Schedule
The talks are broadcasted in real time.
Please use the following Zoom link:
https://epfl.zoom.us/j/68471409220?pwd=S1ZUWDdlbGxpVFF0WDkvakZGZmNEQT09
Talks will NOT be recorded, sorry.
Monday, June 19 - afternoon session
GEOMETRIC LEARNING
14:00 - 14:45 Christof Schütte - Zuze Institute Berlin
Christoph von Tycowicz - Zuze Institute Berlin
Title: Geometric Learning of Transition Manifold
14:50 - 15:35 Risi Kondor - University of Chicago
Eirk Thiede - Flatiron Institute
Title: Deconstructing Graph Neural Networks using Group Theory
15:40 - 16:00 COFFEE BREAK
16:00 - 16:45 Micheal Bronstein - University of Oxford
Francesco di Giovanni - University of Cambridge
Title: On over-squashing and expressivity: can GNNs mix variables? From theory to physics-inspired solutions
16:45 - 17:30 PANEL DISCUSSION
POSTER SESSION
Tuesday, June 20 - morning session
ML for BIOPHYSICS
9:00 - 9:45 John Chodera - Memorial Sloan Kettering Cancer Center
Title: Teaching free energy calculations to learn
Nicholas Runcie - University of Edinburgh
Title: Molecule generation for protein binding pockets
9:50 - 10:35 Gianni de Fabritiis - Universitat Pompeu Fabra
Guillem Simeon - Universitat Pompeu Fabra
Title: Enhancing machine learning potentials for molecular dynamics simulations
10:40 - 11:00 COFFEE BREAK
11:00 - 11:45 Lucy Colwell - University of Cambridge
Oliver Unke - Google Brain
Title: TBA
11:45 - 12:30 PANEL DISCUSSION
Tuesday, June 20 - afternoon session
DATASETS in SCIENTIFIC ML
14:00 - 14:45 Volker Deringer - University of Oxford
Joe Morrow - University of Oxford
Title: Data-driven interatomic potentials
14:50 - 15:35 Boris Kozinsky - Harvard University
Simon Batzner - Harvard University
Title: From density functionals to equivariant models
15:40 - 16:00 COFFEE BREAK
16:00 - 16:45 Ekin Dogus Cubuk - Google Brain
Amil Merchant - Google Research
Title: Scaling Deep Learning for Materials Discovery
16:45 - 17:30 PANEL DISCUSSION
Wednesday, June 21 - morning session
GENERATIVE MODELS
9:00 - 9:45 Frank Noe - Microsoft Research
Jonas Köhler - Microsoft Research
Title: Generating equilibrium structures for molecules
9:50 - 10:35 Max Welling - Microsoft Research
Title: Opportunities for Machine Learning in Physics and Chemistry across spatiotemporal scales
Marloes Arts - University of Copenhagen
Title: Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics
10:40 - 11:00 COFFEE BREAK
11:00 - 11:45 Bjørk Hammer - Aarhus University
Mads-Peter Christiansen - Aarhus University
Title: Reinforcement learning of atomistic structure
11:45 - 12:30 PANEL DISCUSSION
Wednesday, June 21 - afternoon session
ML for CHEMISTRY
14:00 - 14:45 Rafael Gomez-Bombarelli - MIT
Soojung Yang - MIT
Title: Learning potentials, uncertainties, paths and scales end to end with gradient descent
14:50 - 15:35 Olexandr Isayev - Carnegie Mellon University
Title: AIMNet2: Robust neural network potential for organic, element-organic molecules and chemical reactions
Ganna Gryn'ova - Heidelberg Institute for Theoretical Studies
Title: Quantum-inspired representation for atoms, molecules, and periodic systems
15:40 - 16:00 COFFEE BREAK
16:00 - 16:45 Micheal Gastegger - Microsoft Research
Rhyan Barrett - University of Leipzig
Title: Machine learning potentials for ground and excited states
16:45 - 17:30 PANEL DISCUSSION
Thursday, June 22 - morning session
LONG-RANGE INTERACTIONS
9:00 - 9:45 Alex Tkatchenko - University of Luxembourg
Dahvyd Wing - University of Luxembourg
Title: Unifying machine learning force fields with physical models for many-body interactions
9:50 - 10:35 Stefan Goedecker - University of Basel
Jonas Finkler - University of Basel
Title: From CENT to 4th Generation High Dimensional Neural Network Potential
10:40 - 11:00 COFFEE BREAK
11:00 - 11:45 Markus Meuwly - University of Basel
Kai Töpfer - University of Basel
Title: Probing Long-Range Interactions in Simulations Using Machine Learned PESs:
Applications to Chemical Reactions and Spectroscopy
11:45 - 12:30 PANEL DISCUSSION
Thursday, June 22 - afternoon session
NEW DIRECTIONS
14:00 - 14:45 Teodoro Laino - IBM
Alessandra Toniato - IBM
Title: Fueling the Digital Chemistry Revolution with Language Models
14:50 - 15:35 Matthias Troyer - Microsoft Research
Chi Chen - Microsoft Research
Title: Azure Quantum: Accelerating Scientific Discovery
15:40 - 16:00 COFFEE BREAK
16:00 - 16:45 Moksh Jain - University of Montreal
Tristan Deleu - University of Montreal
Title: GFlowNets for Scientific Discovery
16:45 - 17:30 PANEL DISCUSSION
Friday, June 23 - morning session
ML for MATERIALS
9:00 - 9:45 Bingqing Cheng - Institute for Science and Technology Austria
Title: Ab initio thermodynamics and beyond
Zezhu Zeng - Institute for Science and Technology Austria
Title: Water Dissociation on pristine low-index TiO2 surfaces
9:50 - 10:35 Karsten Reuter - Fritz Haber Institute
Title: Out of the Crystalline Comfort Zone: ML-Enhanced Modelling of Operando Energy Conversion Systems
Johannes Margraf - Fritz Haber Institute
Title: Long-Ranged Electrostatic Machine Learning Potentials
10:40 - 11:00 COFFEE BREAK
11:00 - 11:45 Nongnuch Artrith - Utrecht University
Title: Accelerated Sampling Strategies and Machine Learning Potentials for Modeling Non-Crystalline Energy Materials
Tobias Morawietz - Bayer
Title: Machine Learning-Accelerated QM Calculations for Industrial Applications: From Gas-Phase Conformers to Molecular Crystals
11:45 - 12:30 PANEL DISCUSSION