21 citations · 21 across the 2 of their papers we have counts for
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cond-mat.stat-mech2021
Sampling Lattices in Semi-Grand Canonical Ensemble with Autoregressive Machine Learning
James Damewood, Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli
Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive…
cs.LG2021
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
Daniel Schwalbe-Koda, Aik Rui Tan, Rafael Gómez-Bombarelli
Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce t…