Yousung Jung
Professor
Korea Advanced Institute of Science and Technology(KAIST)
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.
Professor
Korea Advanced Institute of Science and Technology(KAIST)
Professor
University of Toronto
Professor
University of Toronto
| 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 |
| 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 | |