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We present PyTorch Frame, a PyTorch-based framework for deep learning over multi-modal tabular data. PyTorch Frame makes tabular deep learning easy by providing a PyTorch-based data structure to handle complex tabular data, introducing a…

Machine Learning · Computer Science 2024-12-17 Weihua Hu , Yiwen Yuan , Zecheng Zhang , Akihiro Nitta , Kaidi Cao , Vid Kocijan , Jinu Sunil , Jure Leskovec , Matthias Fey

In this work, we present {\ae}net-PyTorch, a PyTorch-based implementation for training artificial neural network-based machine learning interatomic potentials. Developed as an extension of the atomic energy network ({\ae}net),…

Disordered Systems and Neural Networks · Physics 2023-05-10 Jon Lopez-Zorrilla , Xabier M. Aretxabaleta , Inwon Yue , Inigo Etxebarria , Hegoi Manzano , Nongnuch Artrith

We propose practical deep Gaussian process models on Riemannian manifolds, similar in spirit to residual neural networks. With manifold-to-manifold hidden layers and an arbitrary last layer, they can model manifold- and scalar-valued…

Machine Learning · Statistics 2025-03-03 Kacper Wyrwal , Andreas Krause , Viacheslav Borovitskiy

Modern machine learning algorithms have been adopted in a range of signal-processing applications spanning computer vision, natural language processing, and artificial intelligence. Many relevant problems involve subspace-structured…

Machine Learning · Computer Science 2018-08-14 Jiayao Zhang , Guangxu Zhu , Robert W. Heath , Kaibin Huang

We introduce pyGSL, a Python library that provides efficient implementations of state-of-the-art graph structure learning models along with diverse datasets to evaluate them on. The implementations are written in GPU-friendly ways, allowing…

Machine Learning · Computer Science 2022-11-08 Max Wasserman , Gonzalo Mateos

Transformer models have consistently achieved remarkable results in various domains such as natural language processing and computer vision. However, despite ongoing research efforts to better understand these models, the field still lacks…

Machine Learning · Computer Science 2024-10-18 Ilya Kaufman , Omri Azencot

We introduce an algorithm which can be directly used to feasible and optimum search in linear programming. Starting from an initial point the algorithm iteratively moves a point in a direction to resolve the violated constraints. At the…

Optimization and Control · Mathematics 2023-12-05 Denys Shcherbak , Natalya Pya Arnqvist

The rising demand for high-performance computing (HPC) has made full-chip dynamic thermal simulation in many-core GPUs critical for optimizing performance and extending device lifespans. Proper orthogonal decomposition (POD) with Galerkin…

Computational Engineering, Finance, and Science · Computer Science 2024-12-10 Neil He , Ming-Cheng Cheng , Yu Liu

Deep learning models are full of hyperparameters, which are set manually before the learning process can start. To find the best configuration for these hyperparameters in such a high dimensional space, with time-consuming and expensive…

Machine Learning · Computer Science 2021-07-05 Daniel T. Chang

Several important algorithms for machine learning and data analysis use pairwise distances as input. On Riemannian manifolds these distances may be prohibitively costly to compute, in particular for large datasets. To tackle this problem,…

Differential Geometry · Mathematics 2019-04-29 Philipp Harms , Elodie Maignant , Stefan Schlager

We consider optimization problems on manifolds with equality and inequality constraints. A large body of work treats constrained optimization in Euclidean spaces. In this work, we consider extensions of existing algorithms from the…

Optimization and Control · Mathematics 2019-04-26 Changshuo Liu , Nicolas Boumal

Modern deep learning frameworks provide imperative, eager execution programming interfaces embedded in Python to provide a productive development experience. However, deep learning practitioners sometimes need to capture and transform…

Machine Learning · Computer Science 2022-03-08 James K. Reed , Zachary DeVito , Horace He , Ansley Ussery , Jason Ansel

Deep learning is the mainstream technique for many machine learning tasks, including image recognition, machine translation, speech recognition, and so on. It has outperformed conventional methods in various fields and achieved great…

Machine Learning · Computer Science 2018-06-01 Na Lei , Zhongxuan Luo , Shing-Tung Yau , David Xianfeng Gu

We present Rieoptax, an open source Python library for Riemannian optimization in JAX. We show that many differential geometric primitives, such as Riemannian exponential and logarithm maps, are usually faster in Rieoptax than existing…

Optimization and Control · Mathematics 2022-10-11 Saiteja Utpala , Andi Han , Pratik Jawanpuria , Bamdev Mishra

We introduce Geometric Neural Operators (GNPs) for accounting for geometric contributions in data-driven deep learning of operators. We show how GNPs can be used (i) to estimate geometric properties, such as the metric and curvatures, (ii)…

Machine Learning · Computer Science 2024-04-18 Blaine Quackenbush , Paul J. Atzberger

Continuous-depth learning has recently emerged as a novel perspective on deep learning, improving performance in tasks related to dynamical systems and density estimation. Core to these approaches is the neural differential equation, whose…

Machine Learning · Computer Science 2020-09-22 Michael Poli , Stefano Massaroli , Atsushi Yamashita , Hajime Asama , Jinkyoo Park

Geometry problem solving, a crucial aspect of mathematical reasoning, is vital across various domains, including education, the assessment of AI's mathematical abilities, and multimodal capability evaluation. The recent surge in deep…

Computation and Language · Computer Science 2025-08-25 Jianzhe Ma , Wenxuan Wang , Qin Jin

Bayesian optimization is a data-efficient technique which can be used for control parameter tuning, parametric policy adaptation, and structure design in robotics. Many of these problems require optimization of functions defined on…

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…

Machine Learning · Computer Science 2022-08-31 Oliver Rausch , Tal Ben-Nun , Nikoli Dryden , Andrei Ivanov , Shigang Li , Torsten Hoefler

This paper proposes a novel paradigm for machine learning that moves beyond traditional parameter optimization. Unlike conventional approaches that search for optimal parameters within a fixed geometric space, our core idea is to treat the…

Machine Learning · Computer Science 2025-10-31 Di Zhang