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We present GPS++, a hybrid Message Passing Neural Network / Graph Transformer model for molecular property prediction. Our model integrates a well-tuned local message passing component and biased global attention with other key ideas from…

2D image understanding is a complex problem within computer vision, but it holds the key to providing human-level scene comprehension. It goes further than identifying the objects in an image, and instead, it attempts to understand the…

Computer Vision and Pattern Recognition · Computer Science 2024-04-15 Henry Senior , Gregory Slabaugh , Shanxin Yuan , Luca Rossi

Solving partial differential equations (PDEs) efficiently and accurately remains a cornerstone challenge in science and engineering, especially for problems involving complex geometries and limited labeled data. We introduce a Physics- and…

Machine Learning · Computer Science 2025-08-14 Subhankar Sarkar , Souvik Chakraborty

Partial Differential Equations (PDEs) underpin many scientific phenomena, yet traditional computational approaches often struggle with complex, nonlinear systems and irregular geometries. This paper introduces the AMG method, a Multi-Graph…

Machine Learning · Computer Science 2025-02-10 Zhihao Li , Haoze Song , Di Xiao , Zhilu Lai , Wei Wang

Hyperbolic geometry has emerged as a powerful tool for modeling complex, structured data, particularly where hierarchical or tree-like relationships are present. By enabling embeddings with lower distortion, hyperbolic neural networks offer…

Machine Learning · Computer Science 2025-06-18 Pol Arévalo , Alexis Molina , Álvaro Ciudad

Recent feed-forward networks have achieved remarkable progress in sparse-view 3D reconstruction by predicting dense point maps directly from RGB images. However, they often suffer from geometric inconsistencies and limited fine-grained…

Computer Vision and Pattern Recognition · Computer Science 2026-03-13 Yutong Chen , Yiming Wang , Xucong Zhang , Sergey Prokudin , Siyu Tang

Multimodal Small-to-Medium sized Language Models (MSLMs) have demonstrated strong capabilities in integrating visual and textual information but still face significant limitations in visual comprehension and mathematical reasoning,…

Machine Learning · Computer Science 2026-01-27 Ashutosh Bajpai , Akshat Bhandari , Akshay Nambi , Tanmoy Chakraborty

We proposed a generalized method, NeuralSSD, for reconstructing a 3D implicit surface from the widely-available point cloud data. NeuralSSD is a solver-based on the neural Galerkin method, aimed at reconstructing higher-quality and accurate…

Computer Vision and Pattern Recognition · Computer Science 2025-11-19 Zi-Chen Xi , Jiahui Huang , Hao-Xiang Chen , Francis Williams , Qun-Ce Xu , Tai-Jiang Mu , Shi-Min Hu

Solving parametric partial differential equations (PDEs) presents significant challenges for data-driven methods due to the sensitivity of spatio-temporal dynamics to variations in PDE parameters. Machine learning approaches often struggle…

Machine Learning · Computer Science 2024-11-11 Armand Kassaï Koupaï , Jorge Mifsut Benet , Yuan Yin , Jean-Noël Vittaut , Patrick Gallinari

Learning representations of multimodal data that are both informative and robust to missing modalities at test time remains a challenging problem due to the inherent heterogeneity of data obtained from different channels. To address it, we…

Machine Learning · Computer Science 2022-11-21 Petra Poklukar , Miguel Vasco , Hang Yin , Francisco S. Melo , Ana Paiva , Danica Kragic

A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…

Machine Learning · Computer Science 2020-01-01 Elman Mansimov , Omar Mahmood , Seokho Kang , Kyunghyun Cho

Graph neural networks (GNNs), as a group of powerful tools for representation learning on irregular data, have manifested superiority in various downstream tasks. With unstructured texts represented as concept maps, GNNs can be exploited…

Information Retrieval · Computer Science 2022-01-14 Hejie Cui , Jiaying Lu , Yao Ge , Carl Yang

While graph neural networks (GNNs) have achieved great success in learning from graph-structured data, their reliance on local, pairwise message passing restricts their ability to capture complex, high-order subgraph patterns. leading to…

Machine Learning · Computer Science 2025-09-12 Junda Ye , Zhongbao Zhang , Li Sun , Siqiang Luo

The simulation of complex physical systems using a discretized mesh is a cornerstone of applied mechanics, but traditional numerical solvers are often computationally prohibitive for many-query tasks. While Graph Neural Networks (GNNs) have…

Machine Learning · Computer Science 2025-09-24 Kangzheng Liu , Leixin Ma

Solving partial differential equations (PDEs) serves as a cornerstone for modeling complex dynamical systems. Recent progresses have demonstrated grand benefits of data-driven neural-based models for predicting spatiotemporal dynamics…

Machine Learning · Computer Science 2025-03-04 Bocheng Zeng , Qi Wang , Mengtao Yan , Yang Liu , Ruizhi Chengze , Yi Zhang , Hongsheng Liu , Zidong Wang , Hao Sun

Deep networks excel in learning patterns from large amounts of data. On the other hand, many geometric vision tasks are specified as optimization problems. To seamlessly combine deep learning and geometric vision, it is vital to perform…

Computer Vision and Pattern Recognition · Computer Science 2020-03-17 Bo Chen , Alvaro Parra , Jiewei Cao , Nan Li , Tat-Jun Chin

The mechanical properties of periodic microstructures are pivotal in various engineering applications. Homogenization theory is a powerful tool for predicting these properties by averaging the behavior of complex microstructures over a…

Computational Physics · Physics 2025-10-06 Yu Xing , Yang Liu , Lipeng Chen , Huiping Tang , Lin Lu

It is by now a well known fact in the graph learning community that the presence of bottlenecks severely limits the ability of graph neural networks to propagate information over long distances. What so far has not been appreciated is that,…

Machine Learning · Computer Science 2023-10-31 Christian Koke , Abhishek Saroha , Yuesong Shen , Marvin Eisenberger , Daniel Cremers

Feature-based image matching has extensive applications in computer vision. Keypoints detected in images can be naturally represented as graph structures, and Graph Neural Networks (GNNs) have been shown to outperform traditional deep…

Computer Vision and Pattern Recognition · Computer Science 2025-08-29 Xianfeng Song , Yi Zou , Zheng Shi , Zheng Liu

Learning structured task representations from human demonstrations is essential for understanding long-horizon manipulation behaviors, particularly in bimanual settings where action ordering, object involvement, and interaction geometry can…

Robotics · Computer Science 2026-01-19 Franziska Herbert , Vignesh Prasad , Han Liu , Dorothea Koert , Georgia Chalvatzaki