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physics.chem-ph2023
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…
cs.LG2023
Open Source Infrastructure for Differentiable Density Functional Theory
Advika Vidhyadhiraja, Arun Pa Thiagarajan, Shang Zhu +2
Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requi…