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

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.

Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets

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.

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

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.

Molecular Property Prediction Property Prediction

GPS++: An Optimised Hybrid MPNN/Transformer 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.

Denoising Molecular Property Prediction +1