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Despite huge successes on a wide range of tasks, neural networks are known to sometimes struggle to generalise to unseen data. Many approaches have been proposed over the years to promote the generalisation ability of neural networks,…

Machine Learning · Computer Science 2026-02-02 Christiaan P. Opperman , Anna S. Bosman , Katherine M. Malan

Recent work has established clear links between the generalization performance of trained neural networks and the geometry of their loss landscape near the local minima to which they converge. This suggests that qualitative and quantitative…

Machine Learning · Computer Science 2022-01-28 Stefan Horoi , Jessie Huang , Bastian Rieck , Guillaume Lajoie , Guy Wolf , Smita Krishnaswamy

Artificial networks have been studied through the prism of statistical mechanics as disordered systems since the 80s, starting from the simple models of Hopfield's associative memory and the single-neuron perceptron classifier. Assuming…

Disordered Systems and Neural Networks · Physics 2023-04-14 Marylou Gabrié , Surya Ganguli , Carlo Lucibello , Riccardo Zecchina

This paper analyzes the convergence and generalization of training a one-hidden-layer neural network when the input features follow the Gaussian mixture model consisting of a finite number of Gaussian distributions. Assuming the labels are…

Machine Learning · Computer Science 2023-01-30 Hongkang Li , Shuai Zhang , Meng Wang

Over the last few years, key architectural advances have been proposed for neural network interatomic potentials (NNIPs), such as incorporating message-passing networks, equivariance, or many-body expansion terms. Although modern NNIP…

Machine Learning · Computer Science 2023-12-22 Joshua A. Vita , Daniel Schwalbe-Koda

Efficient sampling from the Boltzmann distribution given its energy function is a key challenge for modeling complex physical systems such as molecules. Boltzmann Generators address this problem by leveraging continuous normalizing flows to…

Machine Learning · Computer Science 2025-10-17 Rishal Aggarwal , Jacky Chen , Nicholas M. Boffi , David Ryan Koes

Neural networks are promising tools for high-throughput and accurate transmission electron microscopy (TEM) analysis of nanomaterials, but are known to generalize poorly on data that is "out-of-distribution" from their training data. Given…

Materials Science · Physics 2023-06-22 Katherine Sytwu , Luis Rangel DaCosta , Mary C. Scott

Cross-entropy loss is the standard metric used to train classification models in deep learning and gradient boosting. It is well-known that this loss function fails to account for similarities between the different values of the target. We…

Machine Learning · Statistics 2022-06-16 Brian Lucena

Invariances to translations have imbued convolutional neural networks with powerful generalization properties. However, we often do not know a priori what invariances are present in the data, or to what extent a model should be invariant to…

Machine Learning · Computer Science 2020-12-02 Gregory Benton , Marc Finzi , Pavel Izmailov , Andrew Gordon Wilson

Recent studies showed that the generalization of neural networks is correlated with the sharpness of the loss landscape, and flat minima suggests a better generalization ability than sharp minima. In this paper, we propose a novel method…

Machine Learning · Computer Science 2024-05-24 Yuyan Zhou , Ye Li , Lei Feng , Sheng-Jun Huang

Deep neural networks (DNNs) are typically optimized using various forms of mini-batch gradient descent algorithm. A major motivation for mini-batch gradient descent is that with a suitably chosen batch size, available computing resources…

Machine Learning · Computer Science 2022-10-25 Oyebade K. Oyedotun , Konstantinos Papadopoulos , Djamila Aouada

Neural networks appear to have mysterious generalization properties when using parameter counting as a proxy for complexity. Indeed, neural networks often have many more parameters than there are data points, yet still provide good…

Machine Learning · Computer Science 2020-05-26 Wesley J. Maddox , Gregory Benton , Andrew Gordon Wilson

Modern deep learning algorithms tend to optimize an objective metric, such as minimize a cross entropy loss on a training dataset, to be able to learn. The problem is that the single metric is an incomplete description of the real world…

Machine Learning · Computer Science 2021-01-07 Giang Dao , Minwoo Lee

In supervised learning, it is known that overparameterized neural networks with one hidden layer provably and efficiently learn and generalize, when trained using stochastic gradient descent with a sufficiently small learning rate and…

Machine Learning · Computer Science 2022-03-24 Kulin Shah , Amit Deshpande , Navin Goyal

As deep neural networks are highly expressive, it is important to find solutions with small generalization gap (the difference between the performance on the training data and unseen data). Focusing on the stochastic nature of training, we…

Machine Learning · Computer Science 2023-10-31 Rie Johnson , Tong Zhang

One of the most influential results in neural network theory is the universal approximation theorem [1, 2, 3] which states that continuous functions can be approximated to within arbitrary accuracy by single-hidden-layer feedforward neural…

Machine Learning · Computer Science 2021-12-16 Clemens Hutter , Recep Gül , Helmut Bölcskei

We study the continuity property of the generalized entropy as a function of the underlying probability distribution, defined with an action space and a loss function, and use this property to answer the basic questions in statistical…

Machine Learning · Computer Science 2022-01-04 Aolin Xu

Overparameterized deep networks that generalize well have been key to the dramatic success of deep learning in recent years. The reasons for their remarkable ability to generalize are not well understood yet. When class labels in the…

Machine Learning · Computer Science 2026-02-03 Simran Ketha , Venkatakrishnan Ramaswamy

Learning representations of neural network weights given a model zoo is an emerging and challenging area with many potential applications from model inspection, to neural architecture search or knowledge distillation. Recently, an…

Machine Learning · Computer Science 2022-09-30 Konstantin Schürholt , Boris Knyazev , Xavier Giró-i-Nieto , Damian Borth

Domain generalization aims to learn a model that can generalize well on the unseen test dataset, i.e., out-of-distribution data, which has different distribution from the training dataset. To address domain generalization in computer…

Computer Vision and Pattern Recognition · Computer Science 2023-04-24 Huanran Chen , Shitong Shao , Ziyi Wang , Zirui Shang , Jin Chen , Xiaofeng Ji , Xinxiao Wu