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20212024
most citedSingle-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles

94 citations · 182 across the 5 of their papers we have counts for

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2 papers · 1 filter

cond-mat.mtrl-sci2021★ 2 cited

Graph theory-based structural analysis on density anomaly of silica glass

Aik Rui Tan, Shingo Urata, Masatsugu Yamada +1

Analyzing the atomic structure of glassy materials is a tremendous challenge both experimentally and computationally, and the lack of direct, detailed insights into glass structure…

cs.LG2021★ 79 cited

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…