Learning and Emergence in Molecular Systems - IPAM

Learning and Emergence in Molecular Systems

January 23 - 27, 2023

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, January 23, 2023

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
08:55-09:00
Welcome & Opening Remarks: Dean Miguel García-Garibay (Dean of Physical Sciences, UCLA) and Dima Shlyakhtenko (Director, IPAM)
09:00-09:00
Session Chair: Xavier Bresson ( National University of Singapore)
09:00-09:50
Frank Noe (MLPRC2)
Advancing molecular simulation with deep learning
10:00-10:15
Break
10:15-11:05
Patrick Riley (Relay Therapeutics)
Symbolic Regression for Discovery of a DFT Functional
11:15-11:30
Break
11:30-12:20
Mohammed AlQuraishi (Harvard Medical School)
OpenFold: Lesson learned and insights gained from rebuilding and retraining AlphaFold2

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-14:30
Session Chair: Alex Tkatchenko (University of Luxembourg)
14:30-15:20
Cecilia Clementi (Freie Universität Berlin)
Coarse-graining classical and quantum systems
15:30-16:00
Break
16:00-16:50
Payel Das (IBM Research)
Design and Evaluation of Foundation Models and Generative AI in Molecular Space
17:00-17:15
Lightning Poster Presentations
17:15-18:45
Poster Session & Reception (Hosted by IPAM)

Tuesday, January 24, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:00
Session Chair: Steve Brunton (University of Washington)
09:00-09:50
Steve Brunton (University of Washington)
Machine Learning for Scientific Discovery, with Examples in Fluid Mechanics
10:00-10:15
Break
10:15-11:05
Rafael Gomez-Bombarelli (Massachusetts Institute of Technology)
End-to-end learning and auto-differentiation: forces, uncertainties, observables, trajectories and scales.
11:15-11:30
Break
11:30-12:20
Kristin Persson (University of California, Berkeley (UC Berkeley))
Data-Driven Design for Energy Materials

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-14:30
Session Chair: Cecilia Clementi (Freie Universität Berlin)
14:30-15:20
Tommi Jaakkola (Massachusetts Institute of Technology)
Virtual Talk: Diffusion based distributional modeling of conformers, blind docking and proteins
15:30-16:00
Break
16:00-16:50
Mark Tuckerman (New York University)
From A to B via a synthesis of rare-event sampling and machine learning

Wednesday, January 25, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:00
Session Chair: Patrick Riley (Relay Therapeutics)
09:00-09:50
Max Welling (University of Amsterdam)
Learning and Emergence in Molecules and Brains
10:00-10:15
Break
10:15-11:05
Xavier Bresson (National University of Singapore)
Graph MLP-Mixer for Molecular Analysis
11:15-11:30
Break
11:30-12:20
Alexandre Tkatchenko (University of Luxembourg)
Fully Quantum (Bio)Molecular Simulations: Dream or Reality?

Afternoon Session

12:30-12:45
Group Photo Session
12:45-14:30
Lunch (on your own)
14:30-14:30
Session Chair: : Jutta Rogal (New York University)
14:30-15:20
Stefan Chmiela (Technische Universität Berlin)
Accurate global machine learning force fields for molecules with hundreds of atoms
15:30-16:00
Break
16:00-16:50
Kyunghyun Cho (New York University)
Lab-in-the-loop de novo antibody design - what are we missing from machine learning?

Thursday, January 26, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:00
Session Chair: Max Welling ( Microsoft Research)
09:00-09:50
Tess Smidt (Massachusetts Institute of Technology)
Symmetry’s made to be broken: Learning how to break symmetry with symmetry-preserving neural networks
10:00-10:15
Break
10:15-11:05
Bruno Correia (École Polytechnique Fédérale de Lausanne (EPFL))
Virtual Talk: Exploring new molecular representations for the design of biological function
11:15-11:30
Break
11:30-12:20
Jutta Rogal (New York University)
Pathways in classification space - Machine learning collective variables for enhanced sampling of structural transformations

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-14:30
Session Chair: Stefan Chmiela (Technische Universität Berlin)
14:30-15:20
Kyle Cranmer (University of Wisconsin-Madison)
Connections and cross pollination from quarks to the cosmos
15:30-16:00
Break
16:00-16:50
Rose Yu (University of California, San Diego (UCSD))
Incorporating Symmetry for Learning Spatiotemporal Dynamics

Friday, January 27, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:00
Session Chair: Frank Noe (Freie Universität Berlin)
09:00-09:50
Maxim Ziatdinov (Oak Ridge National Laboratory)
Exploring the Intersection of Machine Learning and Electron Microscopy: Advances in Automated Experiments and Physics Discovery
10:00-10:15
Break
10:15-11:05
Ron Dror (Stanford University)
Virtual Talk: Leveraging small datasets for molecular machine learning
11:15-11:30
Break
11:30-12:20
Anatole von Lilienfeld (University of Toronto)
Virtual Talk: Go EAST, young scientist - First principles view on chemical compound space
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