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The course is intended to provide a hands-on introduction to machine learning for applications in molecular sciences. Machine learning continues to provide new tools to enhance research in all subfields of chemistry. This course aims to acquaint the participant with a range of machine learning techniques that are used for chemical research and provide hands-on experience with developing, training, applying, and analysing machine learning software. The course starts with an introduction to programming in python and a general introduction to machine learning, and continues with topics including chemical language models, Bayesian optimisation and generative AI for molecular design. The course takes seven full days, spread over the period from April 8th until May 1st, with each day featuring lectures in the morning and a practicum in the afternoon. The practicum requires the participant to bring a modern laptop with an installation of micromamba (or equivalent, such as conda) and vscode for source code development in python.

The course runs between April 8 and May 1, 2026, at the following locations Leiden University (Gorlaeus Building)TU/e (Ceres Building)RUG (Feringa Building) and UvA (Science Park) and is spread across 7 days in total. 

Participants are responsible for covering their own travel costs between locations and for arranging their own lunch.

Coordinators

Dr. David Dubbeldam (UvA)
Prof. dr. Bernd Ensing (UvA)

HRSMC Theme

Theme 3 - Theoretical Chemistry

Audience

HRSMC members & PhD students and postdocs from the research groups of each lecturer

When

Sessions scheduled between April 8 and May 1, 2026

Format

A series of lectures and practical sessions

Credit Points

 3 EC for PhD Students

Location

University of Amsterdam (Science Park), University of Groningen, Leiden University, Eindhoven University of Technology

Max number of participants

45

Registration deadline: March 25th, 2026.