Zhao Zhang

Second-order optimization methods have been developed to enhance convergence and generalization in deep neural network (DNN) training compared to first-order methods like Stochastic Gradient Descent (SGD). However, these methods face challenges in distributed settings due to high communication overhead. Gradient compression, a technique commonly used to accelerate communication for first-order approaches, often results in low communication reduction ratios, decreased model accuracy, and/or high compression overhead when applied to second-order methods. To address these limitations, we introduce a novel gradient compression method for second-order optimizers called COMPSO. This method effectively reduces communication costs while preserving the advantages of second-order optimization. COMPSO employs stochastic rounding to maintain accuracy and filters out minor gradients to improve compression ratios. Additionally, we develop GPU optimizations to minimize compression overhead and performance modeling to ensure end-to-end performance gains across various systems. Evaluation of COMPSO on different DNN models shows that it achieves a compression ratio of 22.1×, reduces communication time by 14.2×, and improves overall performance by 1.9×, all without any drop in model accuracy.

AlphaFold2 revolutionized structural biology with the ability to predict protein structures with exceptionally high accuracy. Its implementation, however, lacks the code and data required to train new models. These are necessary to (1) tackle new tasks, like protein–ligand complex structure prediction, (2) investigate the process by which the model learns and (3) assess the model’s capacity to generalize to unseen regions of fold space. Here we report OpenFold, a fast, memory efficient and trainable implementation of AlphaFold2. We train OpenFold from scratch, matching the accuracy of AlphaFold2. Having established parity, we find that OpenFold is remarkably robust at generalizing even when the size and diversity of its training set is deliberately limited, including near-complete elisions of classes of secondary structure elements. By analyzing intermediate structures produced during training, we also gain insights into the hierarchical manner in which OpenFold learns to fold. In sum, our studies demonstrate the power and utility of OpenFold, which we believe will prove to be a crucial resource for the protein modeling community.

Accommodating long-running deep learning (DL) training and inference jobs is challenging on GPU clusters that use traditional batch schedulers, such as Slurm. Given fixed wall clock time limits, DL researchers usually need to run a sequence of batch jobs and experience long interruptions on overloaded machines. Such interruptions significantly lower the research productivity and QoS for services that are deployed in production. To mitigate the issues from interruption, we propose the design of a proactive provisioner and investigate a set of statistical learning and reinforcement learning (RL) techniques, including random forest, xgboost, Deep Q-Network, and policy gradient. Using production job traces from three GPU clusters, we train each model using a subset of the trace and then evaluate their generality using the remaining validation subset. We introduce Mirage, a Slurm-compatible resource provisioner that integrates the candidate ML methods. Our experiments show that the Mirage can reduce interruption by 17--100% and safeguard 23%-76% of jobs with zero interruption across varying load levels on the three clusters.

A burst buffer is a common method to bridge the performance gap between the I/O needs of modern supercomputing applications and the performance of the shared file system on large-scale supercomputers. However, existing I/O sharing methods require resource isolation, offline profiling, or repeated execution that significantly limit the utilization and applicability of these systems. Here we present ThemisIO, a policy-driven I/O sharing framework for a remote-shared burst buffer: a dedicated group of I/O nodes, each with a local storage device. ThemisIO preserves high utilization by implementing opportunity fairness so that it can reallocate unused I/O resources to other applications. ThemisIO accurately and efficiently allocates I/O cycles among applications, purely based on real-time I/O behavior without requiring user-supplied information or offline-profiled application characteristics. ThemisIO supports a variety of fair sharing policies, such as user-fair, size-fair, as well as composite policies, e.g., group-then-user-fair. All these features are enabled by its statistical token design. ThemisIO can alter the execution order of incoming I/O requests based on assigned tokens to precisely balance I/O cycles between applications via time slicing, thereby enforcing processing isolation. Experiments using I/O benchmarks show that ThemisIO sustains 13.5--13.7% higher I/O throughput and 19.5--40.4% lower performance variation than existing algorithms. For real applications, ThemisIO significantly reduces the slowdown by 59.1--99.8% caused by I/O interference.