Scientific Program

 

Tuesday, May 17

 

9:00
Welcome and Opening
Carsten Kettner

Session chair: Tim Clark

9:20
Why Simulations Can Never Discover & Predictions Can Never Surprise - a Discovery Robot Chemist
Lee Cronin, University of Glasgow

10:00
Exploring Chemical Reactions through Automation and Machine Learning
Fernanda Duarte, University of Oxford

10:40
Poster Lightning Talks #1
Posters 1-3

11:00
Coffee break and poster session

11:30
Artificial Intelligence for Chemical Reaction Space
Philippe Schwaller, EPFL Lausanne

12:10
Intelligent Artificial Intelligence for Human Health: from the Molecular Chaos to Understanding
Hans V. Westerhoff, Universities of Amsterdam

13:00
Lunch

Session chair: Kimberly Stachenfeld

14:30
Poster Lightning Talks #2
Posters 4-6

14:50
Datasets, Training Strategies, and Algorithms for AI Driven Simulations
Dennis Della Corte, Brigham Young University

15:30
The Effect of Natural Selection Outside of Biology
Michael Lachmann, Santa Fe Institute

16:10
Conference photo and coffee break

16:40
Darwinian Evolution: an Early Molecular Version of Deep Learning
Ken Dill (online), Stony Brook University

17:20
Simulating Life - Can it be Done?
Sara I. Walker, Arizona State University

18:05
Poster session

19:00
Close

19:30
Dinner

 

Wednesday, May 18

 

9:00
Opening

Session chair: Christian Kramer

9:10
When the Limits of Experiment and Simulation Overlap
Tim Clark, Friedrich Alexander University Erlangen-Nürnberg

9:50
What Hinders Artificial Intelligence in Chemical Engineering?
Artur Schweidmann, Delft University of Technology

10:30
Coffee break and poster session

11:00
Machine Learning and Human Interpretation: Density-based Clustering for the Identification of Molecular Conformations
Bettina Keller, FU Berlin

11:40
Roles of Machine Learning in Atomic and Molecular Modeling
Adrian Roitberg, University of Florida

12:20
Machine Learning for Excited-state Molecular Dynamics
Philipp Marquetand, University of Vienna

13:00
Lunch

14:00 - 17:30
Excursion

19:30
Dinner

 

Thursday, May 19

 

9:00
Opening

Session chair: Lee Cronin

9:10
Simulation and AI in the Future of Small Molecular Drug Design - a User Perspective
Christian Kramer, F. Hoffmann-La Roche Ltd

9:50
Latent-space Chemistry: Deep Learning for Drug Discovery
Djork-Arné Clevert, Bayer AG, Berlin

10:30
Coffee break

11:00
Machine Learning and Beyond for Organic and Medicinal Chemistry
Marvin Segler, Microsoft Research, Cambridge

11:40
The Data Donation Project: How Wearable Sensors Can Help in Dealing with the COVID-19 Crisis
Dirk Brockmann, Humboldt University and Robert Koch-Institute, Berlin

12:30
Lunch

Session chair: Fernanda Duarte

14:00
Innovative Bioinformatics Partnerships by EMBL-EBI: The AlphaFold, OpenTargets, and COVID19 Data Platform Examples
Rolf Apweiler, EMBL-EBI, Hinxton

14:40
Learned Models for Physical Simulation and Design
Kimberly Stachenfeld, DeepMind, London

15:20
Advancing Molecular Physics with Deep Learning
Frank Noé (online), FU Berlin

16:00
Coffee break

16:30
Artificial Intelligence and Chemical Space
Jean-Louis Reymond, University of Bern

17:10
Transformer AI and Economics: Use Cases and Risks
Tohid Atashbar (online), International Monetary Fund, Washington

17:50
Closing remarks
Carsten Kettner

19:30
Dinner