292 citations · 537 across the 17 of their papers we have counts for
3 papers · 1 filter
Bringing Atomistic Deep Learning to Prime Time
Nathan C. Frey, Siddharth Samsi, Bharath Ramsundar +2
Artificial intelligence has not yet revolutionized the design of materials and molecules. In this perspective, we identify four barriers preventing the integration of atomistic dee…
Scalable Geometric Deep Learning on Molecular Graphs
Nathan C. Frey, Siddharth Samsi, Joseph McDonald +3
Deep learning in molecular and materials sciences is limited by the lack of integration between applied science, artificial intelligence, and high-performance computing. Bottleneck…
The Pseudo Projection Operator: Applications of Deep Learning to Projection Based Filtering in Non-Trivial Frequency Regimes
Matthew L. Weiss, Nathan C. Frey, Siddharth Samsi +2
Traditional frequency based projection filters, or projection operators (PO), separate signal and noise through a series of transformations which remove frequencies where noise is…