Guest Lecture: Dr.-Ing Leonardo Medrano Sandonas

The Collaborative Research Center (CRC) 1415 is delighted to welcome Dr.-Ing. Leonardo Medrano Sandonas, Technische Universität Dresden. His excellent guest lecture „ Synergy between Physics and Machine Learning for Molecular Simulations”, his presentation shed light on recent advances in the field of machine learning (ML) for quantum chemistry. These developments are driven by high-quality quantum mechanical datasets that cover small to large molecules in various states. The datasets enable, among other things, more accurate ML-based calculations of interatomic potentials and improve semi-empirical simulation methods. A key development is the ML-assisted density-functional-based tight-binding method (DFTB), which can reliably predict energetic and structural properties as well as vibrational characteristics of large molecules.

The CRC 1415 thanks Dr.-Ing. Leonardo Medrano Sandonas for his valuable lecture!