DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies

In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scientific exploration, bringing significant advancements across sectors from drug development to renewable energy. To answer this call, we present DeepSpeed4Science initiative (deepspeed4science.ai) which aims to build unique capabilities through AI system technology innovations to help domain experts to unlock today's biggest science mysteries. By leveraging DeepSpeed's current technology pillars (training, inference and compression) as base technology enablers, DeepSpeed4Science will create a new set of AI system technologies tailored for accelerating scientific discoveries by addressing their unique complexity beyond the common technical approaches used for accelerating generic large language models (LLMs). In this paper, we showcase the early progress we made with DeepSpeed4Science in addressing two of the critical system challenges in structural biology research.

Benchmarking and In-depth Performance Study of Large Language Models on Habana Gaudi Processors

Transformer models have achieved remarkable success in various machine learning tasks but suffer from high computational complexity and resource requirements. The quadratic complexity of the self-attention mechanism further exacerbates these challenges when dealing with long sequences and large datasets. Specialized AI hardware accelerators, such as the Habana GAUDI architecture, offer a promising solution to tackle these issues. GAUDI features a Matrix Multiplication Engine (MME) and a cluster of fully programmable Tensor Processing Cores (TPC). This paper explores the untapped potential of using GAUDI processors to accelerate Transformer-based models, addressing key challenges in the process. Firstly, we provide a comprehensive performance comparison between the MME and TPC components, illuminating their relative strengths and weaknesses. Secondly, we explore strategies to optimize MME and TPC utilization, offering practical insights to enhance computational efficiency. Thirdly, we evaluate the performance of Transformers on GAUDI, particularly in handling long sequences and uncovering performance bottlenecks. Lastly, we evaluate the end-to-end performance of two Transformer-based large language models (LLM) on GAUDI. The contributions of this work encompass practical insights for practitioners and researchers alike. We delve into GAUDI's capabilities for Transformers through systematic profiling, analysis, and optimization exploration. Our study bridges a research gap and offers a roadmap for optimizing Transformer-based model training on the GAUDI architecture.

DeepSpeed Ulysses: System Optimizations for Enabling Training of Extreme Long Sequence Transformer Models

Computation in a typical Transformer-based large language model (LLM) can be characterized by batch size, hidden dimension, number of layers, and sequence length. Until now, system works for accelerating LLM training have focused on the first three dimensions: data parallelism for batch size, tensor parallelism for hidden size and pipeline parallelism for model depth or layers. These widely studied forms of parallelism are not targeted or optimized for long sequence Transformer models. Given practical application needs for long sequence LLM, renewed attentions are being drawn to sequence parallelism. However, existing works in sequence parallelism are constrained by memory-communication inefficiency, limiting their scalability to long sequence large models. In this work, we introduce DeepSpeed-Ulysses, a novel, portable and effective methodology for enabling highly efficient and scalable LLM training with extremely long sequence length. DeepSpeed-Ulysses at its core partitions input data along the sequence dimension and employs an efficient all-to-all collective communication for attention computation. Theoretical communication analysis shows that whereas other methods incur communication overhead as sequence length increases, DeepSpeed-Ulysses maintains constant communication volume when sequence length and compute devices are increased proportionally. Furthermore, experimental evaluations show that DeepSpeed-Ulysses trains 2.5X faster with 4X longer sequence length than the existing method SOTA baseline.

PapagAI:Automated Feedback for Reflective Essays

Written reflective practice is a regular exercise pre-service teachers perform during their higher education. Usually, their lecturers are expected to provide individual feedback, which can be a challenging task to perform on a regular basis. In this paper, we present the first open-source automated feedback tool based on didactic theory and implemented as a hybrid AI system. We describe the components and discuss the advantages and disadvantages of our system compared to the state-of-art generative large language models. The main objective of our work is to enable better learning outcomes for students and to complement the teaching activities of lecturers.

HEAT: A Highly Efficient and Affordable Training System for Collaborative Filtering Based Recommendation on CPUs

Collaborative filtering (CF) has been proven to be one of the most effective techniques for recommendation. Among all CF approaches, SimpleX is the state-of-the-art method that adopts a novel loss function and a proper number of negative samples. However, there is no work that optimizes SimpleX on multi-core CPUs, leading to limited performance. To this end, we perform an in-depth profiling and analysis of existing SimpleX implementations and identify their performance bottlenecks including (1) irregular memory accesses, (2) unnecessary memory copies, and (3) redundant computations. To address these issues, we propose an efficient CF training system (called HEAT) that fully enables the multi-level caching and multi-threading capabilities of modern CPUs. Specifically, the optimization of HEAT is threefold: (1) It tiles the embedding matrix to increase data locality and reduce cache misses (thus reduces read latency); (2) It optimizes stochastic gradient descent (SGD) with sampling by parallelizing vector products instead of matrix-matrix multiplications, in particular the similarity computation therein, to avoid memory copies for matrix data preparation; and (3) It aggressively reuses intermediate results from the forward phase in the backward phase to alleviate redundant computation. Evaluation on five widely used datasets with both x86- and ARM-architecture processors shows that HEAT achieves up to 45.2X speedup over existing CPU solution and 4.5X speedup and 7.9X cost reduction in Cloud over existing GPU solution with NVIDIA V100 GPU.

