Minimal parameter implicit solvent model for ab initio electronic-structure calculations J Dziedzic, HH Helal, CK Skylaris, AA Mostofi, MC Payne
Europhysics Letters 95 (4), 43001, 2011
112 2011 Gps++: An optimised hybrid mpnn/transformer for molecular property prediction D Masters, J Dean, K Klaser, Z Li, S Maddrell-Mander, A Sanders, H Helal, ...
arXiv preprint arXiv:2212.02229, 2022
33 2022 Gps++: Reviving the art of message passing for molecular property prediction D Masters, J Dean, K Klaser, Z Li, S Maddrell-Mander, A Sanders, H Helal, ...
arXiv preprint arXiv:2302.02947, 2023
10 2023 Acceleration of graph neural network-based prediction models in chemistry via co-design optimization on intelligence processing units H Helal, J Firoz, JA Bilbrey, H Sprueill, KM Herman, MM Krell, T Murray, ...
Journal of Chemical Information and Modeling 64 (5), 1568-1580, 2024
5 2024 Generating QM1B with PySCF A Mathiasen, H Helal, K Klaser, P Balanca, J Dean, C Luschi, D Beaini, ...
Advances in Neural Information Processing Systems 36, 55036-55050, 2023
5 2023 Extreme acceleration of graph neural network-based prediction models for quantum chemistry H Helal, J Firoz, J Bilbrey, MM Krell, T Murray, A Li, S Xantheas, ...
arXiv preprint arXiv:2211.13853, 2022
4 2022 Reducing the cost of quantum chemical data by backpropagating through density functional theory A Mathiasen, H Helal, P Balanca, A Krzywaniak, A Parviz, F Hvilshøj, ...
arXiv preprint arXiv:2402.04030, 2024
3 2024 Reducing down (stream) time: Pretraining molecular gnns using heterogeneous ai accelerators JA Bilbrey, KM Herman, H Sprueill, SS Xantheas, P Das, ML Roldan, ...
arXiv preprint arXiv:2211.04598, 2022
2 2022 Parallel filtering of large time series of data for filters having recursive dependencies H Helal
US Patent 10,671,624, 2020
2 2020 MESS: Modern Electronic Structure Simulations H Helal, A Fitzgibbon
arXiv preprint arXiv:2406.03121, 2024
1 2024 Repurposing density functional theory to suit deep learning A Mathiasen, H Helal, P Balanca, K Klaeser, J Dean, C Luschi, D Beaini, ...
1st Workshop on the Synergy of Scientific and Machine Learning Modeling …, 2023
1 2023 Tuple Packing: Efficient Batching of Small Graphs in Graph Neural Networks MM Krell, M Lopez, S Anand, H Helal, AW Fitzgibbon
arXiv preprint arXiv:2209.06354, 2022
1 2022 Including solvent effects in first-principles simulations of biological systems: development, implementation, and application of an implicit solvent model HHA Helal
University of Cambridge, 2011
1 2011 Implicit solvent model for density functional theory calculations H Helal, M Payne, AA Mostofi
APS March Meeting Abstracts 2010, P28. 007, 2010
2010 Implicit solvent model for linear-scaling first-principles electronic structure calculations HH Helal, M Payne, AA Mostofi
APS March Meeting Abstracts, L39. 006, 2009
2009 