Article

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

2019-01-23

Abstract excerpt

High-throughput computational screening for chemical discovery mandates the automated and unsupervised simulation of thousands of new molecules and materials. In challenging materials spaces, such as open shell transition metal chemistry, characterization requires time-consuming first-principles simulation that often necessitates human intervention. These calculations can frequently lead to a null result, e.g., th...

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Literature Corpus work: 5db88199-b16d-5c24-a8af-28e17fe1556d
DOI: 10.26434/chemrxiv.7616009.v1

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