Towards equilibrium molecular conformation generation with GFlowNets-Reference-Cited by-同舟云学术

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Towards equilibrium molecular conformation generation with GFlowNets

Published:2024 Issue:5 Volume:3 Page:1038-1047
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Volokhova Alexandra¹^ORCID,Koziarski Michał¹,Hernández-García Alex¹^ORCID,Liu Cheng-Hao²,Miret Santiago³^ORCID,Lemos Pablo⁴,Thiede Luca⁵^ORCID,Yan Zichao¹,Aspuru-Guzik Alán¹,Bengio Yoshua⁶^ORCID

Affiliation:

1. Mila, Université de Montréal, Canada

2. Mila, McGill University, Canada

3. Intel Labs, USA

4. Mila, Université de Montréal, Ciela Institute, Flatiron Institute, Canada

5. Vector Institute, University of Toronto, Canada

6. Mila, Université de Montréal, CIFAR Fellow, Canada

Abstract

GFlowNets allow for sampling diverse, thermodynamically feasible molecular conformations from the Boltzmann distribution.

Funder

Canadian Institute for Advanced Research

Institut de Valorisation des Données

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/DD/D4DD00023D

Reference40 articles.

1. D. A.McQuarrie and J. D.Simon , Physical Chemistry: A Molecular Approach , University Science Books , Sausalito, CA , 1997 , ch. 17

2. The role of dynamic conformational ensembles in biomolecular recognition

3. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

4. Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

5. Charge on the move: how electron-transfer dynamics depend on molecular conformation

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