Executorlib - Up-scaling Python workflows for hierarchical heterogenous high-performance computing.

Parameter uncertainties for imperfect surrogate models in the low-noise regime.

MolSieve: A Progressive Visual Analytics System for Molecular Dynamics Simulations.

Co-design for Particle Applications at Exascale.

Breaking the mold: overcoming the time constraints of molecular dynamics on general-purpose hardware.

Misspecification uncertainties in near-deterministic regression.

Regression-Based Projection for Learning Mori-Zwanzig Operators.

Resource allocation for task-level speculative scientific applications: A proof of concept using Parallel Trajectory Splicing.

Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects.

Pairwise Difference Regression: A Machine Learning Meta-algorithm for Improved Prediction and Uncertainty Quantification in Chemical Search.

Rapid Exploration of Optimization Strategies on Advanced Architectures using TestSNAP and LAMMPS.

Discrete event performance prediction of speculatively parallel temperature-accelerated dynamics.

TADSim: Discrete Event-Based Performance Prediction for Temperature-Accelerated Dynamics.

Analysis of Transition State Theory Rates upon Spatial Coarse-Graining.

A mathematical formalization of the parallel replica dynamics.