Poster
in
Workshop: AI for Science: Mind the Gaps

Bringing Atomistic Deep Learning to Prime Time

Nathan Frey · Siddharth Samsi · Bharath Ramsundar · Connor Coley


Abstract:

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.