TPAML.xlsx

in xlsx is most convient but lose few infomationThis is the dataset of the paper"   Interpretable Machine Learning of Two-Photon Absorption"</p

MFF-MOE Feature Matrix of Two-photon Abosrption

This is the raw Feature matrix of paper entitled "Interpretable machine learning of two-photon abosrption" on Advanced Science. We used ‘Comprehensive_Molecular_Featurizer’ to generated this.</p

The pre-trained GICnet models from "Four-dimensional-spacetime atomistic artificial intelligence models"

The pre-trained GICnet models from:Fuchun Ge, Lina Zhang, Arif Ullah, Pavlo O. Dral*. Four-dimensional spacetime atomistic artificial intelligence models. J. Phys. Chem. Lett. 2023. DOI: 10.1021/acs.jpclett.3c01592. See also preprint on ChemRxiv.These models can be used to propagate molecular dynamics trajectories with the 4D-spacetime GICnet models. See https://github.com/dralgroup/mlatom/tree/gicnet for the instructions.</p