Get our free extension to see links to code for papers anywhere online!

Chrome logo  Add to Chrome

Firefox logo Add to Firefox

GPS++: Reviving the Art of Message Passing for Molecular Property Prediction


Feb 06, 2023
Dominic Masters, Josef Dean, Kerstin Klaser, Zhiyi Li, Sam Maddrell-Mander, Adam Sanders, Hatem Helal, Deniz Beker, Andrew Fitzgibbon, Shenyang Huang, Ladislav Rampášek, Dominique Beaini

Add code

* arXiv admin note: text overlap with arXiv:2212.02229 

   Access Paper or Ask Questions

GPS++: An Optimised Hybrid MPNN/Transformer for Molecular Property Prediction


Dec 06, 2022
Dominic Masters, Josef Dean, Kerstin Klaser, Zhiyi Li, Sam Maddrell-Mander, Adam Sanders, Hatem Helal, Deniz Beker, Ladislav Rampášek, Dominique Beaini

Add code


   Access Paper or Ask Questions

Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry


Nov 25, 2022
Hatem Helal, Jesun Firoz, Jenna Bilbrey, Mario Michael Krell, Tom Murray, Ang Li, Sotiris Xantheas, Sutanay Choudhury

Add code


   Access Paper or Ask Questions

Reducing Down(stream)time: Pretraining Molecular GNNs using Heterogeneous AI Accelerators


Nov 08, 2022
Jenna A. Bilbrey, Kristina M. Herman, Henry Sprueill, Soritis S. Xantheas, Payel Das, Manuel Lopez Roldan, Mike Kraus, Hatem Helal, Sutanay Choudhury

Add code

* Machine Learning and the Physical Sciences Workshop at the 36th conference on Neural Information Processing Systems (NeurIPS) 

   Access Paper or Ask Questions

Tuple Packing: Efficient Batching of Small Graphs in Graph Neural Networks


Sep 18, 2022
Mario Michael Krell, Manuel Lopez, Sreenidhi Anand, Hatem Helal, Andrew William Fitzgibbon

Add code


   Access Paper or Ask Questions