# Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

> Research article (Journal of Chemical Information and Modeling, 2016) · cited 232× · AI/ML

**Wikidata**: [openalex:W2565751006](https://www.wikidata.org/wiki/openalex:W2565751006)  
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