Generation of conformational ensembles of small molecules via surrogate model-assisted molecular dynamics
Journal article, 2024
molecular dynamics
generative models
equilibrium sampling
molecular conformation generation
property prediction
Boltzmann distribution
Author
Juan Viguera Diez
AstraZeneca AB
Chalmers, Computer Science and Engineering (Chalmers), Data Science and AI
Sara Romeo Atance
AstraZeneca AB
Student at Chalmers
Ola Engkvist
Chalmers, Computer Science and Engineering (Chalmers)
AstraZeneca AB
Simon Olsson
Chalmers, Computer Science and Engineering (Chalmers), Data Science and AI
Machine Learning: Science and Technology
26322153 (eISSN)
Vol. 5 2 025010Subject Categories
Medical Engineering
Theoretical Chemistry
DOI
10.1088/2632-2153/ad3b64