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Accurately simulating physics is crucial across scientific domains, with applications spanning from robotics to materials science. While traditional mesh-based simulations are precise, they are often computationally expensive and require…

Machine Learning · Computer Science 2025-10-23 Philipp Dahlinger , Tai Hoang , Denis Blessing , Niklas Freymuth , Gerhard Neumann

Robotic grasping of 3D deformable objects is critical for real-world applications such as food handling and robotic surgery. Unlike rigid and articulated objects, 3D deformable objects have infinite degrees of freedom. Fully defining their…

Robotics · Computer Science 2023-03-29 Isabella Huang , Yashraj Narang , Ruzena Bajcsy , Fabio Ramos , Tucker Hermans , Dieter Fox

Many score-based active learning methods have been successfully applied to graph-structured data, aiming to reduce the number of labels and achieve better performance of graph neural networks based on predefined score functions. However,…

Machine Learning · Computer Science 2023-04-25 Yinchuan Li , Zhigang Li , Wenqian Li , Yunfeng Shao , Yan Zheng , Jianye Hao

Diffusion and flow-based generative models have achieved remarkable success in domains such as image synthesis, video generation, and natural language modeling. In this work, we extend these advances to weight space learning by leveraging…

Machine Learning · Computer Science 2025-10-17 Daniel Saragih , Deyu Cao , Tejas Balaji

Complex systems often show macroscopic coherent behavior due to the interactions of microscopic agents like molecules, cells, or individuals in a population with their environment. However, simulating such systems poses several…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-03-11 Asif Hamid , Danish Rafiq , Shahkar Ahmad Nahvi , Mohammad Abid Bazaz

In the present chapter we focus on the fundamentals of non-grid-conforming numerical approaches to simulating particulate flows, implementation issues and grid convergence vs. available reference data. The main idea is to avoid adapting the…

Fluid Dynamics · Physics 2024-12-11 Markus Uhlmann , Jos Derksen , Anthony Wachs , Lian-Ping Wang , Manuel Moriche

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

Materials Science · Physics 2021-11-24 Boyu Zhang , Mushen Zhou , Jianzhong Wu , Fuchang Gao

Machine learning methods based on statistical principles have proven highly successful in dealing with a wide variety of data analysis and analytics tasks. Traditional data models are mostly concerned with independent identically…

Computer Vision and Pattern Recognition · Computer Science 2020-09-02 Jun Li , Wanrong Hong , Yusheng Xiang

To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged estimates. Here, quantum mechanics/molecular…

Chemical Physics · Physics 2022-10-05 Albert Hofstetter , Lennard Böselt , Sereina Riniker

Realistic simulation is critical for applications ranging from robotics to animation. Traditional analytic simulators sometimes struggle to capture sufficiently realistic simulation which can lead to problems including the well known…

Graphs are fundamental data structures which concisely capture the relational structure in many important real-world domains, such as knowledge graphs, physical and social interactions, language, and chemistry. Here we introduce a powerful…

Machine Learning · Computer Science 2018-03-12 Yujia Li , Oriol Vinyals , Chris Dyer , Razvan Pascanu , Peter Battaglia

In recent years, Dynamic Graph (DG) representations have been increasingly used for modeling dynamic systems due to their ability to integrate both topological and temporal information in a compact representation. Dynamic graphs allow to…

Machine Learning · Computer Science 2023-04-13 Leshanshui Yang , Sébastien Adam , Clément Chatelain

Recent deep learning models have moved beyond low-dimensional regular grids such as image, video, and speech, to high-dimensional graph-structured data, such as social networks, brain connections, and knowledge graphs. This evolution has…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-10-22 Lingxiao Ma , Zhi Yang , Youshan Miao , Jilong Xue , Ming Wu , Lidong Zhou , Yafei Dai

Advancements in computing power have made it possible to numerically simulate large-scale fluid-mechanical and/or particulate systems, many of which are integral to core industrial processes. Among the different numerical methods available,…

Machine Learning · Computer Science 2025-02-28 Benedikt Alkin , Tobias Kronlachner , Samuele Papa , Stefan Pirker , Thomas Lichtenegger , Johannes Brandstetter

Lagrangian and Hamiltonian neural networks (LNNs and HNNs, respectively) encode strong inductive biases that allow them to outperform other models of physical systems significantly. However, these models have, thus far, mostly been limited…

Machine Learning · Computer Science 2022-11-14 Ravinder Bhattoo , Sayan Ranu , N. M. Anoop Krishnan

Graph neural networks (GNNs) have achieved strong performance in various applications. In the real world, network data is usually formed in a streaming fashion. The distributions of patterns that refer to neighborhood information of nodes…

Machine Learning · Computer Science 2020-12-07 Junshan Wang , Guojie Song , Yi Wu , Liang Wang

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Machine Learning · Computer Science 2019-06-07 Darwin Saire Pilco , Adín Ramírez Rivera

Graphs are essential representations of many real-world data such as social networks. Recent years have witnessed the increasing efforts made to extend the neural network models to graph-structured data. These methods, which are usually…

Machine Learning · Computer Science 2018-11-07 Yao Ma , Ziyi Guo , Zhaochun Ren , Eric Zhao , Jiliang Tang , Dawei Yin

Accurate and fast simulation of particle physics processes is crucial for the high-energy physics community. Simulating particle interactions with detectors is both time consuming and computationally expensive. With the proton-proton…

High Energy Physics - Experiment · Physics 2021-08-26 Ali Hariri , Darya Dyachkova , Sergei Gleyzer

Graph Neural Networks (GNNs) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications.…

Machine Learning · Computer Science 2020-02-26 Kaidi Xu , Sijia Liu , Pin-Yu Chen , Mengshu Sun , Caiwen Ding , Bhavya Kailkhura , Xue Lin