Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge. - Gerhard König; Frank C. Pickard IV; Jing Huang 004; Andrew C. Simmonett; Florentina Tofoleanu; Juyong Lee; Pavlo O. Dral; Samarjeet Prasad; Michael R. Jones; Yihan Shao; Walter Thiel; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2016)

MLatom: A program package for quantum chemical research assisted by machine learning. - Pavlo O. Dral (J. Comput. Chem., 2019)

Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. - Xin Wu; Pavlo O. Dral; Axel Koslowski; Walter Thiel (J. Comput. Chem., 2019)

A comparative study of different machine learning methods for dissipative quantum dynamics. - Luis E. Herrera Rodríguez; Arif Ullah; Kennet J. Rueda Espinosa; Pavlo O. Dral; Alexei A Kananenka (Mach. Learn. Sci. Technol., 2022)

MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows. - Pavlo O. Dral; Fuchun Ge; Yi-Fan Hou; Peikun Zheng; Yuxinxin Chen; Mario Barbatti; Olexandr Isayev; Cheng Wang; Bao-Xin Xue; Max Pinheiro Jr; Yuming Su; Yiheng Dai; et al. (CoRR, 2023)

Physics-informed active learning for accelerating quantum chemical simulations. - Yi-Fan Hou; Lina Zhang; Quanhao Zhang; Fuchun Ge; Pavlo O. Dral (CoRR, 2024)

All-in-one foundational models learning across quantum chemical levels. - Yuxinxin Chen; Pavlo O. Dral (CoRR, 2024)

Molecular quantum chemical data sets and databases for machine learning potentials. - Arif Ullah; Yuxinxin Chen; Pavlo O. Dral (Mach. Learn. Sci. Technol., 2024)

MLQD: A package for machine learning-based quantum dissipative dynamics. - Arif Ullah; Pavlo O. Dral (Comput. Phys. Commun., 2024)

Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations. - Jinming Hu; Hassan Nawaz; Yuting Rui; Lijie Chi; Arif Ullah; Pavlo O. Dral (CoRR, 2025)

Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical Space. - Fuchun Ge; Pavlo O. Dral (CoRR, 2025)

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors. - Jakub Martinka; Lina Zhang; Yi-Fan Hou; Mikolaj Martyka; Jirí Pittner; Mario Barbatti; Pavlo O. Dral (CoRR, 2025)