A Molecular-MNIST Dataset for Machine Learning Study on Diffraction Imaging and Microscopy

An image dataset of 10 different size molecules, where each molecule has 2,000 structural variants, is generated from the 2D cross-sectional projection of Molecular Dynamics trajectories. The purpose of this dataset is to provide a benchmark dataset for the increasing need of machine learning, deep learning and image processing on the study of scattering, imaging and microscopy.

Deep Learning at 15PF: Supervised and Semi-Supervised Classification for Scientific Data

This paper presents the first, 15-PetaFLOP Deep Learning system for solving scientific pattern classification problems on contemporary HPC architectures. We develop supervised convolutional architectures for discriminating signals in high-energy physics data as well as semi-supervised architectures for localizing and classifying extreme weather in climate data. Our Intelcaffe-based implementation obtains $\sim$2TFLOP/s on a single Cori Phase-II Xeon-Phi node. We use a hybrid strategy employing synchronous node-groups, while using asynchronous communication across groups. We use this strategy to scale training of a single model to $\sim$9600 Xeon-Phi nodes; obtaining peak performance of 11.73-15.07 PFLOP/s and sustained performance of 11.41-13.27 PFLOP/s. At scale, our HEP architecture produces state-of-the-art classification accuracy on a dataset with 10M images, exceeding that achieved by selections on high-level physics-motivated features. Our semi-supervised architecture successfully extracts weather patterns in a 15TB climate dataset. Our results demonstrate that Deep Learning can be optimized and scaled effectively on many-core, HPC systems.