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Deep learning in molecular and materials sciences is limited by the lack of integration between applied science, artificial intelligence, and high-performance computing. Bottlenecks with respect to the amount of training data, the size and…

Machine Learning · Computer Science 2021-12-08 Nathan C. Frey , Siddharth Samsi , Joseph McDonald , Lin Li , Connor W. Coley , Vijay Gadepally

Molecular structure-property relationships are key to molecular engineering for materials and drug discovery. The rise of deep learning offers a new viable solution to elucidate the structure-property relationships directly from chemical…

Machine Learning · Computer Science 2018-10-09 Seongok Ryu , Jaechang Lim , Seung Hwan Hong , Woo Youn Kim

Deep sequence models are said to store atomic facts predominantly in the form of associative memory: a brute-force lookup of co-occurring entities. We identify a dramatically different form of storage of atomic facts that we term as…

Machine Learning · Computer Science 2026-05-19 Shahriar Noroozizadeh , Vaishnavh Nagarajan , Elan Rosenfeld , Sanjiv Kumar

Over the past few years, deep learning has risen to the foreground as a topic of massive interest, mainly as a result of successes obtained in solving large-scale image processing tasks. There are multiple challenging mathematical problems…

Any procedure applied to data, and any quantity derived from data, is required to respect the nature and symmetries of the data. This axiom applies to refinement procedures and multiresolution transforms as well as to more basic operations…

Numerical Analysis · Mathematics 2019-07-18 Johannes Wallner

During the last years, many advances have been made in tasks like3D model retrieval, 3D model classification, and 3D model segmentation.The typical 3D representations such as point clouds, voxels, and poly-gon meshes are mostly suitable for…

Computer Vision and Pattern Recognition · Computer Science 2021-03-08 Arniel Labrada , Benjamin Bustos , Ivan Sipiran

Accurate numerical integration over non-uniform point clouds is a challenge for modern mesh-free machine learning solvers for partial differential equations (PDEs) using variational principles. While standard Monte Carlo (MC) methods are…

Numerical Analysis · Mathematics 2026-02-10 Costas Smaragdakis

3D building models with facade details are playing an important role in many applications now. Classifying point clouds at facade-level is key to create such digital replicas of the real world. However, few studies have focused on such…

Computer Vision and Pattern Recognition · Computer Science 2024-02-12 Yue Tan , Olaf Wysocki , Ludwig Hoegner , Uwe Stilla

Transformers have emerged as a powerful neural network architecture capable of tackling a wide range of learning tasks. In this work, we provide a theoretical analysis of their ability to automatically extract structure from data in an…

Machine Learning · Statistics 2025-10-29 Rodrigo Maulen-Soto , Pierre Marion , Claire Boyer

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…

Machine Learning · Computer Science 2022-02-23 Jiaqi Han , Yu Rong , Tingyang Xu , Wenbing Huang

Applying deep-learning models to geophysical applications has attracted special attentions during the past a couple of years. There are several papers published in this domain involving with different topics primarily focusing on synthetic…

Geophysics · Physics 2019-10-01 Ping Lu

Transformers have become one of the most important architectural innovations in deep learning and have enabled many breakthroughs over the past few years. Here we propose a simple network architecture, gMLP, based on MLPs with gating, and…

Machine Learning · Computer Science 2021-06-03 Hanxiao Liu , Zihang Dai , David R. So , Quoc V. Le

Geometric deep learning is increasingly important thanks to the popularity of 3D sensors. Inspired by the recent advances in NLP domain, the self-attention transformer is introduced to consume the point clouds. We develop Point Attention…

Computer Vision and Pattern Recognition · Computer Science 2019-04-09 Jiancheng Yang , Qiang Zhang , Bingbing Ni , Linguo Li , Jinxian Liu , Mengdie Zhou , Qi Tian

Gradients of neural networks encode valuable information for optimization, editing, and analysis of models. Therefore, practitioners often treat gradients as inputs to task-specific algorithms, e.g. for pruning or optimization. Recent works…

Machine Learning · Computer Science 2025-10-14 Yoav Gelberg , Yam Eitan , Aviv Navon , Aviv Shamsian , Theo , Putterman , Michael Bronstein , Haggai Maron

The Euclidean scattering transform was introduced nearly a decade ago to improve the mathematical understanding of the success of convolutional neural networks (ConvNets) in image data analysis and other tasks. Inspired by recent interest…

Machine Learning · Statistics 2019-06-06 Michael Perlmutter , Guy Wolf , Matthew Hirn

We address the problem of determining correspondences between two images in agreement with a geometric model such as an affine or thin-plate spline transformation, and estimating its parameters. The contributions of this work are…

Computer Vision and Pattern Recognition · Computer Science 2017-04-17 Ignacio Rocco , Relja Arandjelović , Josef Sivic

In this article we review computational aspects of Deep Learning (DL). Deep learning uses network architectures consisting of hierarchical layers of latent variables to construct predictors for high-dimensional input-output models. Training…

Machine Learning · Computer Science 2019-08-30 Nicholas Polson , Vadim Sokolov

The requirement of generating predictions that exactly fulfill the fundamental symmetry of the corresponding physical quantities has profoundly shaped the development of machine-learning models for physical simulations. In many cases,…

Machine Learning · Computer Science 2026-03-27 Michelangelo Domina , Joseph William Abbott , Paolo Pegolo , Filippo Bigi , Michele Ceriotti

Invariant models, one important class of geometric deep learning models, are capable of generating meaningful geometric representations by leveraging informative geometric features in point clouds. These models are characterized by their…

Machine Learning · Computer Science 2025-06-17 Zian Li , Xiyuan Wang , Shijia Kang , Muhan Zhang

Weight matrices in deep networks exhibit geometric continuity -- principal singular vectors of adjacent layers point in similar directions. While this property has been widely observed, its origin remains unexplained. Through experiments on…

Machine Learning · Computer Science 2026-05-07 Kyungwon Jeong , Won-Gi Paeng , Honggyo Suh