Modeling rare events. Discovering reaction pathways, slow variables, and committor probabilities with machine learning

Christophe Chipot
April 26, 2024

Designing protein models with machine learning and experimental data

Klara Bonneau
April 26, 2024

Learning Collective Variables and Kernels from Observations 

Ming Zhong
April 26, 2024

Learning a Neural Free-Energy Functional from Pair-Correlation Functions

Bernd Ensing
April 25, 2024

Manifold coordinates with physical meaning, and applications in MDS data

Hanyu Zhang
April 25, 2024

Active learning of Boltzmann samplers and potential energies with quantum mechanical accuracy

Pilar Cossio
April 25, 2024

Graph learning models: theoretical understanding, limitations and enhancements

Yusu Wang
April 25, 2024

From coarse-grained models to conformational ensembles 

Grant Rotskoff
April 24, 2024

Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states

Paraskevi Gkeka
April 24, 2024