Search Results for author: Junhee Lee

Found 1 papers, 1 papers with code

Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multi-Molecular and Solvent-Inclusive Collective Variables

1 code implementation16 Aug 2023 Nicholas S. M. Herringer, Siva Dasetty, Diya Gandhi, Junhee Lee, Andrew L. Ferguson

Of these, permutational invariance have proved a persistent challenge in frustrating the the data-driven discovery of multi-molecular CVs in systems of self-assembling particles and solvent-inclusive CVs for solvated systems.

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