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Hatem Helal

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Reducing the Cost of Quantum Chemical Data By Backpropagating Through Density Functional Theory

Feb 06, 2024
Alexander Mathiasen, Hatem Helal, Paul Balanca, Adam Krzywaniak, Ali Parviz, Frederik Hvilshøj, Blazej Banaszewski, Carlo Luschi, Andrew William Fitzgibbon

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Generating QM1B with PySCF$_{\text{IPU}}$

Nov 02, 2023
Alexander Mathiasen, Hatem Helal, Kerstin Klaser, Paul Balanca, Josef Dean, Carlo Luschi, Dominique Beaini, Andrew Fitzgibbon, Dominic Masters

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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

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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

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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

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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

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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

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