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Sampling complex free energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a direct approach useless. A popular strategy is to identify a…

Computational Physics · Physics 2019-09-25 Luigi Bonati , Yue-Yu Zhang , Michele Parrinello

We can better understand deep neural networks by identifying which features each of their neurons have learned to detect. To do so, researchers have created Deep Visualization techniques including activation maximization, which…

Neural and Evolutionary Computing · Computer Science 2016-05-10 Anh Nguyen , Jason Yosinski , Jeff Clune

Deep neural networks (DNNs) defy the classical bias-variance trade-off: adding parameters to a DNN that interpolates its training data will typically improve its generalization performance. Explaining the mechanism behind this ``benign…

Machine Learning · Statistics 2023-05-02 Diego Doimo , Aldo Glielmo , Sebastian Goldt , Alessandro Laio

In recent years, representation learning has become the research focus of the machine learning community. Large-scale neural networks are a crucial step toward achieving general intelligence, with their success largely attributed to their…

Machine Learning · Computer Science 2025-04-22 Lifeng Gu

We present a novel application of neural networks to design improved mixing elements for single-screw extruders. Specifically, we propose to use neural networks in numerical shape optimization to parameterize geometries. Geometry…

Computational Engineering, Finance, and Science · Computer Science 2023-02-13 Jaewook Lee , Sebastian Hube , Stefanie Elgeti

In our era of enormous neural networks, empirical progress has been driven by the philosophy that more is better. Recent deep learning practice has found repeatedly that larger model size, more data, and more computation (resulting in lower…

Machine Learning · Computer Science 2024-05-17 James B. Simon , Dhruva Karkada , Nikhil Ghosh , Mikhail Belkin

Even when massively overparameterized, deep neural networks show a remarkable ability to generalize. Research on this phenomenon has focused on generalization within distribution, via smooth interpolation. Yet in some settings neural…

Machine Learning · Computer Science 2025-08-07 Loek van Rossem , Andrew M. Saxe

The paper uses statistical and differential geometric motivation to acquire prior information about the learning capability of an artificial neural network on a given dataset. The paper considers a broad class of neural networks with…

Machine Learning · Computer Science 2020-12-02 Ankan Dutta , Arnab Rakshit

We provide a framework for modeling social network formation through conditional multinomial logit models from discrete choice and random utility theory, in which each new edge is viewed as a "choice" made by a node to connect to another…

Social and Information Networks · Computer Science 2020-05-22 Jan Overgoor , Austin R. Benson , Johan Ugander

Visual saliency patterns are the result of a variety of factors aside from the image being parsed, however existing approaches have ignored these. To address this limitation, we propose a novel saliency estimation model which leverages the…

Computer Vision and Pattern Recognition · Computer Science 2018-03-12 Tharindu Fernando , Simon Denman , Sridha Sridharan , Clinton Fookes

The success of Neural networks in providing miraculous results when applied to a wide variety of tasks is astonishing. Insight in the working can be obtained by studying the universal approximation property of neural networks. It is proved…

Machine Learning · Computer Science 2021-11-17 R Subhash Chandra Bose , Kakarla Yaswanth

In spite of finite dimension ReLU neural networks being a consistent factor behind recent deep learning successes, a theory of feature learning in these models remains elusive. Currently, insightful theories still rely on assumptions…

Machine Learning · Computer Science 2025-04-01 Devon Jarvis , Richard Klein , Benjamin Rosman , Andrew M. Saxe

Convolutional neural networks memorize part of their training data, which is why strategies such as data augmentation and drop-out are employed to mitigate overfitting. This paper considers the related question of "membership inference",…

Computer Vision and Pattern Recognition · Computer Science 2018-09-19 Alexandre Sablayrolles , Matthijs Douze , Cordelia Schmid , Hervé Jégou

Neural networks allow us to model complex relationships between variables. We show how to efficiently find extrema of a trained neural network in regression problems. Finding the extremizing input of an approximated model is formulated as…

Machine Learning · Computer Science 2021-02-09 Zakaria Patel , Markus Rummel

Neural networks have been very successful in many applications; we often, however, lack a theoretical understanding of what the neural networks are actually learning. This problem emerges when trying to generalise to new data sets. The…

Classical Analysis and ODEs · Mathematics 2022-11-22 Matthew Thorpe , Yves van Gennip

Neural networks are known to give better performance with increased depth due to their ability to learn more abstract features. Although the deepening of networks has been well established, there is still room for efficient feature…

Computer Vision and Pattern Recognition · Computer Science 2023-03-01 Dumindu Tissera , Rukshan Wijessinghe , Kasun Vithanage , Alex Xavier , Subha Fernando , Ranga Rodrigo

We show that utilizing attribution maps for training neural networks can improve regularization of models and thus increase performance. Regularization is key in deep learning, especially when training complex models on relatively small…

Machine Learning · Computer Science 2022-05-31 Christian Tomani , Daniel Cremers

Transferability of learned features between tasks can massively reduce the cost of training a neural network on a novel task. We investigate the effect of network width on learned features using activation atlases --- a visualization…

Machine Learning · Computer Science 2019-09-26 Dar Gilboa , Guy Gur-Ari

Representation learning on graphs is a fundamental problem that can be crucial in various tasks. Graph neural networks, the dominant approach for graph representation learning, are limited in their representation power. Therefore, it can be…

Machine Learning · Computer Science 2025-01-17 Zuoyu Yan , Qi Zhao , Ze Ye , Tengfei Ma , Liangcai Gao , Zhi Tang , Yusu Wang , Chao Chen

Deep learning has arguably achieved tremendous success in recent years. In simple words, deep learning uses the composition of many nonlinear functions to model the complex dependency between input features and labels. While neural networks…

Machine Learning · Statistics 2019-04-16 Jianqing Fan , Cong Ma , Yiqiao Zhong