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cs.LG2023★ 1 cited
Sorting Out Quantum Monte Carlo
Jack Richter-Powell, Luca Thiede, Alán Asparu-Guzik +1
Molecular modeling at the quantum level requires choosing a parameterization of the wavefunction that both respects the required particle symmetries, and is scalable to systems of…
cs.LG2023
Towards equilibrium molecular conformation generation with GFlowNets
Alexandra Volokhova, Michał Koziarski, Alex Hernández-García +7
Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampl…