UQ Toolkit

The UQ Toolkit (UQTk) is a collection of libraries and tools for the quantification of uncertainty in numerical model predictions. It offers Polynomial Chaos Expansions to represent random variables, intrusive and non-intrusive methods for propagating uncertainties through computational models, tools for sensitivity analysis, methods for sparse surrogate construction, and Bayesian inference tools for inferring parameters and model uncertainties from experimental data.

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The TChem open-source software is a toolkit for computing thermodynamic properties, source term, and source term’s Jacobian matrix for chemical kinetic models that involve gas and surface reactions. The library is written in C++ and is based on Kokkos for portability to heterogenous computing platforms i.e., multi/many core computing platforms with GPU (Graphics Processing Unit) accelerators. The toolkit includes gas-phase and surface chemistry models and several canonical reactor model examples including homogenous ignition, Plug Flow Reactor (PFR), and Transient Continuously Stirred Tank Reactors (T-CSTR). To exploit the massive parallelism available from modern computing platforms, the current software interface is designed to evaluate samples in parallel, which enables large scale parametric studies, e.g., for sensitivity analysis and model calibration. TChem v3 adds new interfaces for Python, C, and Fortran as well as kinetic model specifications in YAML format to facilitate the use of TChem in a broader range of applications.

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PRIME is a modeling framework designed for the “real-time” characterization and forecasting of partially observed epidemics. Characterization is the estimation of infection spread parameters using daily counts of symptomatic pa- tients. The method is designed to help guide medical resource allocation in the early epoch of the outbreak. The estimation problem is posed as one of Bayesian inference and solved using a Markov Chain Monte Carlo technique. The framework can accommodate multiple epidemic waves and can help identify different disease dynamics at the regional, state, and country levels. We include examples using publicly available COVID-19 data.

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The Electric power Grid Simulator (EGSim) software toolkit implements algorithms aimed at solving static load flow problems for electric power grids. It parses power grid models described in IEEE Common Data Format, and generates solutions for bus voltages and voltage angles, and real and reactive power values through the transmission lines. It is written in C++ and released under a BSD license.

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