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

8:00 - 8:55 Breakfast (hosted by IPAM)
8:55 - 9:00 Welcome & Opening Remarks: Dean Miguel García-Garibay (Dean of Physical Sciences, UCLA) and Dima Shlyakhtenko (Director, IPAM)
9:00 Session Chair: Xavier Bresson ( National University of Singapore)
9:00 - 9:50
Frank Noe (Freie Universität Berlin)

Advancing molecular simulation with deep learning

 
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:30 Lunch (on your own)

Afternoon Session

2:30 Session Chair: Alex Tkatchenko (University of Luxembourg)
2:30 - 3:20
Cecilia Clementi (Freie Universität Berlin)

Coarse-graining classical and quantum systems
PDF Presentation

 
3:30 - 4:00 Break
4:00 - 4:50
5:00 - 5:15 Lightning Poster Presentations
5:15 - 6:45 Poster Session & Reception (Hosted by IPAM)

Tuesday, January 24, 2023

Morning Session

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 Session Chair: Steve Brunton (University of Washington)
9:00 - 9:50
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
Kristin Persson (University of California, Berkeley (UC Berkeley))

Data-Driven Design for Energy Materials

 
12:30 - 2:30 Lunch (on your own)

Afternoon Session

2:30 Session Chair: Cecilia Clementi (Freie Universität Berlin)
2:30 - 3:20
Tommi Jaakkola (Massachusetts Institute of Technology)

Virtual Talk: Diffusion based distributional modeling of conformers, blind docking and proteins

 
3:30 - 4:00 Break
4:00 - 4:50

Wednesday, January 25, 2023

Morning Session

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 Session Chair: Patrick Riley (Relay Therapeutics)
9:00 - 9:50
Max Welling (Microsoft Research)

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
PDF Presentation

 
11:15 - 11:30 Break
11:30 - 12:20
Alexandre Tkatchenko (University of Luxembourg)

Fully Quantum (Bio)Molecular Simulations: Dream or Reality?

 
12:30 - 12:45 Group Photo Session
12:45 - 2:30 Lunch (on your own)

Afternoon Session

2:30 Session Chair: : Jutta Rogal (New York University)
2:30 - 3:20
3:30 - 4:00 Break
4:00 - 4:50

Thursday, January 26, 2023

Morning Session

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 Session Chair: Max Welling ( Microsoft Research)
9:00 - 9:50
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
12:30 - 2:30 Lunch (on your own)

Afternoon Session

2:30 Session Chair: Stefan Chmiela (Technische Universität Berlin)
2:30 - 3:20
Kyle Cranmer (University of Wisconsin-Madison)

Connections and cross pollination from quarks to the cosmos
PDF Presentation

 
3:30 - 4:00 Break
4:00 - 4:50
Rose Yu (University of California, San Diego (UCSD))

Incorporating Symmetry for Learning Spatiotemporal Dynamics
PDF Presentation

 

Friday, January 27, 2023

Morning Session

8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 Session Chair: Frank Noe (Freie Universität Berlin)
9:00 - 9:50
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20