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Quantum-Chemical Predictions from Coarse-Grained Molecular Representations
Presenter
- Nick Jackson
April 23, 2024
IMSI
End-to-end differentiation for reversible coarse-graining and rare-event sampling
Presenter
- Rafael Gomez-Bombarelli
April 23, 2024
IMSI
Mathematical aspects of coarse graining: functional inequalities and quasi-stationary distributions
Presenter
- Tony Leli\u00e8vre
April 23, 2024
IMSI
A high-bias, low-variance review of data-driven collective variable discovery and enhanced sampling
Presenter
- Andrew Ferguson
April 22, 2024
IMSI
Towards quantitative prediction of kinetic rates and optimal reaction coordinates from the projected dynamics of transition paths
Presenter
- Karen Palacio-Rodriguez
April 22, 2024
IMSI
Learning the committor, free energy profile, and rates with ML-driven path sampling simulations
Presenter
- Roberto Covino
April 22, 2024
IMSI
Homotopy Continuation Techniques for Optimization in Variational Inference
Presenter
- Emma Cobian
December 15, 2023
IMSI
Covering Number of Real Algebraic Varieties and Beyond: Improved Bounds and Applications
Presenter
- Joe Kileel
December 15, 2023
IMSI
