Impacts of floating-point non-associativity on reproducibility for HPC and deep learning applications

Run-by-run variability in parallel programs caused by floating-point non-associativity (FPNA) has been known to significantly affect reproducibility in iterative algorithms, due to accumulating errors. Non-reproducibility negatively affects efficiency and effectiveness of correctness testing for stochastic programs. Recently, the sensitivity of deep learning (DL) training and inference pipelines to FPNA have been found to be extreme, and can prevent certification for commercial applications, accurate assessment of robustness and sensitivity, and bug detection. New approaches in scientific computing applications have coupled DL models with high-performance computing (HPC) simulations, leading to an aggravation of debugging and testing challenges. Here we perform an investigation of the statistical properties of FPNA within modern parallel programming models, analyze performance and productivity impacts of replacing atomic operations with deterministic alternatives on GPUs, and examine the recently-added deterministic options within the PyTorch framework within the context of GPU deployment, uncovering and quantifying the impacts of input parameters triggering run-by-run variability and reporting on the reliability and completeness of the documentation. Finally, we evaluate the strategy of exploiting automatic determinism provided by deterministic hardware, using the Groq LPU$^{TM}$ accelerator for inference portions of the DL pipeline. We demonstrate the benefits that this strategy can provide within reproducibility and correctness efforts.

Scientific Computing with Large Language Models

We provide an overview of the emergence of large language models for scientific computing applications. We highlight use cases that involve natural language processing of scientific documents and specialized languages designed to describe physical systems. For the former, chatbot style applications appear in medicine, mathematics and physics and can be used iteratively with domain experts for problem solving. We also review specialized languages within molecular biology, the languages of molecules, proteins, and DNA where language models are being used to predict properties and even create novel physical systems at much faster rates than traditional computing methods.