Designing Accurate Emulators for Scientific Processes using Calibration-Driven Deep Models

Predictive models that accurately emulate complex scientific processes can achieve exponential speed-ups over numerical simulators or experiments, and at the same time provide surrogates for improving the subsequent analysis. Consequently, there is a recent surge in utilizing modern machine learning (ML) methods, such as deep neural networks, to build data-driven emulators. While the majority of existing efforts has focused on tailoring off-the-shelf ML solutions to better suit the scientific problem at hand, we study an often overlooked, yet important, problem of choosing loss functions to measure the discrepancy between observed data and the predictions from a model. Due to lack of better priors on the expected residual structure, in practice, simple choices such as the mean squared error and the mean absolute error are made. However, the inherent symmetric noise assumption made by these loss functions makes them inappropriate in cases where the data is heterogeneous or when the noise distribution is asymmetric. We propose Learn-by-Calibrating (LbC), a novel deep learning approach based on interval calibration for designing emulators in scientific applications, that are effective even with heterogeneous data and are robust to outliers. Using a large suite of use-cases, we show that LbC provides significant improvements in generalization error over widely-adopted loss function choices, achieves high-quality emulators even in small data regimes and more importantly, recovers the inherent noise structure without any explicit priors.

Merlin: Enabling Machine Learning-Ready HPC Ensembles

With the growing complexity of computational and experimental facilities, many scientific researchers are turning to machine learning (ML) techniques to analyze large scale ensemble data. With complexities such as multi-component workflows, heterogeneous machine architectures, parallel file systems, and batch scheduling, care must be taken to facilitate this analysis in a high performance computing (HPC) environment. In this paper, we present Merlin, a workflow framework to enable large ML-friendly ensembles of scientific HPC simulations. By augmenting traditional HPC with distributed compute technologies, Merlin aims to lower the barrier for scientific subject matter experts to incorporate ML into their analysis. In addition to its design and some examples, we describe how Merlin was deployed on the Sierra Supercomputer at Lawrence Livermore National Laboratory to create an unprecedented benchmark inertial confinement fusion dataset of approximately 100 million individual simulations and over 24 terabytes of multi-modal physics-based scalar, vector and hyperspectral image data.

Parallelizing Training of Deep Generative Models on Massive Scientific Datasets

Training deep neural networks on large scientific data is a challenging task that requires enormous compute power, especially if no pre-trained models exist to initialize the process. We present a novel tournament method to train traditional as well as generative adversarial networks built on LBANN, a scalable deep learning framework optimized for HPC systems. LBANN combines multiple levels of parallelism and exploits some of the worlds largest supercomputers. We demonstrate our framework by creating a complex predictive model based on multi-variate data from high-energy-density physics containing hundreds of millions of images and hundreds of millions of scalar values derived from tens of millions of simulations of inertial confinement fusion. Our approach combines an HPC workflow and extends LBANN with optimized data ingestion and the new tournament-style training algorithm to produce a scalable neural network architecture using a CORAL-class supercomputer. Experimental results show that 64 trainers (1024 GPUs) achieve a speedup of 70.2 over a single trainer (16 GPUs) baseline, and an effective 109% parallel efficiency.