Our Software

We develop and maintain open-source tools to accelerate the study of rare molecular events and enhance the analysis of simulation data.

A python project using a variational autoencoder (VAE) with the SOAP descriptor to predict and project ice phases in molecular dynamics simulations.

Autoencoder Ice phases

Publication

A binless Weighted Ensemble (WE) algorithm for efficiently estimating rare event kinetics without complex binning schemes.

Weighted ensemble Kinetics

Publication

Uses a direction-guided adaptive sampling strategy to rapidly generate viable rare event pathways

Path Generation Addaptive Sampling

Introduces temporal coherence-based resampling to prioritize trajectories making consistent forward progress.

Coherence Resampling

In Progress

We are preparing to launch a series of software tools aimed at enhancing and analysing molecular dynamics simulations of biophysical systems, utilizing both conventional methods and advanced machine learning techniques. Stay tuned for their release, and visit our Github page for upcoming details!