SMACT: Semiconducting Materials by Analogy and Chemical Theory. - Daniel W. Davies; Keith T. Butler; Adam J. Jackson; Jonathan Skelton; Kazuki Morita; Aron Walsh (J. Open Source Softw., 2019)

Surfaxe: Systematic surface calculations. - Katarina Brlec; Daniel W. Davies; David O. Scanlon (J. Open Source Softw., 2021)

Exploiting Vector Pattern Diversity of Molecular Scaffolds for Cheminformatics Tasks in Drug Discovery. - Daniela Dolciami; Robert M. Ziolek; Daniel W. Davies; Michael Carter; N. Yi Mok; Richard Sherhod (J. Chem. Inf. Model., 2024)

ThermoParser: Streamlined Analysis of Thermoelectric Properties. - Kieran B. Spooner; Maud Einhorn; Daniel W. Davies; David O. Scanlon (J. Open Source Softw., 2024)

The Catechol Benchmark: Time-series Solvent Selection Data for Few-shot Machine Learning. - Toby Boyne; Juan S. Campos; Becky D. Langdon; Jixiang Qing; Yilin Xie; Shiqiang Zhang; Calvin Tsay; Ruth Misener; Daniel W. Davies; Kim E. Jelfs; Sarah Boyall; Thomas M. Dixon; et al. (CoRR, 2025)