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Bringing Atomistic Deep Learning to Prime Time

Date Published

2021-12-09


Nathan C. Frey, Siddharth Samsi, Bharath Ramsundar, Connor W Coley, Vijay Gadepally

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Abstract

Bringing Atomistic Deep Learning to Prime Time

Artificial intelligence has not yet revolutionized the design of materials and molecules. In this perspective, we identify four barriers preventing the integration of atomistic deep learning, molecular science, and high-performance computing. We outline focused research efforts to address the opportunities presented by these challenges.

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