Machine Learning and Chemistry: Are We There Yet?

Pratyush Tiwary, University of Maryland, College Park
Cecilia Clementi, Free University Berlin
Teresa Head-Gordon, University of California, Berkeley

In recent years, the field of machine learning (ML) has seen an incredible and sustained surge in interest. From image classifiers to board games to protein structure prediction, ML and big data and internet are making large impacts in nearly every field, including chemistry and molecular sciences. In 2019 MolSSI organized a ML and chemistry workshop at which point perhaps one could have been skeptical about the impact of ML in chemistry. With the passage of three years, the likely number of ML skeptics in chemistry is much smaller. A lot more has happened since 2019 and there is an urgent need to assess where we are as a community, as well as establish the software needs and directives.

This workshop, which will be held from May 31 to June 2, 2023, at the University of Maryland, will look at the following questions/areas through invited talks from industry/academia experts, brainstorming sessions and poster sessions:

(a) How to implement public access to reliable benchmark data to enforce reproducibility.
(b) What software tools & infrastructures are missing for chemists to use ML in everyday work?
(c) How to train the next generation of chemistry students who can use such ML software.
(d) Open-source standards that need to be set and met, which can often be challenged by the intellectual property rights related to these novel and important approaches.
(e) Discussions on problems faced in general in Machine Learning for Chemistry.
(f) Machine Learning for Chemistry from an industry perspective

A limited number of students/postdoc/additional faculty will be accepted for participation in the workshop. Preference will be given to those presenting posters; if accepted, they will be provided partial reimbursement for travel and accommodation.

Please submit your registration request (deadline Feb 24, 2023) at this link. Should you have additional questions about content or other aspects of the workshop, contact Prof. Pratyush Tiwary at

List of invited speakers:

  1. Robert Abel, Schrodinger
  2. Rianne van den Berg, Microsoft Research
  3. Luigi Bonati, IIT Genoa
  4. Rose Cersonsky, UWMadison
  5. Bingqing Cheng, IST Austria
  6. John Chodera, MSKCC
  7. Kangway Chuang, Genentech
  8. Connor Coley, MIT
  9. Roberto Covino, Frankfurt Institute for Advanced Studies
  10. Elizabeth Decolvenaere, D. E. Shaw Research
  11. Andrew Ferguson, University of Chicago
  12. Rafael Gomez-Bombarelli, MIT
  13. Mojtaba Haghighatlari, Pfizer
  14. Oles Isayev, Carnegie Mellon University
  15. Shantenu Jha, Rutgers University
  16. Aditi Krishnapryin, UC Berkeley
  17. Rajat Maji, UCLA
  18. Adrian Roitberg, University of Florida
  19. Simon Olsson, Chalmers University of Technology
  20. Guido Falk von Rudorff, University of Kassel
  21. Patrick Sahrmann, University of Chicago
  22. Sapna Sarupria, UMinnesota
  23. Mark Tuckerman, NYU
  24. Omar Valsson, University of North Texas
  25. Andrew White, University of Rochester