421 citations · 1.2k across the 38 of their papers we have counts for
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Foundation Models for Discovery and Exploration in Chemical Space
Alexius Wadell, Anoushka Bhutani, Victor Azumah +26
Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches…
Differentiable Modeling and Optimization of Battery Electrolyte Mixtures Using Geometric Deep Learning
Shang Zhu, Bharath Ramsundar, Emil Annevelink +5
Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyt…
FastFlows: Flow-Based Models for Molecular Graph Generation
Nathan C. Frey, Vijay Gadepally, Bharath Ramsundar
We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an…