In this episode, we're joined by Matteo Aldegni, Director of Machine Learning Research at Bayer, where he leads a team specializing in Machine Learning applications for chemistry and drug discovery. Matteo delves into the intricacies of Molecular Dynamics, the cornerstone of computer-aided molecular design, shedding light on how it paved the way for modern Machine Learning techniques. From the innovative sampling methods inspired by Molecular Dynamics to the transformative potential of Bayesian optimization, Matteo provides insights into the cutting-edge advancements driving molecular design. Join us as we explore the intersection of first-principles molecular models and Machine Learning, as well as Matteo's vision for the future of molecular design, including the concept of self-driving laboratories and Machine Learning force fields.