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Bringing Atomistic Deep Learning to Prime Time
Nathan Frey · Siddharth Samsi · Bharath Ramsundar · Connor Coley

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in AI for Science: Mind the Gaps »
Event URL: https://openreview.net/forum?id=TpCJZjDEsXe »

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.

Author Information

Nathan Frey (Massachusetts Institute of Technology)

I am a theoretical materials physicist, National Defense Science & Engineering Graduate fellow, and PhD candidate in Materials Science & Engineering at the University of Pennsylvania in Philadelphia. I use multiscale modeling and computational techniques, including machine learning, to discover and design new materials for next-generation information processing platforms and sustainable energy applications.

Siddharth Samsi (MIT Lincoln Laboratory)
Bharath Ramsundar (DeepChem)
Connor Coley (MIT)

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