our pre-trained GNPs can be used (i) to estimate the geometric properties of surfaces of arbitrary shape and topologies with robustness in the presence of noise, (ii) to approximate solutions of geometric partial differential equations (PDEs) on manifolds, and (iii) to solve equations for shape deformations such as curvature driven flows. We release codes and weights for using GNPs in the package geo_neural_op. This allows for incorporating our pre-trained GNPs as components for reuse within existing and new data processing pipelines. The GNPs also can be used as part of numerical solvers involving geometry or as part of methods for performing inference and other geometric tasks.

Human motion generation is often learned in Euclidean spaces, although valid motions follow structured non-Euclidean geometry. We present Riemannian Motion Generation (RMG), a unified framework that represents motion on a product manifold and learns dynamics via Riemannian flow matching. RMG factorizes motion into several manifold factors, yielding a scale-free representation with intrinsic normalization, and uses geodesic interpolation, tangent-space supervision, and manifold-preserving ODE integration for training and sampling. On HumanML3D, RMG achieves state-of-the-art FID in the HumanML3D format (0.043) and ranks first on all reported metrics under the MotionStreamer format. On MotionMillion, it also surpasses strong baselines (FID 5.6, R@1 0.86). Ablations show that the compact T+R (translation + rotations) representation is the most stable and effective, highlighting geometry-aware modeling as a practical and scalable route to high-fidelity motion generation.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

We introduce a new intrinsic measure of local curvature on point-cloud data called diffusion curvature. Our measure uses the framework of diffusion maps, including the data diffusion operator, to structure point cloud data and define local curvature based on the laziness of a random walk starting at a point or region of the data. We show that this laziness directly relates to volume comparison results from Riemannian geometry. We then extend this scalar curvature notion to an entire quadratic form using neural network estimations based on the diffusion map of point-cloud data. We show applications of both estimations on toy data, single-cell data, and on estimating local Hessian matrices of neural network loss landscapes.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

Videos inherently represent 2D projections of a dynamic 3D world. However, our analysis suggests that video diffusion models trained solely on raw video data often fail to capture meaningful geometric-aware structure in their learned representations. To bridge this gap between video diffusion models and the underlying 3D nature of the physical world, we propose Geometry Forcing, a simple yet effective method that encourages video diffusion models to internalize latent 3D representations. Our key insight is to guide the model's intermediate representations toward geometry-aware structure by aligning them with features from a pretrained geometric foundation model. To this end, we introduce two complementary alignment objectives: Angular Alignment, which enforces directional consistency via cosine similarity, and Scale Alignment, which preserves scale-related information by regressing unnormalized geometric features from normalized diffusion representation. We evaluate Geometry Forcing on both camera view-conditioned and action-conditioned video generation tasks. Experimental results demonstrate that our method substantially improves visual quality and 3D consistency over the baseline methods. Project page: https://GeometryForcing.github.io.

Geometry problem solving (GPS) represents a critical frontier in artificial intelligence, with profound applications in education, computer-aided design, and computational graphics. Despite its significance, automating GPS remains challenging due to the dual demands of spatial understanding and rigorous logical reasoning. Recent advances in large models have enabled notable breakthroughs, particularly for SAT-level problems, yet the field remains fragmented across methodologies, benchmarks, and evaluation frameworks. This survey systematically synthesizes GPS advancements through three core dimensions: (1) benchmark construction, (2) textual and diagrammatic parsing, and (3) reasoning paradigms. We further propose a unified analytical paradigm, assess current limitations, and identify emerging opportunities to guide future research toward human-level geometric reasoning, including automated benchmark generation and interpretable neuro-symbolic integration.

Spider webs are incredible biological structures, comprising thin but strong silk filament and arranged into complex hierarchical architectures with striking mechanical properties (e.g., lightweight but high strength, achieving diverse mechanical responses). While simple 2D orb webs can easily be mimicked, the modeling and synthesis of 3D-based web structures remain challenging, partly due to the rich set of design features. Here we provide a detailed analysis of the heterogenous graph structures of spider webs, and use deep learning as a way to model and then synthesize artificial, bio-inspired 3D web structures. The generative AI models are conditioned based on key geometric parameters (including average edge length, number of nodes, average node degree, and others). To identify graph construction principles, we use inductive representation sampling of large experimentally determined spider web graphs, to yield a dataset that is used to train three conditional generative models: 1) An analog diffusion model inspired by nonequilibrium thermodynamics, with sparse neighbor representation, 2) a discrete diffusion model with full neighbor representation, and 3) an autoregressive transformer architecture with full neighbor representation. All three models are scalable, produce complex, de novo bio-inspired spider web mimics, and successfully construct graphs that meet the design objectives. We further propose algorithm that assembles web samples produced by the generative models into larger-scale structures based on a series of geometric design targets, including helical and parametric shapes, mimicking, and extending natural design principles towards integration with diverging engineering objectives. Several webs are manufactured using 3D printing and tested to assess mechanical properties.

We present a high-performance system for automatic differentiation (AD) of functions defined on triangle meshes that exploits the inherent sparsity and locality of mesh-based energy functions to achieve fast gradient and Hessian computation on the GPU. Our system is designed around per-element forward-mode differentiation, enabling all local computations to remain in GPU registers or shared memory. Unlike reverse-mode approaches that construct and traverse global computation graphs, our method performs differentiation on the fly, minimizing memory traffic and avoiding global synchronization. Our programming model allows users to define local energy terms while the system handles parallel evaluation, derivative computation, and sparse Hessian assembly. We benchmark our system on a range of applications--cloth simulation, surface parameterization, mesh smoothing, and spherical manifold optimization. We achieve a geometric mean speedup of 6.2x over optimized PyTorch implementations for second-order derivatives, and 2.76x speedup for Hessian-vector products. For first-order derivatives, our system is 6.38x, 2.89x, and 1.98x faster than Warp, JAX, and Dr.JIT, respectively, while remaining on par with hand-written derivatives.

