Dataset
Data accompanying publication: "General Chemically Intuitive Atom-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction"
26 Nov 2024
Abstract
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.
Metrics
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Details
- Title
- Data accompanying publication: "General Chemically Intuitive Atom-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction"
- Creators
- Miguel NoumanRichard B. CantyBrent A. KoscherMatthew A. McDonaldKlavs F. Jensen
- Publisher
- Zenodo
- Resource Type
- Dataset
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Other Identifier
- 991021985205504721