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

Alexander Mathiasen, Hatem Helal, Kerstin Klaeser, Paul Balanca, Josef Dean, Carlo Luschi, Dominique Beaini, Andrew William Fitzgibbon, Dominic Masters

Keywords: create, density functional theory, dataset, quantum chemistry, molecules, deep learning

TL;DR: A hardware accelerated data generator for Quantum Chemistry with a dataset containing 10^9 training examples.

Abstract: The emergence of foundation models in Computer Vision and Natural Language Processing have resulted in immense progress on downstream tasks. This progress was enabled by datasets with billions of training examples. 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. These datasets are limited in size because the labels are computed using the accurate (but computationally demanding) predictions of Density Functional Theory (DFT). Notably, prior DFT datasets were created using CPU supercomputers without leveraging hardware acceleration. In this paper, we take a first step towards utilising hardware accelerators by introducing the data generator PySCF$_{\text{IPU}}$ using Intelligence Processing Units (IPUs). This allows us to create the dataset QM1B with one billion training examples containing 9-11 heavy atoms. We demonstrate that a simple baseline neural network (SchNet 9M) improves its performance by simply increasing the amount of training data without additional inductive biases. To encourage future researchers to use QM1B responsibly, we highlight several limitations of QM1B and emphasise the low resolution of our DFT options, which also serves as motivation for even larger, more accurate datasets.

Submission Number: 759