Against equilibrium molecular conformation technology with GFlowNets

Digital Discovery, 2024, Advance Article
DOI: 10.1039/D4DD00023D, Paper

Open Access

&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Alexandra Volokhova, Michał Koziarski, Alex Hernández-García, Cheng-Hao Liu, Santiago Miret, Pablo Lemos, Luca Thiede, Zichao Yan, Alán Aspuru-Guzik, Yoshua Bengio
GFlowNets allow for sampling diverse, thermodynamically feasible molecular conformations from the Boltzmann distribution.
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