Pavlo O. Dral

Quantum chemistry structures and properties of 134 kilo molecules

Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp et al. · Scientific Data · 2014 · 1.9K citations · Full text

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp et al. · Journal of Chemical Theory and Computation · 2015 · 831 citations

Quantum Chemistry in the Age of Machine Learning

Pavlo O. Dral · The Journal of Physical Chemistry Letters · 2020 · 452 citations

Engineering, Machine Learning, Machine Learning Tool +17

Deep Learning for Nonadiabatic Excited-State Dynamics

Wenkai Chen, Xiangyang Liu, Wei‐Hai Fang et al. · The Journal of Physical Chemistry Letters · 2018 · 184 citations

Choosing the right molecular machine learning potential

Max Pinheiro, Fuchun Ge, Nicolas Ferré et al. · Chemical Science · 2021 · 177 citations · Full text

Engineering, Machine Learning, Machine Learning Tool +17