Symposium
The 15th Symposium The 16th Symposium
The 15th Symposium
Accelerated Chemical Science with AI

September 25-28, 2022

With the unprecedented developments of AI technology, chemical science is now entering a completely new era in which the
high-performance computing  and virtual screening identifies the compounds to synthesize for target applications, automated robotics
perform synthesis and characterizations, and AI suggests new experiments based on the data robotic platform collects.
In this autonomous future laboratory workflow, data science plays a central role to accelerate the  new discovery in chemical science.

The symposium will highlight methods of machine learning, high performance computing,  robotics and experiments, 
and their applications that are broadly defined to address chemical science problems, including accelerating the discovery of novel
molecules/drugs/materials, property predictions, chemical reaction predictions, inverse design strategies, quantum machine learning,
statistical mechanics, and lab automation.

Organizer
  • Organizer
    사진
    Yousung Jung

    Professor

    Korea Advanced Institute of Science and Technology(KAIST)

  • Organizer
    사진
    Alán Aspuru-Guzik

    Professor

    University of Toronto

  • Organizer
    사진
    Anatole von Lilienfeld

    Professor

    University of Toronto

Participants
Organizers
Yousung Jung Korea Advanced Institute of Science and Technology (KAIST)
Alán Aspuru-Guzik University of Toronto
Anatole von Lilienfeld University of Toronto
Speakers
Koji Tsuda University of Tokyo
Aron Walsh Imperial College London
Tejs Vegge From benchmarks and model systems to (re)active energy materials
Joshua Schrier Fordham University
Philippe Schwaller EPFL
Michele Ceriotti EPFL
Jason Hein University of British Columbia
Bartosz Grzybowski UNIST
Raghunathan Ramakrishnan TIFR Hyderabad
Seyed Mohamad Moosavi Free University Berlin
Ganna Gryn’ova Heidelberg Institute for Theoretical Studies and Heidelberg University
Cory Simon Oregon State University
Kedar Hippalgaonkar Nanyang Technological University
Seonah Kim Colorado State University
Benjamin Sanchez-Lengeling Google Research
Wooyoun Kim Korea Advanced Institute of Science and Technology (KAIST)
Seoin Back Sogang University
Yousung Jung Korea Advanced Institute of Science and Technology(KAIST)
Anatole von Lilienfeld University of Toronto
Program
Day 1 (Sep 25th) 14:00 ~ 18:00 Registration and Check-in
18:00 ~ 21:00 Welcome Dinner & Networking
Day 2 (Sep 26th) 8:00 - 9:30 Breakfast
9:30 ~ 9:40 Opening
Yousung Jung (KAIST),
Alan Aspuru-Guzik (University of Toronto) &
Anatole von Lilienfeld (University of Toronto)
 Session 1. Functional Materials (Chair: Seyed Mohamad Moosavi)
9:40 - 10:00 Seyed Mohamad Moosavi (Free University Berlin)
Blueprints for Innovation in Materials Design from Data-Driven Sciences
10:00 - 10:20 Tejs Vegge (Technical University of Denmark)
Designing Nanoalloys and Electrochemical Interfaces Directly for Their Operating Conditions by Bridging DFT, ML, and Evolutionary Algorithms
10:20 - 10:40 Ganna Gryn’ova (Heidelberg Institute for Theoretical Studies and  Heidelberg University)
Breaking Down the Structures and Building Up the Properties in Structural Organic Materials 
10:40 - 11:00 Seoin Back (Sogang University)
Towards an Inverse Design of Catalysts
11:00 - 11:40 Panel Discussion
11:40 - 11:50 Group Photo
11:50 ~ 13:30 Lunch
Session 2. ML Algorithms (Chair: Kedar Hippalgaonkar Hippalgaonkar)
13:30 - 13:50 Kedar Hippalgaonkar Hippalgaonkar (Nanyang Technological University)
Closure of Non-Equilibrium Polymer Dynamics using Deep Learning
13:50 - 14:10 Koji Tsuda (University of Tokyo)
Self-Learning Entropic Population Annealing for Interpretable Materials Design
14:10 - 14:30 Michele Ceriotti (EPFL)
Machine-Learning You Can Trust: Uncertainty Quantification for Chemical Machine Learning
14:30 - 14:50 Anatole von Lilienfeld (University of Toronto)
Quantum Machine Learning
14:50 - 15:30 Panel Discussion
15:30 - 16:00 Break 
Session 3. Synthesis (Chair: Philippe Schwaller)
16:00 - 16:20 Philippe Schwaller (EPFL)
Artificial Intelligence for Chemical Reaction Space
16:20 - 16:40 Bartosz Grzybowski (UNIST & IBS)
Synthesis, Processes and Reaction Discovery in the Age of Computers
16:40 - 17:00 Joshua Schrier (Fordham University)
Advancing Synthesis of New Organic-Inorganic Hybrid Materials with Machine Learning
17:00 - 17:20 Yousung Jung (KAIST)
Synthesis Predictions of Molecules and Crystals
17:20 - 18:00 Panel Discussion
18:00 - 19:30 Dinner
19:30 - 21:00 Group Discussion & Networkig
Day 3 (Sep 27th) 08:00 - 10:00 Breakfast
Session 4. Discoveries (Chair: Jason Hein)
10:00 – 10:20 Jason Hein (University of British Columbia)
Flexible Automation: A New Approach to Meet Evolving Challenges
10:20 – 10:40 Aron Walsh (Imperial College London)
Rapid Virtual Screening of Crystal Chemical Space
10:40 – 11:00 Seonah Kim (Colorado State University)
Design Principles for Sustainable Chemistry: from Biomass to Renewable Biofuel and Biomaterial
11:00 – 11:20 Wooyoun Kim (KAIST)
Deep Learning For Accelerated Drug Discovery
11:20 – 12:00  Panel Discussion
12:00 – 13:30 Lunch
Session 5. Industry Case & Education
13:30 – 14:10 LG AI Research
Industry Case Presentation
14:10 - 14:40 Panel: Joshua Schrier, Anatole von Lilienfeld,
Tejs Vegge, Bartosz Grzybowski, Aron Walsh

How to educate students in the new digital era?
Panel Discussion
14:40 - 15:10 Break
Session 6. Writing
15:10 - 17:00 Writing Session
17:00 - 17:30 Closing remarks
Yousung Jung (KAIST)
Alan Aspuru-Guzik (University of Toronto) &
Anatole von Lilienfeld (University of Toronto)
17:30 - 19:30 Dinner
19:30 – 21:00 Group Discussion & Networking
Day 4 (Sep 28th) 08:00 – 09:00 Breakfast
09:00 ~ 12:00 Check-out and Excursion
12:00 ~ 13:30 Lunch
13:30 Departure