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they enforce symmetries via the model architecture, which often reduces their expressivity, scalability and comprehensibility. In this paper, we introduce (1) a flexible framework relying on stochastic frame-averaging (SFA) to make any model E(3)-equivariant or invariant through data transformations. (2) FAENet: a simple, fast and expressive GNN, optimized for SFA, that processes geometric information without any symmetrypreserving design constraints. We prove the validity of our method theoretically and empirically demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X). A package implementation is available at https://faenet.readthedocs.io.

This paper concerns the question of how AI systems encode semantic structure into the geometric structure of their representation spaces. The motivating observation of this paper is that the natural geometry of these representation spaces should reflect the way models use representations to produce behavior. We focus on the important special case of representations that define softmax distributions. In this case, we argue that the natural geometry is information geometry. Our focus is on the role of information geometry on semantic encoding and the linear representation hypothesis. As an illustrative application, we develop "dual steering", a method for robustly steering representations to exhibit a particular concept using linear probes. We prove that dual steering optimally modifies the target concept while minimizing changes to off-target concepts. Empirically, we find that dual steering enhances the controllability and stability of concept manipulation.

We develop a novel policy synthesis algorithm, RMPflow, based on geometrically consistent transformations of Riemannian Motion Policies (RMPs). RMPs are a class of reactive motion policies designed to parameterize non-Euclidean behaviors as dynamical systems in intrinsically nonlinear task spaces. Given a set of RMPs designed for individual tasks, RMPflow can consistently combine these local policies to generate an expressive global policy, while simultaneously exploiting sparse structure for computational efficiency. We study the geometric properties of RMPflow and provide sufficient conditions for stability. Finally, we experimentally demonstrate that accounting for the geometry of task policies can simplify classically difficult problems, such as planning through clutter on high-DOF manipulation systems.

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

Despite recent advances in multimodal reasoning, representing auxiliary geometric constructions remains a fundamental challenge for multimodal large language models (MLLMs). Such constructions are absent from the original diagram and must be introduced before theorems apply. Existing approaches predominantly rely on explicit construction paradigms, including text-based geometric specification, visual-token interleaving during reasoning, and tool-augmented geometric execution. However, these methods either fail to faithfully represent complex spatial relationships, incur representation mismatch between discrete symbols and continuous geometric structures, or rely on external capabilities that hinder end-to-end optimization. To address these limitations, we propose LatentGeo, a framework that learns continuous latent visual representations to internalize auxiliary geometric constructions without pixel-level rendering or external executors. We design a three-stage curriculum that progressively aligns and internalizes these latent representations through auxiliary visual supervision, followed by LaGDPO, a latent-aware reinforcement learning procedure that stabilizes latent representations during policy optimization while improving end-task correctness. To systematically evaluate construction-centric representation quality, we introduce GeoAux, a new benchmark targeting visually dependent geometry problems, and conduct experiments on GeoAux and MathVerse. Results show that LatentGeo achieves substantial gains on geometric reasoning tasks, particularly those requiring auxiliary constructions. Extensive analyses and ablation studies further validate the effectiveness of each component in our framework.

Vision-Language Models (VLMs) have shown remarkable capabilities in spatial reasoning, yet they remain fundamentally limited to qualitative precision and lack the computational precision required for real-world robotics. Current approaches fail to leverage metric cues from depth sensors and camera calibration, instead reducing geometric problems to pattern recognition tasks that cannot deliver the centimeter-level accuracy essential for robotic manipulation. We present TIGeR (Tool-Integrated Geometric Reasoning), a novel framework that transforms VLMs from perceptual estimators to geometric computers by enabling them to generate and execute precise geometric computations through external tools. Rather than attempting to internalize complex geometric operations within neural networks, TIGeR empowers models to recognize geometric reasoning requirements, synthesize appropriate computational code, and invoke specialized libraries for exact calculations. To support this paradigm, we introduce TIGeR-300K, a comprehensive tool-invocation-oriented dataset covering point transformations, pose estimation, and spatial compatibility verification, complete with tool invocation sequences and intermediate computations. Through a two-stage training pipeline combining supervised fine-tuning (SFT) and reinforcement fine-tuning (RFT) with our proposed hierarchical reward design, TIGeR achieves SOTA performance on geometric reasoning benchmarks while demonstrating centimeter-level precision in real-world robotic manipulation tasks.

We study optimization problems on Hadamard manifolds, motivated by recent advances in geometric approaches to optimization on curved spaces, particularly those involving the structure of Busemann functions. We introduce a projection based variant of the proximal point algorithm, termed the Busemann hybrid projection proximal point algorithm, which replaces Euclidean hyperplanes with horospheres defined via convex Busemann functions. The algorithm performs projections in closed form using the gradients of these functions, resulting in a geometrically intrinsic scheme that requires no tangent space linear solves. We allow for inexact subgradient evaluations and prove global convergence under controlled inexactness, with a relative error level strictly below one. We establish a Fejér type descent and sublinear complexity with a rate proportional to the inverse square root of the iteration count, and show that the exact variant coincides with the classical Riemannian proximal point algorithm. The framework clarifies the role of Busemann based subdifferentials in optimization on spaces of nonpositive curvature.

Geometric diagrams are critical in conveying mathematical and scientific concepts, yet traditional diagram generation methods are often manual and resource-intensive. While text-to-image generation has made strides in photorealistic imagery, creating accurate geometric diagrams remains a challenge due to the need for precise spatial relationships and the scarcity of geometry-specific datasets. This paper presents MagicGeo, a training-free framework for generating geometric diagrams from textual descriptions. MagicGeo formulates the diagram generation process as a coordinate optimization problem, ensuring geometric correctness through a formal language solver, and then employs coordinate-aware generation. The framework leverages the strong language translation capability of large language models, while formal mathematical solving ensures geometric correctness. We further introduce MagicGeoBench, a benchmark dataset of 220 geometric diagram descriptions, and demonstrate that MagicGeo outperforms current methods in both qualitative and quantitative evaluations. This work provides a scalable, accurate solution for automated diagram generation, with significant implications for educational and academic applications.

Generalization, the ability to perform well beyond the training context, is a hallmark of biological and artificial intelligence, yet anticipating unseen failures remains a central challenge. Conventional approaches often take a ``bottom-up'' mechanistic route by reverse-engineering interpretable features or circuits to build explanatory models. While insightful, these methods often struggle to provide the high-level, predictive signals for anticipating failure in real-world deployment. Here, we propose using a ``top-down'' approach to studying generalization failures inspired by medical biomarkers: identifying system-level measurements that serve as robust indicators of a model's future performance. Rather than mapping out detailed internal mechanisms, we systematically design and test network markers to probe structure, function links, identify prognostic indicators, and validate predictions in real-world settings. In image classification, we find that task-relevant geometric properties of in-distribution (ID) object manifolds consistently forecast poor out-of-distribution (OOD) generalization. In particular, reductions in two geometric measures, effective manifold dimensionality and utility, predict weaker OOD performance across diverse architectures, optimizers, and datasets. We apply this finding to transfer learning with ImageNet-pretrained models. We consistently find that the same geometric patterns predict OOD transfer performance more reliably than ID accuracy. This work demonstrates that representational geometry can expose hidden vulnerabilities, offering more robust guidance for model selection and AI interpretability.

We revisit the geometric theory of defects. In the differential-geometric models of defects that have been adopted since the 1950s, dislocations have been associated with torsion, disclinations with the full curvature, and point defects with the first kind trace of non-metricity. The mainstream formulation exhibits several conceptual and technical shortcomings, most notably a hierarchy inconsistency, the non-exictence of a genuine metric formulation, and the potential emergence of Ostrogradsky-type instabilities. These issues have motivated us to develop a new framework, namely a generalized teleparallel geometric theory of defects. In our model, dislocations are identified with the trace of torsion, disclinations with the second kind trace of the non-metricity, and point defects with the first kind trace of the non-metricity. In addition, we retain the scalar part torsion as a free parameter for describing some possible unknown degrees of freedom in the theory of defects. The proposed geometric theory of defects is free from all of the aforementioned drawbacks and is therefore worthy of further investigation. To ensure the coherence and completeness of the discussion, we begin our analysis with elastic deformations, then summarize the existing metric-affine geometric theory of defects, and finally proceed to our original contribution, namely the new theory introduced here. We formulate the entire theory in Eulerian coordinates. Naturally, all results can be reformulated in Lagrangian coordinates as well. All analyses and formulae are expressed in the language of exterior algebra and are carried out in coordinate-independent orthonormal frames.

Mathematical geometric reasoning is essential for scientific discovery and educational development, requiring precise logic and rigorous formal verification. While recent advances in Multimodal Large Language Models (MLLMs) have improved reasoning tasks, existing models typically struggle with formal geometric reasoning, particularly when dynamically constructing and verifying auxiliary geometric elements. To address these challenges, we introduce Geoint-R1, a multimodal reasoning framework designed to generate formally verifiable geometric solutions from textual descriptions and visual diagrams. Geoint-R1 uniquely integrates auxiliary elements construction, formal reasoning represented via Lean4, and interactive visualization. To systematically evaluate and advance formal geometric reasoning, we propose the Geoint benchmark, comprising 1,885 rigorously annotated geometry problems across diverse topics such as plane, spatial, and solid geometry. Each problem includes structured textual annotations, precise Lean4 code for auxiliary constructions, and detailed solution steps verified by experts. Extensive experiments demonstrate that Geoint-R1 significantly surpasses existing multimodal and math-specific reasoning models, particularly on challenging problems requiring explicit auxiliary element constructions.

Despite their proficiency in general tasks, Multi-modal Large Language Models (MLLMs) struggle with automatic Geometry Problem Solving (GPS), which demands understanding diagrams, interpreting symbols, and performing complex reasoning. This limitation arises from their pre-training on natural images and texts, along with the lack of automated verification in the problem-solving process. Besides, current geometric specialists are limited by their task-specific designs, making them less effective for broader geometric problems. To this end, we present GeoX, a multi-modal large model focusing on geometric understanding and reasoning tasks. Given the significant differences between geometric diagram-symbol and natural image-text, we introduce unimodal pre-training to develop a diagram encoder and symbol decoder, enhancing the understanding of geometric images and corpora. Furthermore, we introduce geometry-language alignment, an effective pre-training paradigm that bridges the modality gap between unimodal geometric experts. We propose a Generator-And-Sampler Transformer (GS-Former) to generate discriminative queries and eliminate uninformative representations from unevenly distributed geometric signals. Finally, GeoX benefits from visual instruction tuning, empowering it to take geometric images and questions as input and generate verifiable solutions. Experiments show that GeoX outperforms both generalists and geometric specialists on publicly recognized benchmarks, such as GeoQA, UniGeo, Geometry3K, and PGPS9k.

