Overview
The training school will be held at the University of Coimbra, Portugal, during 2 full days in January 2026. We aim at gathering together PhD candidates and young researchers with highly qualified trainers, mostly from the area of machine learning (ML) as applied to computational chemistry problems. The central topic of the school is the parameterization of force fields to be used in molecular simulations by employing either classical fitting approaches or recently proposed ML techniques. Lectures covering introductory ML concepts and applications to potential energy modeling will be delivered by experts. Although the subject will be considered in a broad context, particular emphasis will be given to applications regarding force fields parameterization with interest in biological systems and materials. Additionally, practical and tutorial classes that complement the theoretical lectures will be delivered by experts with the help of younger researchers with expertise in the area. The practical activities will allow trainees to learn how to use public domain software for the parameterization of force fields
Date: 22-23 January 2026.
Local Organizing Committee:
Jorge Marques
Joana Santos
Paulo Abreu
Tânia Cova
Scientific Committee:
María Pilar de Lara-Castells (CSIC – Instituto de Fisica Fundamental, Madrid, Spain)
Francesca Mocci (University of Cagliari, Italy)
Berta Fernández Rodríguez (University of Santiago de Compostela, Spain)
Alberto Canelas Pais (University of Coimbra, Portugal)
Venue
Department of Chemistry, University of Coimbra (Portugal).
Lectures: Seminar Room (2nd floor). Hands-on Sessions: Computer Room (1st floor).
https://maps.app.goo.gl/7bzXwwBphVeCCt1N8
Program
The detailed program will be announced soon!
21 January:
- 17:00-19:00. Registration/Informal visit to the Old University
22 January:
- 08:45-09:00. Opening Session/Late Registration.
- 09:00-11:00. Lectures.
- 11:00-11:30. Coffee Break.
- 11:30-13:00. Lectures/Hands-on sessions.
- 13:00-14:30. Lunch.
- 14:30-16:00. Lectures.
- 16:00-16:30. Coffee Break.
- 16:30-18:30. Lectures/Hands-on sessions.
23 January:
- 09:00-11:00. Lectures.
- 11:00-11:30. Coffee Break.
- 11:30-13:00. Lectures/Hands-on sessions.
- 13:00-14:30. Lunch.
- 14:30-16:00. Lectures.
- 16:00-16:30. Coffee Break.
- 16:30-18:00. Lectures/Hands-on sessions.
- 18:00-18:15. Closing remarks.
Speakers:
Markus Meuwly, University of Basel, Switzerland
Saulo Vázquez, University of Santiago de Compostela, Spain
Mandy Hoffmann & Isaac Parker, University of Cambridge, UK.
Thantip Roongcharoen, Consiglio Nazionale delle Ricerche (CNR-ICCOM), Pisa, Italy
Francisco Pereira, Instituto Superior de Engenharia de Coimbra, Portugal
Registration
The registration deadline has passed.
Contact
Jorge Marques, Department of Chemistry, University of Coimbra, Portugal
