Simulations to Solutions:
AI, FAIR Data, and Sustainable Scientific Careers
29. May 2026, University of Fribourg
Simulations to Solutions:
AI and FAIR Data for Drug Design
(S2S-AI-FAIR)
29. May 2026, University of Fribourg
Program
09.00
Opening of the registration desk. Welcome coffee
09.30
Welcome Message by Prof. Stefan Salentinig, Chair of the Department of Chemistry, Prof. Marco Lattuada, Dr. Philip Loche, and Dr. Mira Nedyalkova
Session 1: Environmental Challenges & Exposure Pathways
Chair: Prof. Alba Torrents
09.50
Prof. Vera Slaveykova, University of Geneva
«Silver Nanoparticles in Aquatic Ecosystems: From Molecular Responses to Community-Level Effects»
10.10
Prof. Silvia Lacorte, IDAEA-CSIC, Spanish National Research Council
«PFAS: Can AI Solve the “Forever” Problem?»
10.30
Dr. Miroslava Nedyalkova, University of Fribourg
«Data-Driven Computational Analysis of PFAS Interactions with Metabolite Receptors»
10.50
Coffee Break and Poster Session
Session 2: Data/AI/ for Molecular & Environmental Systems
Chair: Prof. Marco Lattuada
11.20
Dr. Markus Orsi, University of Bern
«Addressing Data Deficiency in ADME Predictive Modeling»
11.40
Guillaume Hoffmann, University of Lyon
«Conceptual DFT and Higher-Order Quantum Reactivity Descriptors»
12.00
Prof. Alexander Pavich, University of Belgrade
«How to Select the Right Biological Data to Enable Effective Drug Discovery»
12.20
Michael Baudis, University of Zurich
«Data Sharing in Biomedical Genomics — Federation to the Rescue!?»
12.40
Laura Mismetti, IBM Research Zurich
“Advancing MS/MS Structure Elucidation with Transformer Models: From Test-Time Tuning to Multimodal IR Integration”
13.00
Lunch, Networking and Poster Session
Session 3: Computational Molecular Modeling and Data-Driven Quantum Methods
Chair: Prof. Stefan Vučković
14.00
Dr. Philip Loche, TU Munich
«Simultaneous Learning of Static and Dynamic Charges for Biomolecular Interactions»
14.20
Elias Polak, University of Fribourg
«Making Machine Learning Applications in Density Functional Theory Transferable»
14.40
Dr. Julien Baglio, University of Basel
«Computer-Assisted Drug Design with Latent Style-Based Quantum Generative Modelling»
15.00
Coffee Break and Poster Session
Session 4: Research Leadership & Scientific Impact
Chair: Prof. Marco Lattuada
15.20
Dr. Jessica M. Clough, AMI Fribourg
«Building a Research Group in a Changing Scientific Culture»
15.40
Prof. em. Janet G. Hering, Eawag
«What makes research impactful?»
16.00
Coffee Break and Poster Session
Women and Girls in Life, Environmental & Data Science (WINS Panel + Open Discussion)
16.20
Speakers: Prof. Barbara Rothen, AMI, Dr. Yelena Guryanova, University of Basel, Prof. Alke Fink, University of Fribourg, Diana Potes Vecini, University of Fribourg
Moderator: Dr. Mira Nedyalkova, University of Fribourg
Panel themes:
• Research leadership and career development
• Building inclusive scientific environments
• Navigating change in academia and industry
• Mentorship and scientific identity
17.00
Closing remarks
17.15
Aperitif & Networking