Quantum chemical properties of chlorinated polycyclic aromatic hydrocarbons for delta machine learning
Dmitry Frolov, Ilya Ibraev, Igor A. Sedov
The paper introduces a dataset of quantum chemical calculations for chlorinated polycyclic aromatic hydrocarbons (Cl-PAHs) to improve machine learning models for molecular property prediction.
Scientific Data · Jun 21, 2025Peer-reviewedBiophysics