Machine Learning and Chemistry: Are We There Yet?

The workshop schedule is now available at THIS LINK!

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.

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. Luigi Bonati, IIT Genoa
  3. Rose Cersonsky, UWMadison
  4. Bingqing Cheng, IST Austria
  5. Connor Coley, MIT
  6. Roberto Covino, Frankfurt Institute for Advanced Studies
  7. Elizabeth Decolvenaere, D. E. Shaw Research
  8. Amir Barati Farimani, Carnegie Mellon University
  9. Andrew Ferguson, University of Chicago
  10. Rafael Gomez-Bombarelli, MIT
  11. Mojtaba Haghighatlari, Pfizer
  12. Shantenu Jha, Rutgers University
  13. Tyler Josephson, University of Maryland Baltimore County
  14. Rajat Maji, UCLA
  15. Simon Olsson, Chalmers University of Technology
  16. Francesco Paesani, UCSD
  17. Guido Falk von Rudorff, University of Kassel
  18. Grant Rotskoff, Stanford University
  19. Patrick Sahrmann, University of Chicago
  20. Sapna Sarupria, UMinnesota
  21. Mark Tuckerman, NYU
  22. Omar Valsson, University of North Texas
  23. Andrew White, University of Rochester