49 citations · 52 across the 3 of their papers we have counts for
3 papers
Roughness of molecular property landscapes and its impact on modellability
Matteo Aldeghi, David E. Graff, Nathan Frey +4
In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemi…
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…