Darian T. Yang

Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations

The paper evaluates a stress test for weighted ensemble simulations, leading to the development of a more efficient binless method for simulating ligand unbinding.

Rare-Event Sampling using a Reinforcement Learning-Based Weighted Ensemble Method

This paper develops a reinforcement learning-based weighted ensemble method to identify progress coordinates for rare-event simulations and tests it on three benchmark systems.

WEDAP: A Python Package for Streamlined Plotting of Molecular Simulation Data

WEDAP is a Python package that simplifies plotting molecular simulation data from conventional MD and weighted ensemble simulations, with examples using HIV-1 capsid protein data.