Research Topics

ML Augmented Molecular Simulations

Bayesian Modeling

Advancing model fidelity with multi-body potentials parametrized by deep learning architectures and learning dynamics of molecular systems. [read more]

Quantifiying the uncertanty of molecular models and the posterior robust prediction of simulation results. [read more]

Concurrent Multiscale Simulations

Nanoscale Science

Developing new methods for concurrent multiscale simulations, where the system is simultaneously simulated at different resolution level models in different simulation domains. [read more]

Investigating physical phenomena emerging at the nanoscale. [read more]


All software links can be found here.

Our research is sponsored by