19 citations · 20 across the 3 of their papers we have counts for
3 papers · 1 filter
Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science
Austin Cheng, Cher Tian Ser, Marta Skreta +8
Machine learning has been pervasively touching many fields of science. Chemistry and materials science are no exception. While machine learning has been making a great impact, it i…
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…
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…