Standard training metrics like loss fail to explain the emergence of complex capabilities in large language models. We take a spectral approach to investigate the geometry of learned representations across pretraining and post-training, measuring effective rank (RankMe) and eigenspectrum decay (α-ReQ). With OLMo (1B-7B) and Pythia (160M-12B) models, we uncover a consistent non-monotonic sequence of three geometric phases during autoregressive pretraining. The initial "warmup" phase exhibits rapid representational collapse. This is followed by an "entropy-seeking" phase, where the manifold's dimensionality expands substantially, coinciding with peak n-gram memorization. Subsequently, a "compression-seeking" phase imposes anisotropic consolidation, selectively preserving variance along dominant eigendirections while contracting others, a transition marked with significant improvement in downstream task performance. We show these phases can emerge from a fundamental interplay of cross-entropy optimization under skewed token frequencies and representational bottlenecks (d ll |V|). Post-training further transforms geometry: SFT and DPO drive "entropy-seeking" dynamics to integrate specific instructional or preferential data, improving in-distribution performance while degrading out-of-distribution robustness. Conversely, RLVR induces "compression-seeking", enhancing reward alignment but reducing generation diversity.

Achieving stable and energy-efficient locomotion is essential for humanoid robots to operate continuously in real-world applications. Existing MPC and RL approaches often rely on energy-related metrics embedded within a multi-objective optimization framework, which require extensive hyperparameter tuning and often result in suboptimal policies. To address these challenges, we propose ECO (Energy-Constrained Optimization), a constrained RL framework that separates energy-related metrics from rewards, reformulating them as explicit inequality constraints. This method provides a clear and interpretable physical representation of energy costs, enabling more efficient and intuitive hyperparameter tuning for improved energy efficiency. ECO introduces dedicated constraints for energy consumption and reference motion, enforced by the Lagrangian method, to achieve stable, symmetric, and energy-efficient walking for humanoid robots. We evaluated ECO against MPC, standard RL with reward shaping, and four state-of-the-art constrained RL methods. Experiments, including sim-to-sim and sim-to-real transfers on the kid-sized humanoid robot BRUCE, demonstrate that ECO significantly reduces energy consumption compared to baselines while maintaining robust walking performance. These results highlight a substantial advancement in energy-efficient humanoid locomotion. All experimental demonstrations can be found on the project website: https://sites.google.com/view/eco-humanoid.

Building AI systems that can plan, act, and create in the physical world requires more than pattern recognition. Such systems must understand the causal mechanisms and constraints governing physical processes in order to guide sequential decisions. This capability relies on internal representations, analogous to an internal language model, that relate observations, actions, and resulting environmental changes. However, many existing benchmarks treat visual perception and programmatic reasoning as separate problems, focusing either on visual recognition or on symbolic tasks. The domain of origami provides a natural testbed that integrates these modalities. Constructing shapes through folding operations requires visual perception, reasoning about geometric and physical constraints, and sequential planning, while remaining sufficiently structured for systematic evaluation. We introduce OrigamiBench, an interactive benchmark in which models iteratively propose folds and receive feedback on physical validity and similarity to a target configuration. Experiments with modern vision-language models show that scaling model size alone does not reliably produce causal reasoning about physical transformations. Models fail to generate coherent multi-step folding strategies, suggesting that visual and language representations remain weakly integrated.

Accelerating material discovery holds the potential to greatly help mitigate the climate crisis. Discovering new solid-state materials such as electrocatalysts, super-ionic conductors or photovoltaic materials can have a crucial impact, for instance, in improving the efficiency of renewable energy production and storage. In this paper, we introduce Crystal-GFN, a generative model of crystal structures that sequentially samples structural properties of crystalline materials, namely the space group, composition and lattice parameters. This domain-inspired approach enables the flexible incorporation of physical and structural hard constraints, as well as the use of any available predictive model of a desired physicochemical property as an objective function. To design stable materials, one must target the candidates with the lowest formation energy. Here, we use as objective the formation energy per atom of a crystal structure predicted by a new proxy machine learning model trained on MatBench. The results demonstrate that Crystal-GFN is able to sample highly diverse crystals with low (median -3.1 eV/atom) predicted formation energy.

A Sheaf Neural Network (SNN) is a type of Graph Neural Network (GNN) that operates on a sheaf, an object that equips a graph with vector spaces over its nodes and edges and linear maps between these spaces. SNNs have been shown to have useful theoretical properties that help tackle issues arising from heterophily and over-smoothing. One complication intrinsic to these models is finding a good sheaf for the task to be solved. Previous works proposed two diametrically opposed approaches: manually constructing the sheaf based on domain knowledge and learning the sheaf end-to-end using gradient-based methods. However, domain knowledge is often insufficient, while learning a sheaf could lead to overfitting and significant computational overhead. In this work, we propose a novel way of computing sheaves drawing inspiration from Riemannian geometry: we leverage the manifold assumption to compute manifold-and-graph-aware orthogonal maps, which optimally align the tangent spaces of neighbouring data points. We show that this approach achieves promising results with less computational overhead when compared to previous SNN models. Overall, this work provides an interesting connection between algebraic topology and differential geometry, and we hope that it will spark future research in this direction.

