Quantum Chemistry in the Age of Machine Learning.

By Pavlo O. Dral. Journal of Physical Chemistry Letters, 2020

338 citations recorded by the source corpus.

As quantum chemistry (QC) community embraces machine learning (ML), the surging number of new methods and applications based on combination of QC and ML is emerging. In this Perspective a view on the current state of affairs in this new exciting research field is offered, challenges of using ML in QC applications are described, and potential future developments are outlined. Specifically, examples of how ML is used to improve the accuracy and accelerate QC research are shown. Generalization and classification of existing techniques is provided to ease the navigation in the sea of literature and to guide the researchers entering the field. The emphasis of this Perspective is on the supervised ML.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology

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