Synthesis parameter effect detection using quantitative representations and high dimensional distribution distances

Detection of effects of the parameters of the synthetic process on the microstructure of materials is an important, yet elusive goal of materials science. We develop a method for detecting effects based on copula theory, high dimensional distribution distances, and permutational statistics to analyze a designed experiment synthesizing plutonium oxide from Pu(III) Oxalate. We detect effects of strike order and oxalic acid feed on the microstructure of the resulting plutonium oxide, which match the literature well. We also detect excess bivariate effects between the pairs of acid concentration, strike order and precipitation temperature.

DBCal: Density Based Calibration of classifier predictions for uncertainty quantification

Measurement of uncertainty of predictions from machine learning methods is important across scientific domains and applications. We present, to our knowledge, the first such technique that quantifies the uncertainty of predictions from a classifier and accounts for both the classifier's belief and performance. We prove that our method provides an accurate estimate of the probability that the outputs of two neural networks are correct by showing an expected calibration error of less than 0.2% on a binary classifier, and less than 3% on a semantic segmentation network with extreme class imbalance. We empirically show that the uncertainty returned by our method is an accurate measurement of the probability that the classifier's prediction is correct and, therefore has broad utility in uncertainty propagation.

Accelerated Computation of a High Dimensional Kolmogorov-Smirnov Distance

Statistical testing is widespread and critical for a variety of scientific disciplines. The advent of machine learning and the increase of computing power has increased the interest in the analysis and statistical testing of multidimensional data. We extend the powerful Kolmogorov-Smirnov two sample test to a high dimensional form in a similar manner to Fasano (Fasano, 1987). We call our result the d-dimensional Kolmogorov-Smirnov test (ddKS) and provide three novel contributions therewith: we develop an analytical equation for the significance of a given ddKS score, we provide an algorithm for computation of ddKS on modern computing hardware that is of constant time complexity for small sample sizes and dimensions, and we provide two approximate calculations of ddKS: one that reduces the time complexity to linear at larger sample sizes, and another that reduces the time complexity to linear with increasing dimension. We perform power analysis of ddKS and its approximations on a corpus of datasets and compare to other common high dimensional two sample tests and distances: Hotelling's T^2 test and Kullback-Leibler divergence. Our ddKS test performs well for all datasets, dimensions, and sizes tested, whereas the other tests and distances fail to reject the null hypothesis on at least one dataset. We therefore conclude that ddKS is a powerful multidimensional two sample test for general use, and can be calculated in a fast and efficient manner using our parallel or approximate methods. Open source implementations of all methods described in this work are located at https://github.com/pnnl/ddks.

Scaling the training of particle classification on simulated MicroBooNE events to multiple GPUs

Measurements in Liquid Argon Time Projection Chamber (LArTPC) neutrino detectors, such as the MicroBooNE detector at Fermilab, feature large, high fidelity event images. Deep learning techniques have been extremely successful in classification tasks of photographs, but their application to LArTPC event images is challenging, due to the large size of the events. Events in these detectors are typically two orders of magnitude larger than images found in classical challenges, like recognition of handwritten digits contained in the MNIST database or object recognition in the ImageNet database. Ideally, training would occur on many instances of the entire event data, instead of many instances of cropped regions of interest from the event data. However, such efforts lead to extremely long training cycles, which slow down the exploration of new network architectures and hyperparameter scans to improve the classification performance. We present studies of scaling a LArTPC classification problem on multiple architectures, spanning multiple nodes. The studies are carried out on simulated events in the MicroBooNE detector. We emphasize that it is beyond the scope of this study to optimize networks or extract the physics from any results here. Institutional computing at Pacific Northwest National Laboratory and the SummitDev machine at Oak Ridge National Laboratory's Leadership Computing Facility have been used. To our knowledge, this is the first use of state-of-the-art Convolutional Neural Networks for particle physics and their attendant compute techniques onto the DOE Leadership Class Facilities. We expect benefits to accrue particularly to the Deep Underground Neutrino Experiment (DUNE) LArTPC program, the flagship US High Energy Physics (HEP) program for the coming decades.