Bringing Atomistic Deep Learning to Prime Time

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.

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Cite

Text

Frey et al. "Bringing Atomistic Deep Learning to Prime Time." NeurIPS 2021 Workshops: AI4Science, 2021.

Markdown

[Frey et al. "Bringing Atomistic Deep Learning to Prime Time." NeurIPS 2021 Workshops: AI4Science, 2021.](https://mlanthology.org/neuripsw/2021/frey2021neuripsw-bringing/)

BibTeX

@inproceedings{frey2021neuripsw-bringing,
  title     = {{Bringing Atomistic Deep Learning to Prime Time}},
  author    = {Frey, Nathan C. and Samsi, Siddharth and Ramsundar, Bharath and Coley, Connor W. and Gadepally, Vijay},
  booktitle = {NeurIPS 2021 Workshops: AI4Science},
  year      = {2021},
  url       = {https://mlanthology.org/neuripsw/2021/frey2021neuripsw-bringing/}
}