We propose GeoUni, the first unified geometry expert model capable of generating problem solutions and diagrams within a single framework in a way that enables the creation of unique and individualized geometry problems. Traditionally, solving geometry problems and generating diagrams have been treated as separate tasks in machine learning, with no models successfully integrating both to support problem creation. However, we believe that mastery in geometry requires frictionless integration of all of these skills, from solving problems to visualizing geometric relationships, and finally, crafting tailored problems. Our extensive experiments demonstrate that GeoUni, with only 1.5B parameters, achieves performance comparable to larger models such as DeepSeek-R1 with 671B parameters in geometric reasoning tasks. GeoUni also excels in generating precise geometric diagrams, surpassing both text-to-image models and unified models, including the GPT-4o image generation. Most importantly, GeoUni is the only model capable of successfully generating textual problems with matching diagrams based on specific knowledge points, thus offering a wider range of capabilities that extend beyond current models.

Recent advancements in video generation have enabled the development of ``world models'' capable of simulating potential futures for robotics and planning. However, specifying precise goals for these models remains a challenge; text instructions are often too abstract to capture physical nuances, while target images are frequently infeasible to specify for dynamic tasks. To address this, we introduce Goal Force, a novel framework that allows users to define goals via explicit force vectors and intermediate dynamics, mirroring how humans conceptualize physical tasks. We train a video generation model on a curated dataset of synthetic causal primitives-such as elastic collisions and falling dominos-teaching it to propagate forces through time and space. Despite being trained on simple physics data, our model exhibits remarkable zero-shot generalization to complex, real-world scenarios, including tool manipulation and multi-object causal chains. Our results suggest that by grounding video generation in fundamental physical interactions, models can emerge as implicit neural physics simulators, enabling precise, physics-aware planning without reliance on external engines. We release all datasets, code, model weights, and interactive video demos at our project page.

Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost associated with accurate quantum chemistry calculations. Machine learning foundation potentials (FPs) trained on extensive density functional theory (DFT) calculations offer a computationally efficient alternative. Here, we benchmark the MACE-OMol-0 and UMA FPs against a hierarchy of DFT functionals for predicting experimental molecular redox potentials for both electron transfer (ET) and proton-coupled electron transfer (PCET) reactions. We find that these FPs achieve exceptional accuracy for PCET processes, rivaling their target DFT method. However, the performance is diminished for ET reactions, particularly for multi-electron transfers involving reactive ions that are underrepresented in the OMol25 training data, revealing a key out-of-distribution limitation. To overcome this, we propose an optimal hybrid workflow that uses the FPs for efficient geometry optimization and thermochemical analysis, followed by a crucial single-point DFT energy refinement and an implicit solvation correction. This pragmatic approach provides a robust and scalable strategy for accelerating high-throughput virtual screening in sustainable chemistry.

The success of machine learning algorithms generally depends on data representation, and we hypothesize that this is because different representations can entangle and hide more or less the different explanatory factors of variation behind the data. Although specific domain knowledge can be used to help design representations, learning with generic priors can also be used, and the quest for AI is motivating the design of more powerful representation-learning algorithms implementing such priors. This paper reviews recent work in the area of unsupervised feature learning and deep learning, covering advances in probabilistic models, auto-encoders, manifold learning, and deep networks. This motivates longer-term unanswered questions about the appropriate objectives for learning good representations, for computing representations (i.e., inference), and the geometrical connections between representation learning, density estimation and manifold learning.

Neural simulators promise efficient surrogates for physics simulation, but scaling them is bottlenecked by the prohibitive cost of generating high-fidelity training data. Pre-training on abundant off-the-shelf geometries offers a natural alternative, yet faces a fundamental gap: supervision on static geometry alone ignores dynamics and can lead to negative transfer on physics tasks. We present GeoPT, a unified pre-trained model for general physics simulation based on lifted geometric pre-training. The core idea is to augment geometry with synthetic dynamics, enabling dynamics-aware self-supervision without physics labels. Pre-trained on over one million samples, GeoPT consistently improves industrial-fidelity benchmarks spanning fluid mechanics for cars, aircraft, and ships, and solid mechanics in crash simulation, reducing labeled data requirements by 20-60% and accelerating convergence by 2times. These results show that lifting with synthetic dynamics bridges the geometry-physics gap, unlocking a scalable path for neural simulation and potentially beyond. Code is available at https://github.com/Physics-Scaling/GeoPT.

Sphere packing, Hilbert's eighteenth problem, asks for the densest arrangement of congruent spheres in n-dimensional Euclidean space. Although relevant to areas such as cryptography, crystallography, and medical imaging, the problem remains unresolved: beyond a few special dimensions, neither optimal packings nor tight upper bounds are known. Even a major breakthrough in dimension n=8, later recognised with a Fields Medal, underscores its difficulty. A leading technique for upper bounds, the three-point method, reduces the problem to solving large, high-precision semidefinite programs (SDPs). Because each candidate SDP may take days to evaluate, standard data-intensive AI approaches are infeasible. We address this challenge by formulating SDP construction as a sequential decision process, the SDP game, in which a policy assembles SDP formulations from a set of admissible components. Using a sample-efficient model-based framework that combines Bayesian optimisation with Monte Carlo Tree Search, we obtain new state-of-the-art upper bounds in dimensions 4-16, showing that model-based search can advance computational progress in longstanding geometric problems. Together, these results demonstrate that sample-efficient, model-based search can make tangible progress on mathematically rigid, evaluation limited problems, pointing towards a complementary direction for AI-assisted discovery beyond large-scale LLM-driven exploration.

