2 code implementations • NeurIPS 2023 • Alexander Mathiasen, Hatem Helal, Kerstin Klaser, Paul Balanca, Josef Dean, Carlo Luschi, Dominique Beaini, Andrew Fitzgibbon, Dominic Masters
Similar benefits are yet to be unlocked for quantum chemistry, where the potential of deep learning is constrained by comparatively small datasets with 100k to 20M training examples.
1 code implementation • 6 Oct 2023 • Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, Samuel Maddrell-Mander, Callum McLean, Frederik Wenkel, Luis Müller, Jama Hussein Mohamud, Ali Parviz, Michael Craig, Michał Koziarski, Jiarui Lu, Zhaocheng Zhu, Cristian Gabellini, Kerstin Klaser, Josef Dean, Cas Wognum, Maciej Sypetkowski, Guillaume Rabusseau, Reihaneh Rabbany, Jian Tang, Christopher Morris, Ioannis Koutis, Mirco Ravanelli, Guy Wolf, Prudencio Tossou, Hadrien Mary, Therence Bois, Andrew Fitzgibbon, Błażej Banaszewski, Chad Martin, Dominic Masters
Recently, pre-trained foundation models have enabled significant advancements in multiple fields.
1 code implementation • 6 Feb 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
We present GPS++, a hybrid Message Passing Neural Network / Graph Transformer model for molecular property prediction.
1 code implementation • 18 Nov 2022 • Dominic Masters, Josef Dean, Kerstin Klaser, Zhiyi Li, Sam Maddrell-Mander, Adam Sanders, Hatem Helal, Deniz Beker, Ladislav Rampášek, Dominique Beaini
This technical report presents GPS++, the first-place solution to the Open Graph Benchmark Large-Scale Challenge (OGB-LSC 2022) for the PCQM4Mv2 molecular property prediction task.
no code implementations • 7 Nov 2021 • Pedro Borges, Richard Shaw, Thomas Varsavsky, Kerstin Klaser, David Thomas, Ivana Drobnjak, Sebastien Ourselin, M Jorge Cardoso
Combining multi-site data can strengthen and uncover trends, but is a task that is marred by the influence of site-specific covariates that can bias the data and therefore any downstream analyses.
no code implementations • 4 Nov 2021 • Pedro Borges, Richard Shaw, Thomas Varsavsky, Kerstin Klaser, David Thomas, Ivana Drobnjak, Sebastien Ourselin, M Jorge Cardoso
Being able to adequately process and combine data arising from different sites is crucial in neuroimaging, but is difficult, owing to site, sequence and acquisition-parameter dependent biases.
1 code implementation • 2 Nov 2020 • Benjamin Murray, Eric Kerfoot, Mark S. Graham, Carole H. Sudre, Erika Molteni, Liane S. Canas, Michela Antonelli, Kerstin Klaser, Alessia Visconti, Andrew T. Chan, Paul W. Franks, Richard Davies, Jonathan Wolf, Tim Spector, Claire J. Steves, Marc Modat, Sebastien Ourselin
We present ExeTera, an open source data curation software designed to address scalability challenges and to enable reproducible research across an international research group for datasets such as the Covid Symptom Study dataset.