Reducing the Cost of Quantum Chemical Data By Backpropagating Through Density Functional Theory

Density Functional Theory (DFT) accurately predicts the quantum chemical properties of molecules, but scales as $O(N_{\text{electrons}}^3)$. Sch\"utt et al. (2019) successfully approximate DFT 1000x faster with Neural Networks (NN). Arguably, the biggest problem one faces when scaling to larger molecules is the cost of DFT labels. For example, it took years to create the PCQ dataset (Nakata & Shimazaki, 2017) on which subsequent NNs are trained within a week. DFT labels molecules by minimizing energy $E(\cdot )$ as a "loss function." We bypass dataset creation by directly training NNs with $E(\cdot )$ as a loss function. For comparison, Sch\"utt et al. (2019) spent 626 hours creating a dataset on which they trained their NN for 160h, for a total of 786h; our method achieves comparable performance within 31h.

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

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 allowed 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. Code and dataset are available on Github: http://github.com/graphcore-research/pyscf-ipu

Training and inference of large language models using 8-bit floating point

FP8 formats are gaining popularity to boost the computational efficiency for training and inference of large deep learning models. Their main challenge is that a careful choice of scaling is needed to prevent degradation due to the reduced dynamic range compared to higher-precision formats. Although there exists ample literature about selecting such scalings for INT formats, this critical aspect has yet to be addressed for FP8. This paper presents a methodology to select the scalings for FP8 linear layers, based on dynamically updating per-tensor scales for the weights, gradients and activations. We apply this methodology to train and validate large language models of the type of GPT and Llama 2 using FP8, for model sizes ranging from 111M to 70B. To facilitate the understanding of the FP8 dynamics, our results are accompanied by plots of the per-tensor scale distribution for weights, activations and gradients during both training and inference.