Paper

Towards equilibrium molecular conformation generation with GFlowNets

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

Digital DiscoveryPublished 2024-01-01Paper linkPDF

Authors: Alexandra Volokhova · Michał Koziarski · Alex Hernández-García · Cheng-Hao Liu · Santiago Miret · Pablo Lemos · Luca Thiede · Zichao Yan · Alán Aspuru-Guzik · Yoshua Bengio

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