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.

SparQ Attention: Bandwidth-Efficient LLM Inference

Generative large language models (LLMs) have opened up numerous novel possibilities, but due to their significant computational requirements their ubiquitous use remains challenging. Some of the most useful applications require processing large numbers of samples at a time and using long contexts, both significantly increasing the memory communication load of the models. We introduce SparQ Attention, a technique for increasing the inference throughput of LLMs by reducing the memory bandwidth requirements within the attention blocks through selective fetching of the cached history. Our proposed technique can be applied directly to off-the-shelf LLMs during inference, without requiring any modification to the pre-training setup or additional fine-tuning. We show how SparQ Attention can decrease the attention memory bandwidth requirements up to eight times without any loss in accuracy by evaluating Llama 2 and Pythia models on a wide range of downstream tasks.

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.

Unit Scaling: Out-of-the-Box Low-Precision Training

We present unit scaling, a paradigm for designing deep learning models that simplifies the use of low-precision number formats. Training in FP16 or the recently proposed FP8 formats offers substantial efficiency gains, but can lack sufficient range for out-of-the-box training. Unit scaling addresses this by introducing a principled approach to model numerics: seeking unit variance of all weights, activations and gradients at initialisation. Unlike alternative methods, this approach neither requires multiple training runs to find a suitable scale nor has significant computational overhead. We demonstrate the efficacy of unit scaling across a range of models and optimisers. We further show that existing models can be adapted to be unit-scaled, training BERT-Large in FP16 and then FP8 with no degradation in accuracy.

BESS: Balanced Entity Sampling and Sharing for Large-Scale Knowledge Graph Completion

We present the award-winning submission to the WikiKG90Mv2 track of OGB-LSC@NeurIPS 2022. The task is link-prediction on the large-scale knowledge graph WikiKG90Mv2, consisting of 90M+ nodes and 600M+ edges. Our solution uses a diverse ensemble of $85$ Knowledge Graph Embedding models combining five different scoring functions (TransE, TransH, RotatE, DistMult, ComplEx) and two different loss functions (log-sigmoid, sampled softmax cross-entropy). Each individual model is trained in parallel on a Graphcore Bow Pod$_{16}$ using BESS (Balanced Entity Sampling and Sharing), a new distribution framework for KGE training and inference based on balanced collective communications between workers. Our final model achieves a validation MRR of 0.2922 and a test-challenge MRR of 0.2562, winning the first place in the competition. The code is publicly available at: https://github.com/graphcore/distributed-kge-poplar/tree/2022-ogb-submission.

8-bit Numerical Formats for Deep Neural Networks

Given the current trend of increasing size and complexity of machine learning architectures, it has become of critical importance to identify new approaches to improve the computational efficiency of model training. In this context, we address the advantages of floating-point over fixed-point representation, and present an in-depth study on the use of 8-bit floating-point number formats for activations, weights, and gradients for both training and inference. We explore the effect of different bit-widths for exponents and significands and different exponent biases. The experimental results demonstrate that a suitable choice of these low-precision formats enables faster training and reduced power consumption without any degradation in accuracy for a range of deep learning models for image classification and language processing.

Towards Structured Dynamic Sparse Pre-Training of BERT

Identifying algorithms for computational efficient unsupervised training of large language models is an important and active area of research. In this work, we develop and study a straightforward, dynamic always-sparse pre-training approach for BERT language modeling task, which leverages periodic compression steps based on magnitude pruning followed by random parameter re-allocation. This approach enables us to achieve Pareto improvements in terms of the number of floating-point operations (FLOPs) over statically sparse and dense models across a broad spectrum of network sizes. Furthermore, we demonstrate that training remains FLOP-efficient when using coarse-grained block sparsity, making it particularly promising for efficient execution on modern hardware accelerators.

Making EfficientNet More Efficient: Exploring Batch-Independent Normalization, Group Convolutions and Reduced Resolution Training

Much recent research has been dedicated to improving the efficiency of training and inference for image classification. This effort has commonly focused on explicitly improving theoretical efficiency, often measured as ImageNet validation accuracy per FLOP. These theoretical savings have, however, proven challenging to achieve in practice, particularly on high-performance training accelerators. In this work, we focus on improving the practical efficiency of the state-of-the-art EfficientNet models on a new class of accelerator, the Graphcore IPU. We do this by extending this family of models in the following ways: (i) generalising depthwise convolutions to group convolutions; (ii) adding proxy-normalized activations to match batch normalization performance with batch-independent statistics; (iii) reducing compute by lowering the training resolution and inexpensively fine-tuning at higher resolution. We find that these three methods improve the practical efficiency for both training and inference. Our code will be made available online.