Author: Pavlo Dral

P. O. Dral, A. Owens, S. N. Yurchenko, W. Thiel, Structure-Based Sampling and Self-Correcting Machine Learning for Accurate Calculations of Potential Energy Surfaces and Vibrational Levels. J. Chem. Phys. 2017, 146, 244108. Read more ›

R. Ramakrishnan, P. O. Dral, M. Rupp, O. A. von Lilienfeld, Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. J. Chem. Theory Comput. 2015, 11, 2087–2096. Read more ›

P. O. Dral, O. A. von Lilienfeld, W. Thiel, Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations. J. Chem. Theory Comput. 2015, 11, 2120–2125. Read more ›