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There are many ways to represent a molecule as input to a machine learning model and each is associated with loss and retention of certain kinds of information. In the interest of preserving three-dimensional spatial information, including…

机器学习 · 计算机科学 2019-12-11 Jocelyn Sunseri , David Ryan Koes

Rapid progress in deep learning is leading to a diverse set of quickly changing models, with a dramatically growing demand for compute. However, as frameworks specialize performance optimization to patterns in popular networks, they…

机器学习 · 计算机科学 2022-08-31 Oliver Rausch , Tal Ben-Nun , Nikoli Dryden , Andrei Ivanov , Shigang Li , Torsten Hoefler

This paper presents CompressAI, a platform that provides custom operations, layers, models and tools to research, develop and evaluate end-to-end image and video compression codecs. In particular, CompressAI includes pre-trained models and…

计算机视觉与模式识别 · 计算机科学 2020-11-06 Jean Bégaint , Fabien Racapé , Simon Feltman , Akshay Pushparaja

Deep learning hyper-parameter optimization is a tough task. Finding an appropriate network configuration is a key to success, however most of the times this labor is roughly done. In this work we introduce a novel library to tackle this…

机器学习 · 计算机科学 2018-07-11 Andrés Camero , Jamal Toutouh , Enrique Alba

A neural network with the widely-used ReLU activation has been shown to partition the sample space into many convex polytopes for prediction. However, the parameterized way a neural network and other machine learning models use to partition…

机器学习 · 计算机科学 2022-05-04 Dayang Wang , Feng-Lei Fan , Bo-Jian Hou , Hao Zhang , Zhen Jia , Boce Zhou , Rongjie Lai , Hengyong Yu , Fei Wang

Beginning from a basic neural-network architecture, we test the potential benefits offered by a range of advanced techniques for machine learning, in particular deep learning, in the context of a typical classification problem encountered…

数据分析、统计与概率 · 物理学 2020-06-03 Giles Chatham Strong

In this paper, we present Tianshou, a highly modularized Python library for deep reinforcement learning (DRL) that uses PyTorch as its backend. Tianshou intends to be research-friendly by providing a flexible and reliable infrastructure of…

机器学习 · 计算机科学 2022-08-11 Jiayi Weng , Huayu Chen , Dong Yan , Kaichao You , Alexis Duburcq , Minghao Zhang , Yi Su , Hang Su , Jun Zhu

In order to contrast the explosion in size of state-of-the-art machine learning models that can be attributed to the empirical advantages of over-parametrization, and due to the necessity of deploying fast, sustainable, and private…

机器学习 · 计算机科学 2020-04-30 Michela Paganini , Jessica Forde

This paper presents TorchNWP, a compilation library tool for the efficient coupling of artificial intelligence components and traditional numerical models. It aims to address the issues of poor cross-language compatibility, insufficient…

数学软件 · 计算机科学 2026-03-19 Sa Xiao , Hao Jing , Honglu Sun , Haoyu Li

Three-dimensional (3D) point cloud analysis has become central to applications ranging from autonomous driving and robotics to forestry and ecological monitoring. Although numerous deep learning methods have been proposed for point cloud…

计算机视觉与模式识别 · 计算机科学 2026-04-14 Said Ohamouddou , Hanaa El Afia , Abdellatif El Afia , Raddouane Chiheb

TorchOptics is an open-source Python library for differentiable Fourier optics simulations, developed using PyTorch to enable GPU-accelerated tensor computations and automatic differentiation. It provides a comprehensive framework for…

光学 · 物理学 2024-11-28 Matthew J. Filipovich , A. I. Lvovsky

We establish a broad methodological foundation for mixed-integer optimization with learned constraints. We propose an end-to-end pipeline for data-driven decision making in which constraints and objectives are directly learned from data…

Despite the great performance of deep learning models in many areas, they still make mistakes and underperform on certain subsets of data, i.e. error slices. Given a trained model, it is important to identify its semantically coherent error…

机器学习 · 计算机科学 2025-12-23 Han Yu , Hao Zou , Jiashuo Liu , Renzhe Xu , Yue He , Xingxuan Zhang , Peng Cui

We introduce Torch-Points3D, an open-source framework designed to facilitate the use of deep networks on3D data. Its modular design, efficient implementation, and user-friendly interfaces make it a relevant tool for research and…

计算机视觉与模式识别 · 计算机科学 2020-10-12 Thomas Chaton , Nicolas Chaulet , Sofiane Horache , Loic Landrieu

We introduce MRpro, an open-source image reconstruction package built upon PyTorch and open data formats. The framework comprises three main areas. First, it provides unified data structures for the consistent manipulation of MR datasets…

In this work, we address the problem of tuning communication libraries by using a deep reinforcement learning approach. Reinforcement learning is a machine learning technique incredibly effective in solving game-like situations. In fact,…

机器学习 · 计算机科学 2019-09-16 Alessandro Fanfarillo , Davide Del Vento

This paper introduces a new activation checkpointing method which allows to significantly decrease memory usage when training Deep Neural Networks with the back-propagation algorithm. Similarly to checkpoint-ing techniques coming from the…

机器学习 · 计算机科学 2019-12-02 Julien Herrmann , Olivier Beaumont , Lionel Eyraud-Dubois , Julien Hermann , Alexis Joly , Alena Shilova

Although theoretically compelling, Bayesian learning with modern machine learning models is computationally challenging since it requires approximating a high dimensional posterior distribution. In this work, we (i) introduce posteriors, an…

机器学习 · 计算机科学 2025-04-15 Samuel Duffield , Kaelan Donatella , Johnathan Chiu , Phoebe Klett , Daniel Simpson

In a recent paper, the authors proposed a general methodology for probabilistic learning on manifolds. The method was used to generate numerical samples that are statistically consistent with an existing dataset construed as a realization…

概率论 · 数学 2018-03-30 C. Soizea , R. Ghanem , C. Safta , X. Huan , Z. P. Vane , J. Oefelein , G. Lacaz , H. N. Najm , Q. Tang , X. Chen

This paper introduces torchsom, an open-source Python library that provides a reference implementation of the Self-Organizing Map (SOM) in PyTorch. This package offers three main features: (i) dimensionality reduction, (ii) clustering, and…

机器学习 · 统计学 2025-10-14 Louis Berthier , Ahmed Shokry , Maxime Moreaud , Guillaume Ramelet , Eric Moulines