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most citedPredicting Kovats Retention Indices Using Graph Neural Networks

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physics.data-an2017

The Role of Data Analysis in Uncertainty Quantification: Case Studies for Materials Modeling

Paul N. Patrone, Anthony J. Kearsley, Andrew M. Dienstfrey

In computational materials science, mechanical properties are typically extracted from simulations by means of analysis routines that seek to mimic their experimental counterparts.…