Accelerated chemical science with AI

Author:

Back Seoin1ORCID,Aspuru-Guzik Alán23,Ceriotti Michele4ORCID,Gryn'ova Ganna56ORCID,Grzybowski Bartosz789ORCID,Gu Geun Ho10,Hein Jason11ORCID,Hippalgaonkar Kedar1213ORCID,Hormázabal Rodrigo14ORCID,Jung Yousung1516ORCID,Kim Seonah17ORCID,Kim Woo Youn18ORCID,Moosavi Seyed Mohamad19,Noh Juhwan20,Park Changyoung14,Schrier Joshua21ORCID,Schwaller Philippe22,Tsuda Koji232425ORCID,Vegge Tejs26ORCID,von Lilienfeld O. Anatole32728ORCID,Walsh Aron2930ORCID

Affiliation:

1. Department of Chemical and Biomolecular Engineering, Institute of Emergent Materials, Sogang University, Seoul, Republic of Korea

2. Departments of Chemistry, Computer Science, University of Toronto, St. George Campus, Toronto, ON, Canada

3. Acceleration Consortium and Vector Institute for Artificial Intelligence, Toronto, ON, M5S 1M1, Canada

4. Laboratory of Computational Science and Modeling (COSMO), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

5. Heidelberg Institute for Theoretical Studies (HITS gGmbH), 69118, Heidelberg, Germany

6. Interdisciplinary Center for Scientific Computing, Heidelberg University, 69120, Heidelberg, Germany

7. Center for Algorithmic and Robotized Synthesis (CARS), Institute for Basic Science (IBS), Ulsan, Republic of Korea

8. Institute of Organic Chemistry, Polish Academy of Sciences, Warsaw, Poland

9. Department of Chemistry, Ulsan National Institute of Science and Technology, Ulsan, Republic of Korea

10. Department of Energy Engineering, Korea Institute of Energy Technology (KENTECH), Naju, 58330, Republic of Korea

11. Department of Chemistry, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada

12. School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore

13. Institute of Materials Research and Engineering, Agency for Science Technology and Research, 2 Fusionopolis Way, 08-03, Singapore 138634, Singapore

14. LG AI Research, Seoul, Republic of Korea

15. Department of Chemical and Biomolecular Engineering, KAIST, Daejeon, Republic of Korea

16. School of Chemical and Biological Engineering, Interdisciplinary Program in Artificial Intelligence, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, Republic of Korea

17. Department of Chemistry, Colorado State University, 1301 Center Avenue, Fort Collins, CO 80523, USA

18. Department of Chemistry, KAIST, Daejeon, Republic of Korea

19. Chemical Engineering & Applied Chemistry, University of Toronto, Toronto, Ontario M5S 3E5, Canada

20. Chemical Data-Driven Research Center, Korea Research Institute of Chemical Technology, Daejeon, 34114, Republic of Korea

21. Department of Chemistry, Fordham University, The Bronx, NY 10458, USA

22. Laboratory of Artificial Chemical Intelligence (LIAC) & National Centre of Competence in Research (NCCR) Catalysis, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

23. Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa, Chiba 277-8561, Japan

24. Center for Basic Research on Materials, National Institute for Materials Science, Tsukuba, Ibaraki 305-0044, Japan

25. RIKEN Center for Advanced Intelligence Project, Tokyo 103-0027, Japan

26. Department of Energy Conversion and Storage, Technical University of Denmark, 301 Anker Engelunds vej, Kongens Lyngby, Copenhagen, 2800, Denmark

27. Departments of Chemistry, Materials Science and Engineering, and Physics, University of Toronto, St George Campus, Toronto, ON, Canada

28. Machine Learning Group, Technische Universität Berlin and Berlin Institute for the Foundations of Learning and Data, 10587, Berlin, Germany

29. Department of Materials, Imperial College London, London SW7 2AZ, UK

30. Department of Physics, Ewha Women's University, Seoul, Republic of Korea

Abstract

The ASLLA Symposium focused on accelerating chemical science with AI. Discussions on data, new applications, algorithms, and education were summarized. Recommendations for researchers, educators, and academic bodies were provided.

Funder

NCCR Catalysis

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

University of Toronto

Korea Institute of Science and Technology

National Research Foundation of Korea

Publisher

Royal Society of Chemistry (RSC)

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