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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…
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…
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…
GPS++: Reviving the Art of Message Passing for Molecular Property Prediction
Dominic Masters, Josef Dean, Kerstin Klaser +9
We present GPS++, a hybrid Message Passing Neural Network / Graph Transformer model for molecular property prediction. Our model integrates a well-tuned local message passing compo…