Data accompanying publication: "General Chemically Intuitive Atom-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction"
DOI10.5281/zenodo.14194192Zenodo14194192MaRDI QIDQ6697057FDOQ6697057
Dataset published at Zenodo repository.
Richard Canty, Brent Koscher, Miguel Nouman, Klavs F. Jensen, Matthew McDonald
Publication date: 26 November 2024
Copyright license: Creative Commons Attribution 4.0 International
Embeddings and raw files to complement the paper "General Chemically Intuitive Atom-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction". The embeddings should be all the data needed for full reproducibility of the results published. The GitHub repo GeneralDFT (https://github.com/moleculebits/GeneralDFT) contains the python scripts required to make use of the data, along with some basic plotting functionalities.
This page was built for dataset: Data accompanying publication: "General Chemically Intuitive Atom-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction"
