2 papers
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…
cs.LG2023
Generating QM1B with PySCF
Alexander Mathiasen, Hatem Helal, Kerstin Klaser +6
The emergence of foundation models in Computer Vision and Natural Language Processing have resulted in immense progress on downstream tasks. This progress was enabled by datasets w…