Utilizing SciPy and other open source packages to provide a powerful API for materials manipulation in the Schrödinger Materials Suite
Proceedings of the Python in Science Conference Proceedings of the 21st Python in Science Conference(2022)
摘要
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.
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关键词
Materials Discovery,Materials Informatics,Materials Science
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