Scientific Organisers:
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Lucie Delemotte, KTH Royal Institute of Technology
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Andrew Ferguson, University of Chicago
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Stefan Klus, Heriot-Watt University
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Benedict Leimkuhler, University of Edinburgh
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Edina Rosta, University College London
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Gabriel Stoltz, Ecole des Ponts
About:
The focus of the proposed workshop is the mathematical analysis of models used to learn low-dimensional em-beddings and dynamical projections of molecular dynamical systems. The workshop will convene mathematicians, statisticians, theoretical chemists, and biophysicists to discuss theoretical and numerical techniques, to define open challenges and pressing needs in the field, and to establish new disciplinary bridges and collaboration opportunities. Although primarily mathematical in nature, the history of this field has taught us that the most challenging questions can only be tackled by a synthesis of interdisciplinary methods and tools. The workshop will promote participation of early-career and female researchers. Successful outcomes of the workshop will include a freely available online workshop report and the establishment of new collaborations, and the definition of set of open questions to guide future work in the field.
Public Lecture:
Andrew Ferguson delivered the public lecture ChatGPT for proteins: Designing molecular machines using natural language text prompts.
Programme:
| MONDAY 2 JUNE | ||
| Registration and refreshments | ||
| Welcome and housekeeping | ||
| Marina Meila, University of Washington | Tutorial - Manifold learning from the user's perspective | |
| Lunch | ||
| Andrew Ferguson, University of Chicago | Tutorial - Molecular Latent Space Simulators (LSSs): Spatially and Temporally Continuous Data-Driven Surrogate Dynamical Models of Molecular Systems | |
| Lightning talks | ~2min talks by poster presenters | |
| Poster session and welcome reception | Hosted at ICMS | |
| TUESDAY 3 JUNE | ||
| Jutta Rogal, Flatiron Institute | ||
| Hao Wu, Shanghai Jiao Tong University | Flow based dimension reduction for molecular kinetics | |
| Refreshments | ||
| Christof Schütte, Zuse Institute Berlin | Learning Collective Variables for Complex Systems: A Theoretical and Practical Perspective | |
| Pilar Cossio, Flatiron Institute | Cryo-electron microscopy images are low-dimensional | |
| Lunch | ||
| Paraskevi Gkeka, Sanofi R&D | Enhancing Sampling in Molecular Dynamics: Integrating Autoencoders and Linear Discriminant Analysis for the identification of collective variables | |
| Mauro Maggionni, Johns Hopkins University | Nonlinear Model Reduction for Slow-Fast Stochastic Systems near Unknown Invariant Manifolds | |
| Refreshments | ||
| Feliks Nüske, Max-Planck-Institute DCTS Magdeburg | Kinetically Consistent Coarse Graining using Kernel-based Extended Dynamic Mode Decomposition | |
| Public Lecture, by Andrew Ferguson | ChatGPT for proteins: Designing molecular machines using text prompts | |
| WEDNESDAY 4 JUNE | ||
| Carsten Hartmann, BTU Cottbus-Senftenberg | Coarse graining of diffusion processes in the absence of time scale separation | |
| Maria Cameron, University of Maryland | Learning collective variables for accurate transition rate estimation | |
| Refreshments | ||
| Bernd Ensing, University of Amsterdam | ||
| Jérôme Hénin, CNRS | ||
| Lunch | ||
| Gerhard Hummer, Max Planck Institute of Biophysics | Learning from molecular simulations | |
| Vitaliy Kurlin, University of Liverpool | The Principle of Molecular Rigidity | |
| Workshop dinner | Hosted at Playfair Library | |
| THURSDAY 5 JUNE | ||
| Simon Cotter, University of Manchester | Hierarchical Bayesian data selection | |
| Thomas Pigeon, IFPEN | Approximating committor functions: Objective functions and training data sampling | |
| Refreshments | ||
| Wei Zhang, Zuse Institute Berlin | Mathematical aspects of deep-learning techniques for identifying collective variables of molecular dynamics | |
| Neelanjana Sengupta, Indian Institute of Science Education and Research (IISER) Kolkata | Effectiveness of Machine Learned Collective Variable Projection in Bio-molecular Energy Landscapes | |
| Lunch | ||
| Antonia Mey, University of Edinburgh | ||
| Grigorios Pavliotis, Imperial College London | Clustering for interacting particle systems with short range attractive potentials | |
| FRIDAY 6 JUNE | ||
| Sapna Sarupria, University of Minnesota | Seeing the invisible: Learning Pathways to Polymorphs through machine learning analysis of atomic trajectories | |
| Hong Duong, University of Birmingham | Ergodicity and asymptotic limits for the generalized/relativistic Langevin dynamics | |
| Refreshments | ||
| Gareth Tribello, Queen's University Belfast | Reconnaissance metadynamics Rides Again | |
| Lunch and end of workshop |
