Quantum-Chemical Predictions from Coarse-Grained Molecular Representations

Nick Jackson
April 23, 2024

End-to-end differentiation for reversible coarse-graining and rare-event sampling

Rafael Gomez-Bombarelli
April 23, 2024

Mathematical aspects of coarse graining: functional inequalities and quasi-stationary distributions 

Tony Lelièvre
April 23, 2024

Lightning Talks

April 23, 2024

A high-bias, low-variance review of data-driven collective variable discovery and enhanced sampling

Andrew Ferguson
April 22, 2024

Towards quantitative prediction of kinetic rates and optimal reaction coordinates from the projected dynamics of transition paths

Karen Palacio-Rodriguez
April 22, 2024

Dimension reduction from the user’s perspective

Marina Meila
April 22, 2024

Learning the committor, free energy profile, and rates with ML-driven path sampling simulations

Roberto Covino
April 22, 2024

Graph atomic cluster expansion and message passing interatomic potentials

Anton Bochkarev
April 12, 2024