stk: A python toolkit for supramolecular assembly. - Lukas Turcani; Enrico Berardo; Kim E. Jelfs (J. Comput. Chem., 2018)

pywindow: Automated Structural Analysis of Molecular Pores. - Marcin Miklitz; Kim E. Jelfs (J. Chem. Inf. Model., 2018)

High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers. - Liam Wilbraham; Enrico Berardo; Lukas Turcani; Kim E. Jelfs; Martijn A. Zwijnenburg (J. Chem. Inf. Model., 2018)

Materials Precursor Score: Modeling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors. - Steven Bennett; Filip T. Szczypinski; Lukas Turcani; Michael E. Briggs; Rebecca L. Greenaway; Kim E. Jelfs (J. Chem. Inf. Model., 2021)

HCGA: Highly comparative graph analysis for network phenotyping. - Robert L. Peach; Alexis Arnaudon; Julia A. Schmidt; Henry A. Palasciano; Nathan R. Bernier; Kim E. Jelfs; Sophia N. Yaliraki; Mauricio Barahona (Patterns, 2021)

PolyCL: Contrastive Learning for Polymer Representation Learning via Explicit and Implicit Augmentations. - Jiajun Zhou; Yijie Yang; Austin M. Mroz; Kim E. Jelfs (CoRR, 2024)

Applying Multi-Fidelity Bayesian Optimization in Chemistry: Open Challenges and Major Considerations. - Edmund Judge; Mohammed Azzouzi; Austin M. Mroz; Antonio del Rio-Chanona; Kim E. Jelfs (CoRR, 2024)

Enhancing discovery of host-guest binders. - Gokay Avci; Kim E. Jelfs (Nat. Comput. Sci., 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)