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Active Learning of Ternary Alloy Structures and Energies

Gaurav Deshmukh, Noah J. Wichrowski, Nikolaos Evangelou, Pushkar G. Ghanekar, Siddharth Deshpande, Ioannis G. Kevrekidis, Jeffrey Greeley

Version 1 posted 07 June 2023

407

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1

Citations

Materials Science

Working Paper

Novel inorganic crystal structures predicted using autonomous simulation agents

Xiangyun Lei, Weike Ye, Muratahan Aykol, Joseph Montoya

Version 1 posted 08 February 2022

311

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Materials Science

Working Paper

Transfer and Active Learning of High Dimensional Neural Network Potentials for Transition Metal Clusters and Bulk

Bilvin Varughese, Sukriti Manna, Troy Loeffler, Rohit Batra, Mathew Cherukara, Subramanian K.R.S. Sankaranarayanan

Version 1 posted 13 June 2022

212

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Biological and Medicinal Chemistry

Working Paper

Machine Learning Guided AQFEP: A Fast & Efficient Absolute Free Energy Perturbation Solution for Virtual Screening

Jordan E. Crivelli-Decker, Zane Beckwith, Gary Tom, Ly Le, Sheenam Khuttan, Romelia Salomon-Ferrer, Jackson Beall, Rafael Gomez-Bombarelli, Andrea Bortolato

Version 1 posted 22 December 2023

1,625

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Modelling ligand exchange in metal complexes with machine learning potentials

Veronika Juraskova, Gers Tusha, Hanwen Zhang, Lars Schäfer, Fernanda Duarte

Version 1 posted 28 June 2024

455

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Theoretical and Computational Chemistry

Working Paper

Active learning meets metadynamics: Automated workflow for reactive machine learning potentials

Valdas Vitartas, Hanwen Zhang, Veronika Juraskova, Tristan Johnston-Wood, Fernanda Duarte

Version 1 posted 01 November 2024

550

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Theoretical and Computational Chemistry

Review

Deep learning for low-data drug discovery: hurdles and opportunities

Derek van Tilborg, Helena Brinkmann, Emanuele Criscuolo, Luke Rossen, Rıza Özçelik, Francesca Grisoni

Version 1 posted 25 January 2024

1,303

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis

Hoje Chun, Jaclyn Lunger, Jeung Ku Kang, Rafael Gómez-Bombarelli, Byungchan Han

Version 1 posted 14 March 2024

400

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Theoretical and Computational Chemistry

Working Paper

Data-efficient modeling of catalytic reactions via enhanced sampling and on-the-fly learning of machine learning potentials

Simone Perego, Luigi Bonati

Version 2 posted 09 October 2024

1,053

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Theoretical and Computational Chemistry

Working Paper

QSARtuna: an automated QSAR modelling platform for molecular property prediction in drug design

Lewis Mervin, Alexey Voronov, Mikhail Kabeshov, Ola Engkvist

Version 2 posted 27 March 2024

1,324

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Refine Search

57 results in Active Learning in Keywords: Active Learning

Active Learning of Ternary Alloy Structures and Energies

Novel inorganic crystal structures predicted using autonomous simulation agents

Transfer and Active Learning of High Dimensional Neural Network Potentials for Transition Metal Clusters and Bulk

Machine Learning Guided AQFEP: A Fast & Efficient Absolute Free Energy Perturbation Solution for Virtual Screening

Modelling ligand exchange in metal complexes with machine learning potentials

Active learning meets metadynamics: Automated workflow for reactive machine learning potentials

Deep learning for low-data drug discovery: hurdles and opportunities

Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis

Data-efficient modeling of catalytic reactions via enhanced sampling and on-the-fly learning of machine learning potentials

QSARtuna: an automated QSAR modelling platform for molecular property prediction in drug design

57 results in Keywords: Active Learning