Maria K. Cameron
University of Maryland, Department of Mathematics
Brin Mathematics Research Center Workshop
Rare Events: Analysis, Numerics, and Applications", Feb. 27, 2023 -- March 3, 2023
Speakers and Slides
Monday, Feb. 27
- David Wales (Cambridge University, UK): Energy landscapes and rare events
- Benoit Roux (University of Chicago, USA): Rare conformational transitions in biomolecular systems
- Andrew Ferguson (University of Chicago, USA):Data-driven collective variable discovery and enhanced sampling
- Pilar Cossio (Flatiron Institute, NY, USA): Ensemble reweighting using Cryo-EM particles
- Greg Bowman (University of Pennsylvania, USA): Accelerating cryptic pocket discovery with deep learning
- Bettina Keller (Free University Berlin, Germany): Rare events explored by molecular simulations and dynamical reweighting
- Dedi Wang (University of Maryland, USA): Introducing physics into representation learning
- Eric Beyerle (University of Maryland, USA): Machine-learned reaction coordinates for energy-entropy disentanglement
Tuesday, Feb. 28
- Eric Vanden-Eijnden (New York University, USA): Learning to Sample Better
- Konstantinos Spiliopoulos (Boston University, USA): Novel perturbations for accelerating Langevin samplers
- Tony Lelievre (Ecole des Ponts Paris, France): How to compute transition times?
- Katie Newhall (University of North Carolina, USA): Predicting transition times in systems with both stochastically-switching forces
- Peter Koltai (University of Bayreuth, Germany): Collective variables in complex systems: from molecular dynamics to agent-based models and fluid dynamics
- Zachary Bezemek (Boston University, USA): Large Deviations and Importance Sampling for Weakly Interacting Diffusions
- Luke Evans (University of Maryland, USA): Computing committors in collective variables with Mahalanobis Diffusion Maps
- Brainstorming session: Questions
Wednesday, March 1
- Xuhui Huang (University of Wisconsin-Madison, USA): Non-Markovian Dynamic Models of Protein Conformational Changes
- Yannis Kevrekidis (John Hopkins University, USA): Staying the course: a one-sided, one-dimensional search with adaptively revealed
- Weiqing Ren (National University of Singapore, Singapore): Computing committor functions for the study of rare events using deep learning
- Hugo Touchette (Stellenbosch University, South Africa): Machine learning of large deviations
- Gabriel Stoltz (Ecole des Ponts Paris, France): Coarse-graining molecular systems with autoencoders
Thursday, March 2
- Benedict Leimkuhler (University of Edinburgh, UK): Parameterisation and convergence of Langevin sampling algorithms
- Carsten Hartmann (BTU Cottbus-Senftenberg, Germany): Importance sampling for rare events and some pathologies of the exit problem
- Todd Gingrich (Northwestern University, USA): Tensor Networks for Chemical Reaction Network Rate Calculations
- Grant Rotskoff (Stanford University, USA): Enhanced sampling with auxiliary models: from coarse-graining to rare events
- Sapna Sarupria (University of Minnesota, USA): Path sampling of rare events: applications to nucleation
- Omar Valsson (University of North Texas, USA): Sampling Rare Event Energy Landscapes via a Birth-Death Process Augmented
Friday, March 3
- Ron Elber (University of Texas, Austin, USA): Computing Observables with Exact Milestoning
- Andrew Ballard (DeepMind, UK): Learned free energy estimation
- Aaron Dinner (University of Chicago, USA): Computing transition-path statistics from short-trajectory data
Design by Michelle Cameron