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cs.LG2024
MESS: Modern Electronic Structure Simulations
Hatem Helal, Andrew Fitzgibbon
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and mate…
cs.LG2024
Reducing the Cost of Quantum Chemical Data By Backpropagating Through Density Functional Theory
Alexander Mathiasen, Hatem Helal, Paul Balanca +6
Density Functional Theory (DFT) accurately predicts the quantum chemical properties of molecules, but scales as . Schütt et al. (2019) successfully appro…