Exploration is essential for solving complex Reinforcement Learning (RL) tasks. Maximum State-Visitation Entropy (MSVE) formulates the exploration problem as a well-defined policy optimization problem whose solution aims at visiting all states as uniformly as possible. This is in contrast to standard uncertainty-based approaches where exploration is transient and eventually vanishes. However, existing approaches to MSVE are theoretically justified only for discrete state-spaces as they are oblivious to the geometry of continuous domains. We address this challenge by introducing Geometric Entropy Maximisation (GEM), a new algorithm that maximises the geometry-aware Shannon entropy of state-visits in both discrete and continuous domains. Our key theoretical contribution is casting geometry-aware MSVE exploration as a tractable problem of optimising a simple and novel noise-contrastive objective function. In our experiments, we show the efficiency of GEM in solving several RL problems with sparse rewards, compared against other deep RL exploration approaches.

We propose Riemannian Flow Matching (RFM), a simple yet powerful framework for training continuous normalizing flows on manifolds. Existing methods for generative modeling on manifolds either require expensive simulation, are inherently unable to scale to high dimensions, or use approximations for limiting quantities that result in biased training objectives. Riemannian Flow Matching bypasses these limitations and offers several advantages over previous approaches: it is simulation-free on simple geometries, does not require divergence computation, and computes its target vector field in closed-form. The key ingredient behind RFM is the construction of a relatively simple premetric for defining target vector fields, which encompasses the existing Euclidean case. To extend to general geometries, we rely on the use of spectral decompositions to efficiently compute premetrics on the fly. Our method achieves state-of-the-art performance on many real-world non-Euclidean datasets, and we demonstrate tractable training on general geometries, including triangular meshes with highly non-trivial curvature and boundaries.

Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enabling direct evaluation of energies and forces from their predictions. However, despite their physical grounding, existing Hamiltonian models are evaluated mainly by reconstruction metrics, leaving it unclear how well they perform as energy-force predictors. We address this gap with a benchmark that computes energies and forces directly from predicted Hamiltonians. Within this framework, we propose QHFlow2, a state-of-the-art Hamiltonian model with an SO(2)-equivariant backbone and a two-stage edge update. QHFlow2 achieves 40% lower Hamiltonian error than the previous best model with fewer parameters. Under direct evaluation on MD17/rMD17, it is the first Hamiltonian model to reach NequIP-level force accuracy while achieving up to 20times lower energy MAE. On QH9, QHFlow2 reduces energy error by up to 20times compared to MACE. Finally, we demonstrate that QHFlow2 exhibits consistent scaling behavior with respect to model capacity and data, and that improvements in Hamiltonian accuracy effectively translate into more accurate energy and force computations.

Shape assembly aims to reassemble parts (or fragments) into a complete object, which is a common task in our daily life. Different from the semantic part assembly (e.g., assembling a chair's semantic parts like legs into a whole chair), geometric part assembly (e.g., assembling bowl fragments into a complete bowl) is an emerging task in computer vision and robotics. Instead of semantic information, this task focuses on geometric information of parts. As the both geometric and pose space of fractured parts are exceptionally large, shape pose disentanglement of part representations is beneficial to geometric shape assembly. In our paper, we propose to leverage SE(3) equivariance for such shape pose disentanglement. Moreover, while previous works in vision and robotics only consider SE(3) equivariance for the representations of single objects, we move a step forward and propose leveraging SE(3) equivariance for representations considering multi-part correlations, which further boosts the performance of the multi-part assembly. Experiments demonstrate the significance of SE(3) equivariance and our proposed method for geometric shape assembly. Project page: https://crtie.github.io/SE-3-part-assembly/

We present Symphony, an E(3)-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree E(3)-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models.

We present NoReGeo, a novel benchmark designed to evaluate the intrinsic geometric understanding of large language models (LLMs) without relying on reasoning or algebraic computation. Unlike existing benchmarks that primarily assess models' proficiency in reasoning-based geometry-where solutions are derived using algebraic methods-NoReGeo focuses on evaluating whether LLMs can inherently encode spatial relationships and recognize geometric properties directly. Our benchmark comprises 2,500 trivial geometric problems spanning 25 categories, each carefully crafted to be solvable purely through native geometric understanding, assuming known object locations. We assess a range of state-of-the-art models on NoReGeo, including frontier models like GPT-4, observing that even the most advanced systems achieve an overall maximum of 65% accuracy in binary classification tasks. Further, our ablation experiments demonstrate that such geometric understanding does not emerge through fine-tuning alone, indicating that effective training for geometric comprehension requires a specialized approach from the outset. Our findings highlight a significant gap in current LLMs' ability to natively grasp geometric concepts, providing a foundation for future research toward models with true geometric cognition.

