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.
Cite
@article{arxiv.2112.04977,
title = {Bringing Atomistic Deep Learning to Prime Time},
author = {Nathan C. Frey and Siddharth Samsi and Bharath Ramsundar and Connor W. Coley and Vijay Gadepally},
journal= {arXiv preprint arXiv:2112.04977},
year = {2021}
}
Comments
6 pages, 1 figure, NeurIPS 2021 AI for Science workshop