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physics.chem-ph2023★ 2 cited
Gradual Optimization Learning for Conformational Energy Minimization
Artem Tsypin, Leonid Ugadiarov, Kuzma Khrabrov +7
Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization meth…
cs.LG2023
Generative Flow Networks as Entropy-Regularized RL
Daniil Tiapkin, Nikita Morozov, Alexey Naumov +1
The recently proposed generative flow networks (GFlowNets) are a method of training a policy to sample compositional discrete objects with probabilities proportional to a given rew…