ML Augmented Molecular Simulations
Advancing model fidelity with multi-body potentials parametrized by deep learning architectures and learning dynamics of molecular systems. [read more]
Generative Models
Developing generative modeling approaches to learn complex molecular distributions and design novel molecular structures with targeted properties. [read more]
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]
Coarse-Graining
Advancing coarse-graining with machine-learning potentials and improved training strategies to capture essential molecular behavior at larger length and time scales. [read more]
Uncertainty Quantification
Quantifying the uncertainty of molecular models and the posterior robust prediction of simulation results. [read more]
