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
106 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
16 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
4 2023 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, 2024
2 2024 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
2 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
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 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
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 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, 2024
2024 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
2022 Parallel filtering of large time series of data for filters having recursive dependencies H Helal
US Patent 10,671,624, 2020
2020 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 