nuclide
Fast emulation of density functional theory simulations using approximate Gaussian processes
Stetzler, Steven, Grosskopf, Michael, Lawrence, Earl
Fitting a theoretical model to experimental data in a Bayesian manner using Markov chain Monte Carlo typically requires one to evaluate the model thousands (or millions) of times. When the model is a slow-to-compute physics simulation, Bayesian model fitting becomes infeasible. To remedy this, a second statistical model that predicts the simulation output -- an "emulator" -- can be used in lieu of the full simulation during model fitting. A typical emulator of choice is the Gaussian process (GP), a flexible, non-linear model that provides both a predictive mean and variance at each input point. Gaussian process regression works well for small amounts of training data ($n < 10^3$), but becomes slow to train and use for prediction when the data set size becomes large. Various methods can be used to speed up the Gaussian process in the medium-to-large data set regime ($n > 10^5$), trading away predictive accuracy for drastically reduced runtime. This work examines the accuracy-runtime trade-off of several approximate Gaussian process models -- the sparse variational GP, stochastic variational GP, and deep kernel learned GP -- when emulating the predictions of density functional theory (DFT) models. Additionally, we use the emulators to calibrate, in a Bayesian manner, the DFT model parameters using observed data, resolving the computational barrier imposed by the data set size, and compare calibration results to previous work. The utility of these calibrated DFT models is to make predictions, based on observed data, about the properties of experimentally unobserved nuclides of interest e.g. super-heavy nuclei.
Decoding Beta-Decay Systematics: A Global Statistical Model for Beta^- Halflives
Costiris, N. J., Mavrommatis, E., Gernoth, K. A., Clark, J. W.
Statistical modeling of nuclear data provides a novel approach to nuclear systematics complementary to established theoretical and phenomenological approaches based on quantum theory. Continuing previous studies in which global statistical modeling is pursued within the general framework of machine learning theory, we implement advances in training algorithms designed to improved generalization, in application to the problem of reproducing and predicting the halflives of nuclear ground states that decay 100% by the beta^- mode. More specifically, fully-connected, multilayer feedforward artificial neural network models are developed using the Levenberg-Marquardt optimization algorithm together with Bayesian regularization and cross-validation. The predictive performance of models emerging from extensive computer experiments is compared with that of traditional microscopic and phenomenological models as well as with the performance of other learning systems, including earlier neural network models as well as the support vector machines recently applied to the same problem. In discussing the results, emphasis is placed on predictions for nuclei that are far from the stability line, and especially those involved in the r-process nucleosynthesis. It is found that the new statistical models can match or even surpass the predictive performance of conventional models for beta-decay systematics and accordingly should provide a valuable additional tool for exploring the expanding nuclear landscape.