Viguera Diez, Juan http://orcid.org/0000-0002-0526-1766
Romeo Atance, Sara http://orcid.org/0000-0002-0922-2350
Engkvist, Ola http://orcid.org/0000-0003-4970-6461
Olsson, Simon http://orcid.org/0000-0002-3927-7897
Funding for this research was provided by:
Wallenberg AI, Autonomous Systems and Software Program
Article Title: Generation of conformational ensembles of small molecules via surrogate model-assisted molecular dynamics
Journal Title: Machine Learning: Science and Technology
Article Type: paper
Copyright Information: © 2024 The Author(s). Published by IOP Publishing Ltd
Publication dates
Date Received: 2023-11-24
Date Accepted: 2024-04-03
Online publication date: 2024-04-15