HALOC: Hardware-Aware Automatic Low-Rank Compression for Compact Neural Networks

Low-rank compression is an important model compression strategy for obtaining compact neural network models. In general, because the rank values directly determine the model complexity and model accuracy, proper selection of layer-wise rank is very critical and desired. To date, though many low-rank compression approaches, either selecting the ranks in a manual or automatic way, have been proposed, they suffer from costly manual trials or unsatisfied compression performance. In addition, all of the existing works are not designed in a hardware-aware way, limiting the practical performance of the compressed models on real-world hardware platforms. To address these challenges, in this paper we propose HALOC, a hardware-aware automatic low-rank compression framework. By interpreting automatic rank selection from an architecture search perspective, we develop an end-to-end solution to determine the suitable layer-wise ranks in a differentiable and hardware-aware way. We further propose design principles and mitigation strategy to efficiently explore the rank space and reduce the potential interference problem. Experimental results on different datasets and hardware platforms demonstrate the effectiveness of our proposed approach. On CIFAR-10 dataset, HALOC enables 0.07% and 0.38% accuracy increase over the uncompressed ResNet-20 and VGG-16 models with 72.20% and 86.44% fewer FLOPs, respectively. On ImageNet dataset, HALOC achieves 0.9% higher top-1 accuracy than the original ResNet-18 model with 66.16% fewer FLOPs. HALOC also shows 0.66% higher top-1 accuracy increase than the state-of-the-art automatic low-rank compression solution with fewer computational and memory costs. In addition, HALOC demonstrates the practical speedups on different hardware platforms, verified by the measurement results on desktop GPU, embedded GPU and ASIC accelerator.

SOLAR: A Highly Optimized Data Loading Framework for Distributed Training of CNN-based Scientific Surrogates

CNN-based surrogates have become prevalent in scientific applications to replace conventional time-consuming physical approaches. Although these surrogates can yield satisfactory results with significantly lower computation costs over small training datasets, our benchmarking results show that data-loading overhead becomes the major performance bottleneck when training surrogates with large datasets. In practice, surrogates are usually trained with high-resolution scientific data, which can easily reach the terabyte scale. Several state-of-the-art data loaders are proposed to improve the loading throughput in general CNN training; however, they are sub-optimal when applied to the surrogate training. In this work, we propose SOLAR, a surrogate data loader, that can ultimately increase loading throughput during the training. It leverages our three key observations during the benchmarking and contains three novel designs. Specifically, SOLAR first generates a pre-determined shuffled index list and accordingly optimizes the global access order and the buffer eviction scheme to maximize the data reuse and the buffer hit rate. It then proposes a tradeoff between lightweight computational imbalance and heavyweight loading workload imbalance to speed up the overall training. It finally optimizes its data access pattern with HDF5 to achieve a better parallel I/O throughput. Our evaluation with three scientific surrogates and 32 GPUs illustrates that SOLAR can achieve up to 24.4X speedup over PyTorch Data Loader and 3.52X speedup over state-of-the-art data loaders.

H-GCN: A Graph Convolutional Network Accelerator on Versal ACAP Architecture

Graph Neural Networks (GNNs) have drawn tremendous attention due to their unique capability to extend Machine Learning (ML) approaches to applications broadly-defined as having unstructured data, especially graphs. Compared with other Machine Learning (ML) modalities, the acceleration of Graph Neural Networks (GNNs) is more challenging due to the irregularity and heterogeneity derived from graph typologies. Existing efforts, however, have focused mainly on handling graphs' irregularity and have not studied their heterogeneity. To this end we propose H-GCN, a PL (Programmable Logic) and AIE (AI Engine) based hybrid accelerator that leverages the emerging heterogeneity of Xilinx Versal Adaptive Compute Acceleration Platforms (ACAPs) to achieve high-performance GNN inference. In particular, H-GCN partitions each graph into three subgraphs based on its inherent heterogeneity, and processes them using PL and AIE, respectively. To further improve performance, we explore the sparsity support of AIE and develop an efficient density-aware method to automatically map tiles of sparse matrix-matrix multiplication (SpMM) onto the systolic tensor array. Compared with state-of-the-art GCN accelerators, H-GCN achieves, on average, speedups of 1.1~2.3X.

COMET: A Novel Memory-Efficient Deep Learning Training Framework by Using Error-Bounded Lossy Compression

Training wide and deep neural networks (DNNs) require large amounts of storage resources such as memory because the intermediate activation data must be saved in the memory during forward propagation and then restored for backward propagation. However, state-of-the-art accelerators such as GPUs are only equipped with very limited memory capacities due to hardware design constraints, which significantly limits the maximum batch size and hence performance speedup when training large-scale DNNs. Traditional memory saving techniques either suffer from performance overhead or are constrained by limited interconnect bandwidth or specific interconnect technology. In this paper, we propose a novel memory-efficient CNN training framework (called COMET) that leverages error-bounded lossy compression to significantly reduce the memory requirement for training, to allow training larger models or to accelerate training. Different from the state-of-the-art solutions that adopt image-based lossy compressors (such as JPEG) to compress the activation data, our framework purposely adopts error-bounded lossy compression with a strict error-controlling mechanism. Specifically, we perform a theoretical analysis on the compression error propagation from the altered activation data to the gradients, and empirically investigate the impact of altered gradients over the training process. Based on these analyses, we optimize the error-bounded lossy compression and propose an adaptive error-bound control scheme for activation data compression. We evaluate our design against state-of-the-art solutions with five widely-adopted CNNs and ImageNet dataset. Experiments demonstrate that our proposed framework can significantly reduce the training memory consumption by up to 13.5X over the baseline training and 1.8X over another state-of-the-art compression-based framework, respectively, with little or no accuracy loss.