TU/e is a research-driven university and one of the leading technical universities in Europe. TU/e is the Dutch member of the EuroTech Universities Alliance, a strategic partnership of universities of science & technology in Europe. It hosts the Institute for Complex Molecular Systems (ICMS), in which various departments are clustering their strengths to understand complex molecular systems at the fundamental level. The Eindhoven AI Systems Institute (EAISI) brings together all AI activities of the TU/e, with top researchers from various research groups working together to create new and exciting AI applications with a direct impact on the real world. The Molecular Machine Learning team led by Grisoni works at the interface between method development and experimental validation, in the field of de novo design,7 active learning, molecular property prediction and XAI. Their research is supported by the Centre for Living Technologies and the The Dutch National Supercomputer facilities.