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Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states
Presenter
- Paraskevi Gkeka
April 24, 2024
IMSI
Learning reaction coordinates and finding optimal model parameters from sampled trajectory ensembles
Presenter
- Peter Bolhuis
April 24, 2024
IMSI
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