59 citations · 145 across the 9 of their papers we have counts for
Showing 2023Show all
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physics.chem-ph2023★ 8 cited
Thermodynamically Optimized Machine-learned Reaction Coordinates for Hydrophobic Ligand Dissociation
Eric Beyerle, Pratyush Tiwary
Ligand unbinding is mediated by the free energy change, which has intertwined contributions from both energy and entropy. It is important but not easy to quantify their individual…
cond-mat.mtrl-sci2023★ 59 cited
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
cond-mat.stat-mech2023★ 26 cited
Recent advances in describing and driving crystal nucleation using machine learning and artificial intelligence
Eric R. Beyerle, Ziyue Zou, Pratyush Tiwary
With the advent of faster computer processors and especially graphics processing units (GPUs) over the last few decades, the use of data-intensive machine learning (ML) and artific…