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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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Chemical Education

Working Paper

Shaping student confidence and their perception of learning in undergraduate chemistry and biochemistry courses

Timothy Gould

Version 2 posted 24 September 2021

345

Downloads

Theoretical and Computational Chemistry

Working Paper

FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols using Active Learning

Cesar de Oliveira, Karl Leswing, Shulu Feng, Rene Kanters, Robert Abel, Sathesh Bhat

Version 1 posted 03 May 2023

1,360

Downloads

Materials Chemistry

Review

Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models

Venkateswaran Shekar, Vincent Yu, Benjamin J. Garcia, David Benjamin Gordon, Gemma E. Moran, David M. Blei, Loïc M. Roch, Alberto García-Durán, Mansoor Ani Najeeb, Margaret Zeile, Philip W. Nega, Zhi Li, Mina A. Kim, Emory M. Chan, Alexander J. Norquist, Sorelle Friedler, Joshua Schrier

Version 2 posted 20 July 2022

986

Downloads

3

Citations

Chemical Education

Working Paper

Development of a week-long mathematics intervention for incoming chemistry graduate students

Rachel Clune, Avishek Das, Dipti Jasrasaria, Elliot Rossomme, Orion Cohen, Anne M. Baranger

Version 2 posted 01 August 2023

406

Downloads

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

Downloads

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

Downloads

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

Downloads

Theoretical and Computational Chemistry

Working Paper

Human-in-the-loop active learning for goal-oriented molecule generation

Yasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski

Version 1 posted 08 August 2024

564

Downloads

Theoretical and Computational Chemistry

Working Paper

Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease

Ben Cree, Mateusz Bieniek, Siddique Amin, Akane Kawamura, Daniel Cole

Version 1 posted 24 June 2024

309

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Refine Search

57 results in Active learning in Keywords: Active learning

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

Shaping student confidence and their perception of learning in undergraduate chemistry and biochemistry courses

FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols using Active Learning

Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models

Development of a week-long mathematics intervention for incoming chemistry graduate students

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

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

Human-in-the-loop active learning for goal-oriented molecule generation

Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease

57 results in Keywords: Active learning