Revealing Inaccuracies of the GFN1-xTB Semi-Empirical Method with Machine-Learning Toolset

Watch a 14-minute conference presentation from the XIV Young Scientists Conference "Problems of Theoretical Physics" where researchers from Taras Shevchenko National University of Kyiv and Chuiko Institute of Surface Chemistry explore the limitations and inaccuracies of the GFN1-xTB semi-empirical method using machine learning techniques. Delivered at the Bogolyubov Institute for Theoretical Physics in Kyiv, Ukraine in January 2024, learn about cutting-edge research in theoretical physics and computational chemistry methods.