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