Simulating physical systems governed by Lagrangian dynamics often entails solving partial differential equations (PDEs) over high-resolution spatial domains, leading to significant computational expense. Reduced-order modeling (ROM) mitigates this cost by evolving low-dimensional latent representations of the underlying system. While neural ROMs enable querying solutions from latent states at arbitrary spatial points, their latent states typically represent the global domain and struggle to capture localized, highly dynamic behaviors such as fluids. We propose a sampling-based reduction framework that evolves Lagrangian systems directly in physical space over the particles themselves, reducing the number of active degrees of freedom via data-driven neural PDE operators. To enable querying at arbitrary spatial locations, we introduce a learnable kernel parameterization that uses local spatial information from time-evolved sample particles to infer the underlying solution manifold. Empirically, our approach achieves a 6.6x to 32x reduction in input dimensionality while maintaining high-fidelity evaluations across diverse Lagrangian regimes, including fluid flows, granular media, and elastoplastic dynamics. We refer to this framework as GIOROM (Geometry-Informed Reduced-Order Modeling). All code and data are available at: https://github.com/HrishikeshVish/GIOROM

Existing Large Multimodal Models (LMMs) struggle with mathematical geometric reasoning due to a lack of high-quality image-text paired data. Current geometric data generation approaches, which apply preset templates to generate geometric data or use Large Language Models (LLMs) to rephrase questions and answers (Q&A), unavoidably limit data accuracy and diversity. To synthesize higher-quality data, we propose a two-stage Reverse Chain-of-Thought (R-CoT) geometry problem generation pipeline. First, we introduce GeoChain to produce high-fidelity geometric images and corresponding descriptions highlighting relations among geometric elements. We then design a Reverse A&Q method that reasons step-by-step based on the descriptions and generates questions in reverse from the reasoning results. Experiments demonstrate that the proposed method brings significant and consistent improvements on multiple LMM baselines, achieving new performance records in the 2B, 7B, and 8B settings. Notably, R-CoT-8B significantly outperforms previous state-of-the-art open-source mathematical models by 16.6% on MathVista and 9.2% on GeoQA, while also surpassing the closed-source model GPT-4o by an average of 13% across both datasets. The code is available at https://github.com/dle666/R-CoT.

Geometric deep learning, i.e., designing neural networks to handle the ubiquitous geometric data such as point clouds and graphs, have achieved great successes in the last decade. One critical inductive bias is that the model can maintain invariance towards various transformations such as translation, rotation, and scaling. The existing graph neural network (GNN) approaches can only maintain permutation-invariance, failing to guarantee invariance with respect to other transformations. Besides GNNs, other works design sophisticated transformation-invariant layers, which are computationally expensive and difficult to be extended. To solve this problem, we revisit why the existing neural networks cannot maintain transformation invariance when handling geometric data. Our findings show that transformation-invariant and distance-preserving initial representations are sufficient to achieve transformation invariance rather than needing sophisticated neural layer designs. Motivated by these findings, we propose Transformation Invariant Neural Networks (TinvNN), a straightforward and general framework for geometric data. Specifically, we realize transformation-invariant and distance-preserving initial point representations by modifying multi-dimensional scaling before feeding the representations into neural networks. We prove that TinvNN can strictly guarantee transformation invariance, being general and flexible enough to be combined with the existing neural networks. Extensive experimental results on point cloud analysis and combinatorial optimization demonstrate the effectiveness and general applicability of our proposed method. Based on the experimental results, we advocate that TinvNN should be considered a new starting point and an essential baseline for further studies of transformation-invariant geometric deep learning.

Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule generation, surpassing score-based diffusion models. However, diffusion models still lead in property-guided generation. In this work, we introduce PropMolFlow, a novel approach for property-guided molecule generation based on geometry-complete SE(3)-equivariant flow matching. Integrating five different property embedding methods with a Gaussian expansion of scalar properties, PropMolFlow outperforms previous SOTA diffusion models in conditional molecule generation across various properties while preserving the stability and validity of the generated molecules, consistent with its unconditional counterpart. Additionally, it enables faster inference with significantly fewer time steps compared to baseline models. We highlight the importance of validating the properties of generated molecules through DFT calculations performed at the same level of theory as the training data. Specifically, our analysis identifies properties that require DFT validation and others where a pretrained SE(3) geometric vector perceptron regressors provide sufficiently accurate predictions on generated molecules. Furthermore, we introduce a new property metric designed to assess the model's ability to propose molecules with underrepresented property values, assessing its capacity for out-of-distribution generalization. Our findings reveal shortcomings in existing structural metrics, which mistakenly validate open-shell molecules or molecules with invalid valence-charge configurations, underscoring the need for improved evaluation frameworks. Overall, this work paves the way for developing targeted property-guided generation methods, enhancing the design of molecular generative models for diverse applications.

For robots to robustly understand and interact with the physical world, it is highly beneficial to have a comprehensive representation - modelling geometry, physics, and visual observations - that informs perception, planning, and control algorithms. We propose a novel dual Gaussian-Particle representation that models the physical world while (i) enabling predictive simulation of future states and (ii) allowing online correction from visual observations in a dynamic world. Our representation comprises particles that capture the geometrical aspect of objects in the world and can be used alongside a particle-based physics system to anticipate physically plausible future states. Attached to these particles are 3D Gaussians that render images from any viewpoint through a splatting process thus capturing the visual state. By comparing the predicted and observed images, our approach generates visual forces that correct the particle positions while respecting known physical constraints. By integrating predictive physical modelling with continuous visually-derived corrections, our unified representation reasons about the present and future while synchronizing with reality. Our system runs in realtime at 30Hz using only 3 cameras. We validate our approach on 2D and 3D tracking tasks as well as photometric reconstruction quality. Videos are found at https://embodied-gaussians.github.io/.

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.

