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The growing adoption of Graph Neural Networks (GNNs) in high-stakes domains like healthcare and finance demands reliable explanations of their decision-making processes. While inherently interpretable GNN architectures like Graph…

Machine Learning · Computer Science 2025-05-27 Rishabh Bhattacharya , Hari Shankar , Vaishnavi Shivkumar , Ponnurangam Kumaraguru

Neural operators have emerged as powerful tools for learning mappings between function spaces, enabling efficient solutions to partial differential equations across varying inputs and domains. Despite the success, existing methods often…

Machine Learning · Computer Science 2025-12-19 Hao Tang , Jiongyu Zhu , Zimeng Feng , Hao Li , Chao Li

Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

Generative Flow Networks (GFlowNets) have been introduced as a method to sample a diverse set of candidates in an active learning context, with a training objective that makes them approximately sample in proportion to a given reward…

Machine Learning · Computer Science 2026-01-27 Yoshua Bengio , Salem Lahlou , Tristan Deleu , Edward J. Hu , Mo Tiwari , Emmanuel Bengio

Glass-like objects can be seen everywhere in our daily life which are very hard for existing methods to segment them. The properties of transparencies pose great challenges of detecting them from the chaotic background and the vague…

Computer Vision and Pattern Recognition · Computer Science 2024-02-15 Zhiyu Xu , Qingliang Chen

Current methodologies in point cloud analysis predominantly explore 3D geometries, often achieved through the introduction of intricate learnable geometric extractors in the encoder or by deepening networks with repeated blocks. However,…

Computer Vision and Pattern Recognition · Computer Science 2023-12-21 Lipeng Gu , Xuefeng Yan , Liangliang Nan , Dingkun Zhu , Honghua Chen , Weiming Wang , Mingqiang Wei

Scientific machine learning (SciML) offers neural-network alternatives to numerical workflows in geotechnical engineering. This paper benchmarks multi-layer perceptrons (MLPs), physics-informed neural networks (PINNs), deep operator…

Geophysics · Physics 2026-05-19 Krishna Kumar

Spherical deep learning has been widely applied to a broad range of real-world problems. Existing approaches often face challenges in balancing strong spherical geometric inductive biases with the need to model real-world heterogeneity. To…

Machine Learning · Computer Science 2026-01-13 Hao Tang , Hao Chen , Hao Li , Chao Li

Graph convolutional networks (GCNs) have been employed as a kind of significant tool on many graph-based applications recently. Inspired by convolutional neural networks (CNNs), GCNs generate the embeddings of nodes by aggregating the…

Machine Learning · Computer Science 2020-11-20 Tao Huang , Yihan Zhang , Jiajing Wu , Junyuan Fang , Zibin Zheng

Modern digital engineering design process commonly involves expensive repeated simulations on varying three-dimensional (3D) geometries. The efficient prediction capability of neural networks (NNs) makes them a suitable surrogate to provide…

Computational Engineering, Finance, and Science · Computer Science 2024-06-17 Junyan He , Seid Koric , Diab Abueidda , Ali Najafi , Iwona Jasiuk

Training high-quality deep models necessitates vast amounts of data, resulting in overwhelming computational and memory demands. Recently, data pruning, distillation, and coreset selection have been developed to streamline data volume by…

Machine Learning · Computer Science 2024-10-18 Guibin Zhang , Haonan Dong , Yuchen Zhang , Zhixun Li , Dingshuo Chen , Kai Wang , Tianlong Chen , Yuxuan Liang , Dawei Cheng , Kun Wang

Neural networks in general, from MLPs and CNNs to attention-based Transformers, are constructed from layers of linear combinations followed by nonlinear operations such as ReLU, Sigmoid, or Softmax. Despite their strength, these…

Machine Learning · Computer Science 2025-10-09 Weiguo Lu , Gangnan Yuan , Hong-kun Zhang , Shangyang Li

Operator learning focuses on approximating mappings $\mathcal{G}^\dagger:\mathcal{U} \rightarrow\mathcal{V}$ between infinite-dimensional spaces of functions, such as $u: \Omega_u\rightarrow\mathbb{R}$ and $v:…

Machine Learning · Computer Science 2024-09-10 Carlos Mora , Amin Yousefpour , Shirin Hosseinmardi , Houman Owhadi , Ramin Bostanabad

Machine learning has recently entered into the mainstream of coarse-grained (CG) molecular modeling and simulation. While a variety of methods for incorporating deep learning into these models exist, many of them involve training neural…

Chemical Physics · Physics 2023-11-02 Timothy D. Loose , Patrick G. Sahrmann , Thomas S. Qu , Gregory A. Voth

AI algorithms at the edge demand smaller model sizes and lower computational complexity. To achieve these objectives, we adopt a green learning (GL) paradigm rather than the deep learning paradigm. GL has three modules: 1) unsupervised…

Image and Video Processing · Electrical Eng. & Systems 2023-12-27 Xinyu Wang , Vinod K. Mishra , C. -C. Jay Kuo

Gradient-based meta-learning methods leverage gradient descent to learn the commonalities among various tasks. While previous such methods have been successful in meta-learning tasks, they resort to simple gradient descent during…

Machine Learning · Statistics 2018-06-15 Yoonho Lee , Seungjin Choi

In this paper, inspired by the multigrid method, we propose a multi-level deep framework for deep solvers. Overall, it divides the entire training process into different levels of training. At each level of training, an adaptive sampling…

Numerical Analysis · Mathematics 2026-02-23 Yu Yang , Qiaolin He

Albeit with varying degrees of progress in the field of Semi-Supervised Semantic Segmentation, most of its recent successes are involved in unwieldy models and the lightweight solution is still not yet explored. We find that existing…

Computer Vision and Pattern Recognition · Computer Science 2022-08-23 Jie Qin , Jie Wu , Ming Li , Xuefeng Xiao , Min Zheng , Xingang Wang

In the modern era of Deep Learning, network parameters play a vital role in models efficiency but it has its own limitations like extensive computations and memory requirements, which may not be suitable for real time intelligent robot…

Robotics · Computer Science 2023-08-23 Priya Shukla , Vandana Kushwaha , G C Nandi
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