Workshop schedule

All tutorial and poster sessions will be held in person. Seminars will also be in person, except those given by supervisors marked with an asterisk, who may present their seminars online depending on availability.

Tue, 02/06 Group 1	Tue, 02/06 Group 2	Wed, 03/06	Thu, 04/06	Fri, 05/06
8:30 – 10:30 Tutorial Python and its scientific modules Prof: Iribarren	8:30 – 10:30 Poster session 1 All profs	9:00 – 10:30 Tutorial Automated reaction exploration with TS-tools Prof: Stuyver	9:00 – 10:30 Tutorial Introduction to ML and data science in chemistry Prof: Cadge	9:00 – 10:30 Tutorial ML predictions with ChemProp and ChemTorch Prof: Heid
10:30 – 11:00 Coffee break
11:00 – 12:30 Tutorial Intro to SMILES, RDKit & OpenBabel Prof: Moran	11:00 – 12:30 Poster session 2 All profs	11:00 – 12:30 Tutorial Modeling active sites with QMzyme Prof: Klem	11:00 – 12:30 Tutorial ML automation with ROBERT Prof: Dalmau	11:00 – 12:00 Seminar Computational protocols in industry Prof: De Lescure
12:30 – 13:30 Seminar Data visualization tools for catalysis and beyond Prof: Milo*		12:30 – 13:30 Seminar Machine learning potentials in chemical discovery Prof: Duarte*	12:30 – 13:30 Seminar Generative AI for transition metal chemistry Prof: Balcells	12:00 – 13:00 Seminar Chemical robots and lab automation Prof: Lloret
13:30 – 15:00 Lunch students + professors				13:00 Closing remarks
15:00 – 16:30 Tutorial Automated descriptor generation with AQME Prof: Alegre		15:00 – 16:30 Tutorial Practical guide to machine learning potentials Prof: Jorner	15:00 – 16:30 Tutorial Generative models and inverse design Prof: Laplaza
16:30 – 17:30 Seminar 2D and 3D representations and molecular descriptors Prof: Paton		16:30 – 17:30 Seminar Language models in chemistry Prof: Schwaller	16:30 – 17:30 Seminar Computational design of heterogeneous systems Prof: Jelfs
20:30 Social (optional) Informal get-together		19:30 Social (optional) Trivia night · pub quiz	20:30 Social (optional) Tapas and wine in El Tubo