2 citations · 3 across the 3 of their papers we have counts for
3 papers
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…
Role of Structural and Conformational Diversity for Machine Learning Potentials
Nikhil Shenoy, Prudencio Tossou, Emmanuel Noutahi +3
In the field of Machine Learning Interatomic Potentials (MLIPs), understanding the intricate relationship between data biases, specifically conformational and structural diversity,…
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…