Practicum Abstracts

Active Learning to Accelerate ABF Grid Sampling

Constraining Early Dark Energy models with a power spectra emulator

Generation and Validation of Intrinsically Disorder Protein Complexes from Diffusion Models

Trans-dimensional Bayesian model selection and parameter estimation for high-throughput characterization of spin defects in semiconductors

Machine Learning + Hybrid Monte Carlo (ML+HMC) Simulation in Lattice QCD

Improving the hyperbolic partial differential equation (PDE)-constrained dynamic optimization of an oscillatory bioreactor using surrogate modeling

Automatic characterization of random spin baths in semiconductors

Ergodicity at the Transition Between Non-Thermalizing Phases and Analog Routes to Quantum Error Correction

Application of Machine Learned Interatomic Potentials to Interfaces

Implementation of Selected Configuration Interaction Methods for Molecules and Solids with Integral-Driven Computations for Exascale Calculations

Learning Interatomic Potentials using Symbolic Regression for Si-based Systems

Mapping Circuits for Distributed Quantum Computing by Graph Partitioning

Almost Indirect Methods for Constrained Optimization on the GPU

Machine learning-driven multiscale modeling of genomic evolution of SARS-CoV-2

Spectral Density Calculations for Solid Materials using Selected Configuration Interaction

Reinforcement Learning for Retrosynthetic Pathway Planning

Compiler Abstractions and Transformations for High Performance Parallel Computing

AI-enabled integration of Cryo-EM and multi-resolution simulations to understand the SARS-CoV-2replication-transcription complex machinery

Guiding the Alternating Direction Method of Multipliers with Filters

Machine Learning/Artificial Intelligence for Molecular Dynamics simulations

Neutrinos in HACC - Reducing noise in cosmological N-body simulations with neutrino particles

Computational and Experimental Studies of Liquid Structure

Automated Thermochemistry and Kinetics for Combustion

Optimization under uncertainty using chance constraints

Calculation of free energy profiles for reactions on metal surfaces using advanced sampling methods

Phonon bottlenecks in low dimensional materials

Using PETSc to parallelize finite element simulations of arbitrarily curved and deforming surfaces

Non-gaussianity in cosmological simulations

Computational Calculations of the Effects of Defects on HfO2 Properties

Automated Thermochemistry for Combustion

Nonlinear Robust Optimization

Halo Occupation Distribution Modeling of RedMagic Galaxies

Inverse optimization technique for targeted self-assembly of nanostructures

Computational Studies on Inhomogeneous Surface Plasmon Polaritons in Metamaterials

Massively Parallelized Equation-Of-Motion Coupled Cluster Singles and Doubles (EOMCCSD) for Excited State Characterization

Performance Analysis of Full-Core Reactor Simulations on the Xeon Phi Architecture

High Resolution Modeling of Tropical Cyclones

Metabolic Modeling of Trophic Interactions in Microbial Communities

Enhancing scalability of the coastal ocean model SELFE

Applying DFT to the study of charge density effects in fullerene semiconductors

p3calc: An efficient tool for calculating properties of potential energy surfaces for chemical kinetics

Molecular Dynamics Simulations for Extracting Phase Field Model Parameters

Parallelization and optimization of lattice-Boltzmann method

PU-Accelerated Coarse-Grained Simulations of Polymer-Nanotube Complexes

Fragment molecular orbital molecular dynamics on the BlueGene/P

A Linearly Constrained Augmented Lagrangian Method for PDE-Constrained Optimization

Algorithms for Local and Parallel Structured Tensor Contractions

Conserving angular momentum in the master equation

A framework for parallel symmetric tensor contractions

Investigation of Scalable Adjoint Frameworks for Multi-physics Nuclear Reactor Simulations

Investigating Hybrid Programming through Solid Mechanics

Universal Gradient Enhanced Kriging Methods for Surrogate Modeling in Nuclear Engineering

Application of Anisotropic Diffusion Tensor in 3-D and Implementation in DIF3D

Parallel Implementation of Charge and Thermal Transport Simulation in Carbon Nanotubes

Approximate Dynamic Programing Models of Public Health Emergency Response

Genome wide analysis of epigenetic features during development of Drosophila melanogaster.

Systematic comparison of very different computational neuronal network models of epilepsy

Optimization of simulation-based optimization problems with constraints on the computational budget

Finite element model of mantle convection in icy satellites including grain size-dependent viscosity

A Discontinuous Galerkin Method for the Incompressible Navier-Stokes Equations on Structured Meshes.

Developing a Full-scale Implementation of the Hessian-implicit Primal-dual Method

Non-newtonian dynamics and thermal structure in subduction zones: applying the Portable Extensible Toolkit for Scientific Computing (PETSc) to a highly non-linear problem in CFD

Krylov Based Exponential Propagators

Sediment Particle Dynamics

Variation in Metabolic Pathways

Investigation of the suitability of WENO schemes for the Rayleigh-Taylor instability

Developing the Beam Element for Finite Element System Using Absolute Nodal Coordinate Formulation

Implementation of Von Mises plasticity in SUMAA3D - a scalable unstructured mesh algorithms and applications package

A Simplex Based Primal-Dual Algorithm for Finding a Perfect Two-Matching in an Undirected Graph

Performance Optimization and Parallelization of FANS-3D