Bringing Atomistic Deep Learning to Prime Time
2021-12-09NeurIPS Workshop AI4Scien 2021Unverified0· sign in to hype
Nathan C. Frey, Siddharth Samsi, Bharath Ramsundar, Connor W. Coley, Vijay Gadepally
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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.