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Materials Science

Working Paper

Active Learning of Neural Network Potentials for Rare Events

Gang Seob Jung, Jong Youl Choi, Sangkeun Lee

Version 1 posted 14 August 2023

364

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Theoretical and Computational Chemistry

Working Paper

Modeling Chemical Processes in Explicit Solvents with Machine Learning Potentials

Hanwen Zhang, Veronika Juraskova, Fernanda Duarte

Version 2 posted 08 July 2024

1,521

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1

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Biological and Medicinal Chemistry

Working Paper

Active learning guided drug design lead optimization based on relative binding free energy modeling

Filipp Gusev, Evgeny Gutkin, Maria G. Kurnikova, Olexandr Isayev

Version 1 posted 11 July 2022

2,249

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3

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Materials Science

Working Paper

Dimensional control over metal halide perovskite crystallization guided by active learning

Zhi Li, Philip Nega, Mansoor Najeeb, Chaochao Dun, Matthias Zeller, Jeffrey Urban, Wissam Saidi, Joshua Schrier, Alexander Norquist, Emory Chan

Version 1 posted 04 October 2021

586

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Theoretical and Computational Chemistry

Working Paper

Exploring the frontiers of chemistry with a general reactive machine learning potential

SHUHAO ZHANG, Małgorzata Makoś, Ryan Jadrich, Elfi Kraka, Kipton Barros, Benjamin Nebgen, Sergei Tretiak, Olexandr Isayev, Nicholas Lubbers, Richard Messerly, Justin Smith

Version 3 posted 17 April 2023

2,236

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5

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach

Sander Vandenhaute, Maarten Cools-Ceuppens, Simon DeKeyser, Toon Verstraelen, Veronique Van Speybroeck

Version 1 posted 04 November 2022

822

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1

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Theoretical and Computational Chemistry

Working Paper

Informative Training Data for Efficient Property Prediction in Metal-Organic Frameworks by Active Learning

Ashna Jose, Emilie Devijver, Noel Jakse, Roberta Poloni

Version 1 posted 01 December 2023

220

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Chemical Engineering and Industrial Chemistry

Working Paper

Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture

Rodrigo Neumann Barros Ferreira, Yogesh V. Joshi, Felipe Lopes Oliveira, Anantha Sundaram, Ashish B. Mhadeshwar, Jayashree Kalyanaraman, Binquan Luan, Mathias Steiner

Version 1 posted 19 November 2024

27

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8 results in Active Learning in Keywords: Active Learning

Active Learning of Neural Network Potentials for Rare Events

Modeling Chemical Processes in Explicit Solvents with Machine Learning Potentials

Active learning guided drug design lead optimization based on relative binding free energy modeling

Dimensional control over metal halide perovskite crystallization guided by active learning

Exploring the frontiers of chemistry with a general reactive machine learning potential

Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach

Informative Training Data for Efficient Property Prediction in Metal-Organic Frameworks by Active Learning

Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture

8 results in Keywords: Active Learning