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Molecular dynamics simulations produce data with complex nonlinear dynamics. If the timestep behavior of such a dynamic system can be represented by a linear operator, future states can be inferred directly without expensive simulations.…

Machine Learning · Computer Science 2021-05-27 Willis Hoke , Daniel Shea , Stephen Casey

When learning simulations for modeling physical phenomena in industrial designs, geometrical variabilities are of prime interest. While classical regression techniques prove effective for parameterized geometries, practical scenarios often…

Machine Learning · Computer Science 2023-10-24 Fabien Casenave , Brian Staber , Xavier Roynard

Graph embedding is a transformation of nodes of a network into a set of vectors. A good embedding should capture the underlying graph topology and structure, node-to-node relationship, and other relevant information about the graph, its…

Social and Information Networks · Computer Science 2021-12-02 Bogumił Kamiński , Łukasz Kraiński , Paweł Prałat , François Théberge

Surrogate models driven by sizeable datasets and scientific machine-learning methods have emerged as an attractive microstructure simulation tool with the potential to deliver predictive microstructure evolution dynamics with huge savings…

Materials Science · Physics 2024-01-22 Shaoxun Fan , Andrew L. Hitt , Ming Tang , Babak Sadigh , Fei Zhou

Heterophilic Graph Neural Networks (HGNNs) have shown promising results for semi-supervised learning tasks on graphs. Notably, most real-world heterophilic graphs are composed of a mixture of nodes with different neighbor patterns,…

Machine Learning · Computer Science 2025-02-26 Jinluan Yang , Zhengyu Chen , Teng Xiao , Wenqiao Zhang , Yong Lin , Kun Kuang

Learning data-efficient object dynamics models for robotic manipulation remains challenging, especially for deformable objects. A popular approach is to model objects as sets of 3D particles and learn their motion using graph neural…

Robotics · Computer Science 2026-05-05 Sergio Orozco , Tushar Kusnur , Brandon May , George Konidaris , Laura Herlant

This paper introduces a novel approach to embed flow-based models with hierarchical structures. The proposed framework is named Variational Flow Graphical (VFG) Model. VFGs learn the representation of high dimensional data via a…

Machine Learning · Statistics 2022-07-07 Shaogang Ren , Belhal Karimi , Dingcheng Li , Ping Li

In deep neural networks, better results can often be obtained by increasing the complexity of previously developed basic models. However, it is unclear whether there is a way to boost performance by decreasing the complexity of such models.…

Machine Learning · Computer Science 2022-06-07 Junran Wu , Shangzhe Li , Jianhao Li , Yicheng Pan , Ke Xu

The control of nonlinear dynamical systems remains a major challenge for autonomous agents. Current trends in reinforcement learning (RL) focus on complex representations of dynamics and policies, which have yielded impressive results in…

Machine Learning · Computer Science 2020-05-13 Hany Abdulsamad , Jan Peters

Electronic Health Records (EHR) are high-dimensional data with implicit connections among thousands of medical concepts. These connections, for instance, the co-occurrence of diseases and lab-disease correlations can be informative when…

Machine Learning · Computer Science 2021-03-29 Weicheng Zhu , Narges Razavian

In contrast to regular (simple) networks, hyper networks possess the ability to depict more complex relationships among nodes and store extensive information. Such networks are commonly found in real-world applications, such as in social…

Social and Information Networks · Computer Science 2023-11-08 Shu Liu , Cameron Lai , Fujio Toriumi

We present an innovative framework for traffic dynamics analysis using High-Order Evolving Graphs, designed to improve spatio-temporal representations in autonomous driving contexts. Our approach constructs temporal bidirectional bipartite…

Computer Vision and Pattern Recognition · Computer Science 2024-09-19 Aditya Humnabadkar , Arindam Sikdar , Benjamin Cave , Huaizhong Zhang , Paul Bakaki , Ardhendu Behera

Robotic manipulation, in particular in-hand object manipulation, often requires an accurate estimate of the object's 6D pose. To improve the accuracy of the estimated pose, state-of-the-art approaches in 6D object pose estimation use…

Robotics · Computer Science 2023-06-29 Alireza Rezazadeh , Snehal Dikhale , Soshi Iba , Nawid Jamali

Agent-based modeling and network science have been used extensively to advance our understanding of emergent collective behavior in systems that are composed of a large number of simple interacting individuals or agents. With the increasing…

Multiagent Systems · Computer Science 2019-03-14 Marcos Cardinot , Colm O'Riordan , Josephine Griffith , Matjaž Perc

Emotion recognition is relevant in various domains, ranging from healthcare to human-computer interaction. Physiological signals, being beyond voluntary control, offer reliable information for this purpose, unlike speech and facial…

Machine Learning · Computer Science 2024-10-11 Eleonora Lopez , Aurelio Uncini , Danilo Comminiello

In designing and applying graph neural networks, we often fall into some optimization pitfalls, the most deceptive of which is that we can only build a deep model by solving over-smoothing. The fundamental reason is that we do not…

Machine Learning · Computer Science 2022-11-22 Xue Li , Yuanzhi Cheng

This paper studies learning the representations of whole graphs in both unsupervised and semi-supervised scenarios. Graph-level representations are critical in a variety of real-world applications such as predicting the properties of…

Machine Learning · Computer Science 2020-01-20 Fan-Yun Sun , Jordan Hoffmann , Vikas Verma , Jian Tang

Equivariant Graph neural Networks (EGNs) are powerful in characterizing the dynamics of multi-body physical systems. Existing EGNs conduct flat message passing, which, yet, is unable to capture the spatial/dynamical hierarchy for complex…

Machine Learning · Computer Science 2022-10-18 Jiaqi Han , Wenbing Huang , Tingyang Xu , Yu Rong

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…

Machine Learning · Computer Science 2025-05-12 Tien Dang , Truong-Son Hy

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