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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
Graph atomic cluster expansion and message passing interatomic potentials
Presenter
- Anton Bochkarev
April 12, 2024
IMSI
Sampling Complex Energy Landscapes in Material Science Using Data-Driven Force Fields
Presenter
- Cosmin Marinica
April 12, 2024
IMSI
AIMNet2 family of machine learning potentials: general-purpose and task-specific models for element-organic molecules and radicals, reactions and molecular crystals
Presenter
- Roman Zubatyuk
April 12, 2024
IMSI
Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies
Presenter
- Elena Gelzinyte
April 11, 2024
IMSI
Charge and other advances in the Ch.ACE for next generation interatomic potentials
Presenter
- James Goff
April 11, 2024
IMSI