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Dec 26

The Price of Freedom: Exploring Expressivity and Runtime Tradeoffs in Equivariant Tensor Products

E(3)-equivariant neural networks have demonstrated success across a wide range of 3D modelling tasks. A fundamental operation in these networks is the tensor product, which interacts two geometric features in an equivariant manner to create new features. Due to the high computational complexity of the tensor product, significant effort has been invested to optimize the runtime of this operation. For example, Luo et al. (2024) recently proposed the Gaunt tensor product (GTP) which promises a significant speedup. In this work, we provide a careful, systematic analysis of a number of tensor product operations. In particular, we emphasize that different tensor products are not performing the same operation. The reported speedups typically come at the cost of expressivity. We introduce measures of expressivity and interactability to characterize these differences. In addition, we realized the original implementation of GTP can be greatly simplified by directly using a spherical grid at no cost in asymptotic runtime. This spherical grid approach is faster on our benchmarks and in actual training of the MACE interatomic potential by 30%. Finally, we provide the first systematic microbenchmarks of the various tensor product operations. We find that the theoretical runtime guarantees can differ wildly from empirical performance, demonstrating the need for careful application-specific benchmarking. Code is available at https://github.com/atomicarchitects/PriceofFreedom.

  • 4 authors
·
Jun 16

Proposing and solving olympiad geometry with guided tree search

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.

  • 8 authors
·
Dec 13, 2024

Equivariant Graph Attention Networks with Structural Motifs for Predicting Cell Line-Specific Synergistic Drug Combinations

Cancer is the second leading cause of death, with chemotherapy as one of the primary forms of treatment. As a result, researchers are turning to drug combination therapy to decrease drug resistance and increase efficacy. Current methods of drug combination screening, such as in vivo and in vitro, are inefficient due to stark time and monetary costs. In silico methods have become increasingly important for screening drugs, but current methods are inaccurate and generalize poorly to unseen anticancer drugs. In this paper, I employ a geometric deep-learning model utilizing a graph attention network that is equivariant to 3D rotations, translations, and reflections with structural motifs. Additionally, the gene expression of cancer cell lines is utilized to classify synergistic drug combinations specific to each cell line. I compared the proposed geometric deep learning framework to current state-of-the-art (SOTA) methods, and the proposed model architecture achieved greater performance on all 12 benchmark tasks performed on the DrugComb dataset. Specifically, the proposed framework outperformed other SOTA methods by an accuracy difference greater than 28%. Based on these results, I believe that the equivariant graph attention network's capability of learning geometric data accounts for the large performance improvements. The model's ability to generalize to foreign drugs is thought to be due to the structural motifs providing a better representation of the molecule. Overall, I believe that the proposed equivariant geometric deep learning framework serves as an effective tool for virtually screening anticancer drug combinations for further validation in a wet lab environment. The code for this work is made available online at: https://github.com/WeToTheMoon/EGAT_DrugSynergy.

  • 1 authors
·
Nov 7, 2024

Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products

Developing equivariant neural networks for the E(3) group plays an important role in modeling 3D data across real-world applications. Enforcing this equivariance primarily involves the tensor products of irreducible representations (irreps). However, the computational complexity of such operations increases significantly as higher-order tensors are used. In this work, we propose a systematic approach to substantially accelerate the computation of the tensor products of irreps. We mathematically connect the commonly used Clebsch-Gordan coefficients to the Gaunt coefficients, which are integrals of products of three spherical harmonics. Through Gaunt coefficients, the tensor product of irreps becomes equivalent to the multiplication between spherical functions represented by spherical harmonics. This perspective further allows us to change the basis for the equivariant operations from spherical harmonics to a 2D Fourier basis. Consequently, the multiplication between spherical functions represented by a 2D Fourier basis can be efficiently computed via the convolution theorem and Fast Fourier Transforms. This transformation reduces the complexity of full tensor products of irreps from O(L^6) to O(L^3), where L is the max degree of irreps. Leveraging this approach, we introduce the Gaunt Tensor Product, which serves as a new method to construct efficient equivariant operations across different model architectures. Our experiments on the Open Catalyst Project and 3BPA datasets demonstrate both the increased efficiency and improved performance of our approach.

  • 3 authors
·
Jan 18, 2024

UniGeo: Unifying Geometry Logical Reasoning via Reformulating Mathematical Expression

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.

  • 7 authors
·
Dec 5, 2022

CADmium: Fine-Tuning Code Language Models for Text-Driven Sequential CAD Design

Computer-aided design (CAD) is the digital construction of 2D and 3D objects, and is central to a wide range of engineering and manufacturing applications like automobile and aviation. Despite its importance, CAD modeling remains largely a time-intensive, manual task. Recent works have attempted to automate this process with small transformer-based models and handcrafted CAD sequence representations. However, there has been little effort to leverage the potential of large language models (LLMs) for sequential CAD design. In this work, we introduce a new large-scale dataset of more than 170k CAD models annotated with high-quality, human-like descriptions generated with our pipeline based on GPT-4.1. Using this dataset, we fine-tune powerful code-LLMs to generate CAD sequences represented in a JSON-based format from natural language descriptions, demonstrating the viability and effectiveness of this approach for text-conditioned CAD generation. Because simple metrics often fail to reflect the quality of generated objects, we introduce geometric and topological metrics based on sphericity, mean curvature, and Euler characteristic to provide richer structural insights. Our experiments and ablation studies on both synthetic and human-annotated data demonstrate that CADmium is able to automate CAD design, drastically speeding up the design of new objects. The dataset, code, and fine-tuned models are available online.

