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20182026
most citedSingle-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles

94 citations · 190 across the 20 of their papers we have counts for

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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

GLAMOUR: Graph Learning over Macromolecule Representations

Somesh Mohapatra, Joyce An, Rafael Gómez-Bombarelli

The near-infinite chemical diversity of natural and artificial macromolecules arises from the vast range of possible component monomers, linkages, and polymers topologies. This eno…