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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., 20 pages, 8 figures, to appear in Conference Proceedings for SPIE Applications of Machine Learning 2022

The Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST) dataset will dramatically alter our understanding of the Universe, from the origins of the Solar System to the nature of dark matter and dark energy. Much of this research will depend on the existence of robust, tested, and scalable algorithms, software, and services. Identifying and developing such tools ahead of time has the potential to significantly accelerate the delivery of early science from LSST. Developing these collaboratively, and making them broadly available, can enable more inclusive and equitable collaboration on LSST science. To facilitate such opportunities, a community workshop entitled "From Data to Software to Science with the Rubin Observatory LSST" was organized by the LSST Interdisciplinary Network for Collaboration and Computing (LINCC) and partners, and held at the Flatiron Institute in New York, March 28-30th 2022. The workshop included over 50 in-person attendees invited from over 300 applications. It identified seven key software areas of need: (i) scalable cross-matching and distributed joining of catalogs, (ii) robust photometric redshift determination, (iii) software for determination of selection functions, (iv) frameworks for scalable time-series analyses, (v) services for image access and reprocessing at scale, (vi) object image access (cutouts) and analysis at scale, and (vii) scalable job execution systems. This white paper summarizes the discussions of this workshop. It considers the motivating science use cases, identified cross-cutting algorithms, software, and services, their high-level technical specifications, and the principles of inclusive collaborations needed to develop them. We provide it as a useful roadmap of needs, as well as to spur action and collaboration between groups and individuals looking to develop reusable software for early LSST science., White paper from "From Data to Software to Science with the Rubin Observatory LSST" workshop

We demonstrate a fully functional implementation of (per-user) checkpoint, restore, and live migration capabilities for JupyterHub platforms. Checkpointing -- the ability to freeze and suspend to disk the running state (contents of memory, registers, open files, etc.) of a set of processes -- enables the system to snapshot a user's Jupyter session to permanent storage. The restore functionality brings a checkpointed session back to a running state, to continue where it left off at a later time and potentially on a different machine. Finally, live migration enables moving running Jupyter notebook servers between different machines, transparent to the analysis code and w/o disconnecting the user. Our implementation of these capabilities works at the system level, with few limitations, and typical checkpoint/restore times of O(10s) with a pathway to O(1s) live migrations. It opens a myriad of interesting use cases, especially for cloud-based deployments: from checkpointing idle sessions w/o interruption of the user's work (achieving cost reductions of 4x or more), execution on spot instances w. transparent migration on eviction (with additional cost reductions up to 3x), to automated migration of workloads to ideally suited instances (e.g. moving an analysis to a machine with more or less RAM or cores based on observed resource utilization). The capabilities we demonstrate can make science platforms fully elastic while retaining excellent user experience., 4 pages, 2 figures, to appear in the Proceedings of ADASS XXX