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

, , , , and . IEEE Trans. Vis. Comput. Graph., 30 (1): 727-737 (January 2024)

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Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics, , and . Journal of Chemical Theory and Computation, 10 (5): 1843-1847 (May 2014)Analysis of Transition State Theory Rates upon Spatial Coarse-Graining., , , and . Multiscale Modeling & Simulation, 13 (3): 890-915 (2015)MolSieve: A Progressive Visual Analytics System for Molecular Dynamics Simulations., , , , and . IEEE Trans. Vis. Comput. Graph., 30 (1): 727-737 (January 2024)MDZ: An Efficient Error-bounded Lossy Compressor for Molecular Dynamics., , , , , and . ICDE, page 27-40. IEEE, (2022)Rapid Exploration of Optimization Strategies on Advanced Architectures using TestSNAP and LAMMPS., , , , , , , and . CoRR, (2020)Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects., , , and . CoRR, (2022)Regression-Based Projection for Learning Mori-Zwanzig Operators., , , and . SIAM J. Appl. Dyn. Syst., 22 (4): 2890-2926 (December 2023)Pairwise Difference Regression: A Machine Learning Meta-algorithm for Improved Prediction and Uncertainty Quantification in Chemical Search., , , , , , and . J. Chem. Inf. Model., 61 (8): 3846-3857 (2021)Resource allocation for task-level speculative scientific applications: A proof of concept using Parallel Trajectory Splicing., , and . Parallel Comput., (2022)Testing Research Software: A Case Study., , , , and . ICCS (7), volume 12143 of Lecture Notes in Computer Science, page 457-463. Springer, (2020)