Existing RGB-based imitation learning approaches typically employ traditional vision encoders such as ResNet or ViT, which lack explicit 3D reasoning capabilities. Recent geometry-grounded vision models, such as VGGT~wang2025vggt, provide robust spatial understanding and are promising candidates to address this limitation. This work investigates the integration of geometry-aware visual representations into robotic manipulation. Our results suggest that incorporating the geometry-aware vision encoder into imitation learning frameworks, including ACT and DP, yields up to 6.5% improvement over standard vision encoders in success rate across single- and bi-manual manipulation tasks in both simulation and real-world settings. Despite these benefits, most geometry-grounded models require high computational cost, limiting their deployment in practical robotic systems. To address this challenge, we propose eVGGT, an efficient geometry-aware encoder distilled from VGGT. eVGGT is nearly 9 times faster and 5 times smaller than VGGT, while preserving strong 3D reasoning capabilities. Code and pretrained models will be released to facilitate further research in geometry-aware robotics.

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.

Geometry problem-solving (GPS), a challenging task requiring both visual comprehension and symbolic reasoning, effectively measures the reasoning capabilities of multimodal large language models (MLLMs). Humans exhibit strong reasoning ability in this task through accurate identification and adaptive application of geometric principles within visual contexts. However, existing benchmarks fail to jointly assess both dimensions of the human-like geometric reasoning mechanism in MLLMs, remaining a critical gap in assessing their ability to tackle GPS. To this end, we introduce GeoSense, the first comprehensive bilingual benchmark designed to systematically evaluate the geometric reasoning abilities of MLLMs through the lens of geometric principles. GeoSense features a five-level hierarchical framework of geometric principles spanning plane and solid geometry, an intricately annotated dataset of 1,789 problems, and an innovative evaluation strategy. Through extensive experiments on GeoSense with various open-source and closed-source MLLMs, we observe that Gemini-2.0-pro-flash performs best, achieving an overall score of 65.3. Our in-depth analysis reveals that the identification and application of geometric principles remain a bottleneck for leading MLLMs, jointly hindering their reasoning abilities. These findings underscore GeoSense's potential to guide future advancements in MLLMs' geometric reasoning capabilities, paving the way for more robust and human-like reasoning in artificial intelligence.

Graph neural networks have recently achieved great successes in predicting quantum mechanical properties of molecules. These models represent a molecule as a graph using only the distance between atoms (nodes). They do not, however, consider the spatial direction from one atom to another, despite directional information playing a central role in empirical potentials for molecules, e.g. in angular potentials. To alleviate this limitation we propose directional message passing, in which we embed the messages passed between atoms instead of the atoms themselves. Each message is associated with a direction in coordinate space. These directional message embeddings are rotationally equivariant since the associated directions rotate with the molecule. We propose a message passing scheme analogous to belief propagation, which uses the directional information by transforming messages based on the angle between them. Additionally, we use spherical Bessel functions and spherical harmonics to construct theoretically well-founded, orthogonal representations that achieve better performance than the currently prevalent Gaussian radial basis representations while using fewer than 1/4 of the parameters. We leverage these innovations to construct the directional message passing neural network (DimeNet). DimeNet outperforms previous GNNs on average by 76% on MD17 and by 31% on QM9. Our implementation is available online.

We report on a new, simple, modular, and flexible approach for automated generation of illustrations for (readable) synthetic geometry proofs. The underlying proofs are generated using the Larus automated prover for coherent logic, and corresponding illustrations are generated in the GCLC language. Animated illustrations are also supported.

Learning a shared policy that guides the locomotion of different agents is of core interest in Reinforcement Learning (RL), which leads to the study of morphology-agnostic RL. However, existing benchmarks are highly restrictive in the choice of starting point and target point, constraining the movement of the agents within 2D space. In this work, we propose a novel setup for morphology-agnostic RL, dubbed Subequivariant Graph RL in 3D environments (3D-SGRL). Specifically, we first introduce a new set of more practical yet challenging benchmarks in 3D space that allows the agent to have full Degree-of-Freedoms to explore in arbitrary directions starting from arbitrary configurations. Moreover, to optimize the policy over the enlarged state-action space, we propose to inject geometric symmetry, i.e., subequivariance, into the modeling of the policy and Q-function such that the policy can generalize to all directions, improving exploration efficiency. This goal is achieved by a novel SubEquivariant Transformer (SET) that permits expressive message exchange. Finally, we evaluate the proposed method on the proposed benchmarks, where our method consistently and significantly outperforms existing approaches on single-task, multi-task, and zero-shot generalization scenarios. Extensive ablations are also conducted to verify our design. Code and videos are available on our project page: https://alpc91.github.io/SGRL/.

Graph Neural Networks (GNN) can capture the geometric properties of neural representations in EEG data. Here we utilise those to study how reinforcement-based motor learning affects neural activity patterns during motor planning, leveraging the inherent graph structure of EEG channels to capture the spatial relationships in brain activity. By exploiting task-specific symmetries, we define different pretraining strategies that not only improve model performance across all participant groups but also validate the robustness of the geometric representations. Explainability analysis based on the graph structures reveals consistent group-specific neural signatures that persist across pretraining conditions, suggesting stable geometric structures in the neural representations associated with motor learning and feedback processing. These geometric patterns exhibit partial invariance to certain task space transformations, indicating symmetries that enable generalisation across conditions while maintaining specificity to individual learning strategies. This work demonstrates how GNNs can uncover the effects of previous outcomes on motor planning, in a complex real-world task, providing insights into the geometric principles governing neural representations. Our experimental design bridges the gap between controlled experiments and ecologically valid scenarios, offering new insights into the organisation of neural representations during naturalistic motor learning, which may open avenues for exploring fundamental principles governing brain activity in complex tasks.