Alexandr Fonari
Schrödinger Inc., 1540 Broadway, 24th Floor. New York, NY 10036

Farshad Fallah
Schrödinger Inc., 1540 Broadway, 24th Floor. New York, NY 10036

Michael Rauch
Schrödinger Inc., 1540 Broadway, 24th Floor. New York, NY 10036

Abstract

The use of several open source scientific packages in the Schrödinger Materials Science Suite will be discussed. A typical workflow for materials discovery will be described, discussing how open source packages have been incorporated at every stage. Some recent implementations of machine learning for materials discovery will be discussed, as well as how open source packages were leveraged to achieve results faster and more efficiently.

Keywords

materials, active learning, OLED, deposition, evaporation

DOI

10.25080/majora-212e5952-008

Bibtex entry

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Copyright © 2022 Alexandr Fonari et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.