ML Augmented Molecular Simulations
Advancing model fidelity with multi-body potentials parametrized by deep learning architectures and learning dynamics of molecular systems. [read more]
Bayesian Modeling & Active Learning
Quantifying the uncertainty of molecular models and the posterior robust prediction of simulation results. [read more]
Concurrent Multiscale Simulations
Developing new methods for concurrent multiscale simulations, where the system is simultaneously simulated at different resolution level models in different simulation domains. [read more]
