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Theoretical and Computational Chemistry

Working Paper

Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening

Natalie Eyke, William H. Green, Klavs F. Jensen

Version 1 posted 18 June 2020

1,088

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Chemical Engineering and Industrial Chemistry

Review

Active Machine Learning for Chemical Engineers: a Bright Future Lies Ahead!

Yannick Ureel, Maarten R. Dobbelaere, Yi Ouyang, Kevin De Ras, Maarten K. Sabbe, Guy B. Marin, Kevin M. Van Geem

Version 1 posted 12 October 2022

639

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Biological and Medicinal Chemistry

Working Paper

Host Dynamics under General-Purpose Force Fields

Xiaohui Wang, Zhe Huai, Zhaoxi Sun

Version 2 posted 04 May 2023

203

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations

Hannes Loeffler, Shunzhou Wan, Marco Klähn, Agastya Bhati, Peter Coveney

Version 1 posted 26 April 2024

1,174

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Theoretical and Computational Chemistry

Working Paper

Data Valuation: A novel approach for analyzing high throughput screen data using machine learning

Joshua Hesse, Davide Boldini, Stephan Sieber

Version 1 posted 12 December 2023

215

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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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Physical Chemistry

Working Paper

A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD

Jicheng Guo, Logan Ward, Yadu Babuji, Nathaniel Hoyt, Mark Williamson, Ian Foster, Nicholas Jackson, Chris Benmore, ganesh sivaraman

Version 1 posted 04 February 2022

634

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Biological and Medicinal Chemistry

Working Paper

FAME.AL: Site-of-metabolism prediction with active learning

Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Giulio Vistoli, Thierry Langer, Filip Miljković, Johannes Kirchmair

Version 1 posted 03 October 2023

290

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Materials Science

Working Paper

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties: application to NH3 adsorption

Tsung-Wei Liu, Quan Nguyen, Adji Bousso Dieng, Diego Gomez-Gualdron

Version 1 posted 17 April 2024

602

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Biological and Medicinal Chemistry

Working Paper

Traversing Chemical Space with Active Deep Learning: A Computational Framework for Low-data Drug Discovery

Derek van Tilborg, Francesca Grisoni

Version 3 posted 23 February 2024

3,460

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Refine Search

57 results in active learning in Keywords: active learning

Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening

Active Machine Learning for Chemical Engineers: a Bright Future Lies Ahead!

Host Dynamics under General-Purpose Force Fields

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations

Data Valuation: A novel approach for analyzing high throughput screen data using machine learning

Modelling ligand exchange in metal complexes with machine learning potentials

A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD

FAME.AL: Site-of-metabolism prediction with active learning

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties: application to NH3 adsorption

Traversing Chemical Space with Active Deep Learning: A Computational Framework for Low-data Drug Discovery

57 results in Keywords: active learning