  • 5 authors
·
Jul 13

GeoQA: A Geometric Question Answering Benchmark Towards Multimodal Numerical Reasoning

Automatic math problem solving has recently attracted increasing attention as a long-standing AI benchmark. In this paper, we focus on solving geometric problems, which requires a comprehensive understanding of textual descriptions, visual diagrams, and theorem knowledge. However, the existing methods were highly dependent on handcraft rules and were merely evaluated on small-scale datasets. Therefore, we propose a Geometric Question Answering dataset GeoQA, containing 4,998 geometric problems with corresponding annotated programs, which illustrate the solving process of the given problems. Compared with another publicly available dataset GeoS, GeoQA is 25 times larger, in which the program annotations can provide a practical testbed for future research on explicit and explainable numerical reasoning. Moreover, we introduce a Neural Geometric Solver (NGS) to address geometric problems by comprehensively parsing multimodal information and generating interpretable programs. We further add multiple self-supervised auxiliary tasks on NGS to enhance cross-modal semantic representation. Extensive experiments on GeoQA validate the effectiveness of our proposed NGS and auxiliary tasks. However, the results are still significantly lower than human performance, which leaves large room for future research. Our benchmark and code are released at https://github.com/chen-judge/GeoQA .

  • 7 authors
·
May 30, 2021

GeoX: Geometric Problem Solving Through Unified Formalized Vision-Language Pre-training

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.

  • 15 authors
·
Dec 16, 2024 2

FormalGeo: An Extensible Formalized Framework for Olympiad Geometric Problem Solving

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.

  • 20 authors
·
Oct 27, 2023

Revisiting Transformation Invariant Geometric Deep Learning: Are Initial Representations All You Need?

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.

  • 5 authors
·
Dec 22, 2021

CraftsMan: High-fidelity Mesh Generation with 3D Native Generation and Interactive Geometry Refiner

We present a novel generative 3D modeling system, coined CraftsMan, which can generate high-fidelity 3D geometries with highly varied shapes, regular mesh topologies, and detailed surfaces, and, notably, allows for refining the geometry in an interactive manner. Despite the significant advancements in 3D generation, existing methods still struggle with lengthy optimization processes, irregular mesh topologies, noisy surfaces, and difficulties in accommodating user edits, consequently impeding their widespread adoption and implementation in 3D modeling software. Our work is inspired by the craftsman, who usually roughs out the holistic figure of the work first and elaborates the surface details subsequently. Specifically, we employ a 3D native diffusion model, which operates on latent space learned from latent set-based 3D representations, to generate coarse geometries with regular mesh topology in seconds. In particular, this process takes as input a text prompt or a reference image and leverages a powerful multi-view (MV) diffusion model to generate multiple views of the coarse geometry, which are fed into our MV-conditioned 3D diffusion model for generating the 3D geometry, significantly improving robustness and generalizability. Following that, a normal-based geometry refiner is used to significantly enhance the surface details. This refinement can be performed automatically, or interactively with user-supplied edits. Extensive experiments demonstrate that our method achieves high efficacy in producing superior-quality 3D assets compared to existing methods. HomePage: https://craftsman3d.github.io/, Code: https://github.com/wyysf-98/CraftsMan

  • 7 authors
·
May 23, 2024 2

SOLIDGEO: Measuring Multimodal Spatial Math Reasoning in Solid Geometry

Geometry is a fundamental branch of mathematics and plays a crucial role in evaluating the reasoning capabilities of multimodal large language models (MLLMs). However, existing multimodal mathematics benchmarks mainly focus on plane geometry and largely ignore solid geometry, which requires spatial reasoning and is more challenging than plane geometry. To address this critical gap, we introduce SolidGeo, the first large-scale benchmark specifically designed to evaluate the performance of MLLMs on mathematical reasoning tasks in solid geometry. SolidGeo consists of 3,113 real-world K-12 and competition-level problems, each paired with visual context and annotated with difficulty levels and fine-grained solid geometry categories. Our benchmark covers a wide range of 3D reasoning subjects such as projection, unfolding, spatial measurement, and spatial vector, offering a rigorous testbed for assessing solid geometry. Through extensive experiments, we observe that MLLMs encounter substantial challenges in solid geometry math tasks, with a considerable performance gap relative to human capabilities on SolidGeo. Moreover, we analyze the performance, inference efficiency and error patterns of various models, offering insights into the solid geometric mathematical reasoning capabilities of MLLMs. We hope SolidGeo serves as a catalyst for advancing MLLMs toward deeper geometric reasoning and spatial intelligence.

  • 9 authors
·
May 27