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Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Machine Learning · Computer Science 2025-05-20 Can Polat , Hasan Kurban , Erchin Serpedin , Mustafa Kurban

Multimodal geometry reasoning requires models to jointly understand visual diagrams and perform structured symbolic inference, yet current vision--language models struggle with complex geometric constructions due to limited training data…

Computer Vision and Pattern Recognition · Computer Science 2026-02-24 Haobo Lin , Tianyi Bai , Chen Chen , Jiajun Zhang , Bohan Zeng , Wentao Zhang , Binhang Yuan

Geometric graph neural networks (GNNs) have emerged as powerful tools for modeling molecular geometry. However, they encounter limitations in effectively capturing long-range interactions in large molecular systems. To address this…

Machine Learning · Computer Science 2024-09-27 Yusong Wang , Chaoran Cheng , Shaoning Li , Yuxuan Ren , Bin Shao , Ge Liu , Pheng-Ann Heng , Nanning Zheng

This paper presents GPSM4K, a comprehensive geometry multimodal dataset tailored to augment the problem-solving capabilities of Large Vision Language Models (LVLMs). GPSM4K encompasses 2157 multimodal question-answer pairs manually…

Large language models have seen widespread adoption in math problem-solving. However, in geometry problems that usually require visual aids for better understanding, even the most advanced multi-modal models currently still face challenges…

Computer Vision and Pattern Recognition · Computer Science 2024-06-18 Shihao Cai , Keqin Bao , Hangyu Guo , Jizhi Zhang , Jun Song , Bo Zheng

Geometric deep learning has been revolutionizing the molecular modeling field. Despite the state-of-the-art neural network models are approaching ab initio accuracy for molecular property prediction, their applications, such as drug…

Chemical Physics · Physics 2023-08-17 Yusong Wang , Shaoning Li , Xinheng He , Mingyu Li , Zun Wang , Nanning Zheng , Bin Shao , Tie-Yan Liu , Tong Wang

This paper proposes a novel Machine Learning-based approach to solve a Poisson problem with mixed boundary conditions. Leveraging Graph Neural Networks, we develop a model able to process unstructured grids with the advantage of enforcing…

Geometry problem solving, a crucial aspect of mathematical reasoning, is vital across various domains, including education, the assessment of AI's mathematical abilities, and multimodal capability evaluation. The recent surge in deep…

Computation and Language · Computer Science 2025-08-25 Jianzhe Ma , Wenxuan Wang , Qin Jin

Geodesics are essential in many geometry processing applications. However, traditional algorithms for computing geodesic distances and paths on 3D mesh models are often inefficient and slow. This makes them impractical for scenarios that…

Computer Vision and Pattern Recognition · Computer Science 2023-10-02 Qijian Zhang , Junhui Hou , Yohanes Yudhi Adikusuma , Wenping Wang , Ying He

The application of contemporary artificial intelligence techniques to address geometric problems and automated deductive proof has always been a grand challenge to the interdiscipline field of mathematics and artificial Intelligence. This…

Artificial Intelligence · Computer Science 2024-02-15 Yiming He , Jia Zou , Xiaokai Zhang , Na Zhu , Tuo Leng

Geometric problem solving (GPS) requires precise multimodal understanding and rigorous, step-by-step logical reasoning. However, developing capable Multimodal Large Language Models (MLLMs) for GPS is heavily bottlenecked by the scarcity of…

Message-passing neural networks (MPNNs) have been successfully applied to representation learning on graphs in a variety of real-world applications. However, two fundamental weaknesses of MPNNs' aggregators limit their ability to represent…

Machine Learning · Computer Science 2020-02-17 Hongbin Pei , Bingzhe Wei , Kevin Chen-Chuan Chang , Yu Lei , Bo Yang

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…

Computation and Language · Computer Science 2025-04-25 Liangyu Xu , Yingxiu Zhao , Jingyun Wang , Yingyao Wang , Bu Pi , Chen Wang , Mingliang Zhang , Jihao Gu , Xiang Li , Xiaoyong Zhu , Jun Song , Bo Zheng

Recognizing precise geometrical configurations of groups of objects is a key capability of human spatial cognition, yet little studied in the deep learning literature so far. In particular, a fundamental problem is how a machine can learn…

Machine Learning · Computer Science 2020-07-20 Laetitia Teodorescu , Katja Hofmann , Pierre-Yves Oudeyer

Answering questions that require reading texts in an image is challenging for current models. One key difficulty of this task is that rare, polysemous, and ambiguous words frequently appear in images, e.g., names of places, products, and…

Computer Vision and Pattern Recognition · Computer Science 2020-04-01 Difei Gao , Ke Li , Ruiping Wang , Shiguang Shan , Xilin Chen

Graph-structured information offers rich contextual information that can enhance language models by providing structured relationships and hierarchies, leading to more expressive embeddings for various applications such as retrieval,…

Visual grounding is a ubiquitous building block in many vision-language tasks and yet remains challenging due to large variations in visual and linguistic features of grounding entities, strong context effect and the resulting semantic…

Computer Vision and Pattern Recognition · Computer Science 2019-11-26 Yongfei Liu , Bo Wan , Xiaodan Zhu , Xuming He

Recent advances in Multimodal Large Language Models (MLLMs) have achieved remarkable progress in general domains and demonstrated promise in multimodal mathematical reasoning. However, applying MLLMs to geometry problem solving (GPS)…

Computation and Language · Computer Science 2025-04-18 Yicheng Pan , Zhenrong Zhang , Pengfei Hu , Jiefeng Ma , Jun Du , Jianshu Zhang , Quan Liu , Jianqing Gao , Feng Ma

Positional and structural encodings (PSE) enable better identifiability of nodes within a graph, rendering them essential tools for empowering modern GNNs, and in particular graph Transformers. However, designing PSEs that work optimally…

We equip dynamic geometry software (DGS) with a user-friendly method that enables massively parallel calculations on the graphics processing unit (GPU). This interplay of DGS and GPU opens up various applications in education and…

Mathematical Software · Computer Science 2018-08-15 Aaron Montag , Jürgen Richter-Gebert