Bringing Atomistic Deep Learning to Prime Time
This perspective addresses the problem of AI not revolutionizing materials and molecule design for researchers in computational science, but it is incremental as it focuses on identifying barriers rather than presenting new solutions.
The paper identifies four barriers preventing the integration of atomistic deep learning, molecular science, and high-performance computing, and outlines research efforts to address these challenges.
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.