435 032 nwchem logfiles calculated thanks to the quchempedia BOINC project.DFT calculations (B3LYP / 321G)The first 184 158 molecules corresond to the recalculation of QM9 and PC9. The others are newl
The dataset and trained models for the submitted manuscript "Geometric Deep Learning for Molecular Property Prediction with Chemical Accuracy Across Chemical Space" The trained models can be used in
In this work, fourteen D–π–A type dyes were designed by modulating donor substitution and π-bridge structures, featuring carbazole as the donor, coumarin as the π-bridge, and cyanoacrylic acid as the
Dataset associated with the manuscript entitled "Unlocking the Predictive Power of Quantum-Inspired Representations for Intermolecular Properties in Machine Learning". See Readme file (markdown for
