Trillion Parameter AI Serving Infrastructure for Scientific Discovery: A Survey and Vision

Deep learning methods are transforming research, enabling new techniques, and ultimately leading to new discoveries. As the demand for more capable AI models continues to grow, we are now entering an era of Trillion Parameter Models (TPM), or models with more than a trillion parameters -- such as Huawei's PanGu-$\Sigma$. We describe a vision for the ecosystem of TPM users and providers that caters to the specific needs of the scientific community. We then outline the significant technical challenges and open problems in system design for serving TPMs to enable scientific research and discovery. Specifically, we describe the requirements of a comprehensive software stack and interfaces to support the diverse and flexible requirements of researchers.

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.

Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources

Applications that fuse machine learning and simulation can benefit from the use of multiple computing resources, with, for example, simulation codes running on highly parallel supercomputers and AI training and inference tasks on specialized accelerators. Here, we present our experiences deploying two AI-guided simulation workflows across such heterogeneous systems. A unique aspect of our approach is our use of cloud-hosted management services to manage challenging aspects of cross-resource authentication and authorization, function-as-a-service (FaaS) function invocation, and data transfer. We show that these methods can achieve performance parity with systems that rely on direct connection between resources. We achieve parity by integrating the FaaS system and data transfer capabilities with a system that passes data by reference among managers and workers, and a user-configurable steering algorithm to hide data transfer latencies. We anticipate that this ease of use can enable routine use of heterogeneous resources in computational science.

Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing

Scientific applications that involve simulation ensembles can be accelerated greatly by using experiment design methods to select the best simulations to perform. Methods that use machine learning (ML) to create proxy models of simulations show particular promise for guiding ensembles but are challenging to deploy because of the need to coordinate dynamic mixes of simulation and learning tasks. We present Colmena, an open-source Python framework that allows users to steer campaigns by providing just the implementations of individual tasks plus the logic used to choose which tasks to execute when. Colmena handles task dispatch, results collation, ML model invocation, and ML model (re)training, using Parsl to execute tasks on HPC systems. We describe the design of Colmena and illustrate its capabilities by applying it to electrolyte design, where it both scales to 65536 CPUs and accelerates the discovery rate for high-performance molecules by a factor of 100 over unguided searches.

KAISA: An Adaptive Second-order Optimizer Framework for Deep Neural Networks

Kronecker-factored Approximate Curvature (K-FAC) has recently been shown to converge faster in deep neural network (DNN) training than stochastic gradient descent (SGD); however, K-FAC's larger memory footprint hinders its applicability to large models. We present KAISA, a K-FAC-enabled, Adaptable, Improved, and ScAlable second-order optimizer framework that adapts the memory footprint, communication, and computation given specific models and hardware to achieve maximized performance and enhanced scalability. We quantify the tradeoffs between memory and communication cost and evaluate KAISA on large models, including ResNet-50, Mask R-CNN, U-Net, and BERT, on up to 128 NVIDIA A100 GPUs. Compared to the original optimizers, KAISA converges 18.1-36.3% faster across applications with the same global batch size. Under a fixed memory budget, KAISA converges 32.5% and 41.6% faster in ResNet-50 and BERT-Large, respectively. KAISA can balance memory and communication to achieve scaling efficiency equal to or better than the baseline optimizers.

AI- and HPC-enabled Lead Generation for SARS-CoV-2: Models and Processes to Extract Druglike Molecules Contained in Natural Language Text

Researchers worldwide are seeking to repurpose existing drugs or discover new drugs to counter the disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). A promising source of candidates for such studies is molecules that have been reported in the scientific literature to be drug-like in the context of coronavirus research. We report here on a project that leverages both human and artificial intelligence to detect references to drug-like molecules in free text. We engage non-expert humans to create a corpus of labeled text, use this labeled corpus to train a named entity recognition model, and employ the trained model to extract 10912 drug-like molecules from the COVID-19 Open Research Dataset Challenge (CORD-19) corpus of 198875 papers. Performance analyses show that our automated extraction model can achieve performance on par with that of non-expert humans.

Convolutional Neural Network Training with Distributed K-FAC

Training neural networks with many processors can reduce time-to-solution; however, it is challenging to maintain convergence and efficiency at large scales. The Kronecker-factored Approximate Curvature (K-FAC) was recently proposed as an approximation of the Fisher Information Matrix that can be used in natural gradient optimizers. We investigate here a scalable K-FAC design and its applicability in convolutional neural network (CNN) training at scale. We study optimization techniques such as layer-wise distribution strategies, inverse-free second-order gradient evaluation, and dynamic K-FAC update decoupling to reduce training time while preserving convergence. We use residual neural networks (ResNet) applied to the CIFAR-10 and ImageNet-1k datasets to evaluate the correctness and scalability of our K-FAC gradient preconditioner. With ResNet-50 on the ImageNet-1k dataset, our distributed K-FAC implementation converges to the 75.9% MLPerf baseline in 18-25% less time than does the classic stochastic gradient descent (SGD) optimizer across scales on a GPU cluster.