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20182026
most citedForces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations

170 citations · 412 across the 22 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…