Francesca Grisoni

Francesca Grisoni serves as an Assistant Professor in the Department of Biomedical Engineering at Eindhoven University of Technology (TU/e), where she currently leads the Molecular Machine Learning team. She additionally holds appointments as an ICMS Core member and Associate Professor at EAISI (Eindhoven Artificial Intelligence Systems Institute), reflecting her cross-disciplinary role at the intersection of computational science and biomedical applications.

Academic Background: Grisoni completed her Environmental Sciences degree and earned a Ph.D. in 2016 from the University of Milano-Bicocca, where her dissertation focused on interpretable machine learning for molecular property prediction. During doctoral studies, she conducted research at ETH Zurich's Department of Chemistry and Applied Biosciences and the U.S. EPA's National Center for Computational Toxicology.

• Ph.D., University of Milano-Bicocca, 2016 (Dissertation: Interpretable machine learning for molecular property prediction)
• Environmental Sciences, University of Milano-Bicocca

Her research integrates artificial intelligence, chemistry, and biology to develop computational methods for drug discovery, emphasizing wet-lab experimental validation alongside algorithmic innovation. Key focus areas include overcoming activity cliffs in molecular machine learning, generative modeling for scaffold hopping, and AI-augmented decision-making in therapeutic development, with the ultimate goal of achieving 'better decisions faster' in drug discovery pipelines.

Analysis of her recent 2025 publications reveals a concentrated trend toward chemical language models and generative deep learning frameworks, specifically addressing low-data drug discovery challenges through active learning and neural network architectures. These works bridge computer science with pharmacology, targeting bioactivity prediction, molecular representation, and enzyme design while maintaining strong ties to experimental validation.

Scientific Awards:

• Lush Young Researcher Prize
• Early Career Award 2022 from the Dutch Royal Netherlands Academy of Arts and Sciences (KNAW)
• ERC Starting Grant (2022)

Grants and Supervision: Dr. Grisoni secured the prestigious ERC Starting Grant in 2022 to advance her molecular machine learning research. Institutional records indicate she has supervised 7 students (as shown in TU/e's 'Supervised Work (7)' repository section), though specific names aren't provided in the source material. Her group maintains active industry collaborations, including past engagement with Bracco Pharmaceuticals.

Laboratory and Team: The Molecular Machine Learning team operates under the ICMS and EAISI frameworks, merging computational AI development with experimental wet-lab validation. This collaborative unit focuses on fragment-based molecular design, chirality representation (evidenced by fragSMILES work), and high-throughput nanoparticle identification using machine learning, as highlighted in recent press coverage and datasets.