Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials. - Kevin Theisen; Berend Smit; Maciej Haranczyk (J. Chem. Inf. Model., 2010)

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials. - Richard L. Martin 001; Berend Smit; Maciej Haranczyk (J. Chem. Inf. Model., 2012)

Computational carbon capture. - Berend Smit (e-Energy, 2014)

pyIAST: Ideal adsorbed solution theory (IAST) Python package. - Cory M. Simon; Berend Smit; Maciej Haranczyk (Comput. Phys. Commun., 2016)

Text Mining Metal-Organic Framework Papers. - Sanghoon Park; Baekjun Kim; Sihoon Choi; Peter G. Boyd; Berend Smit; Jihan Kim (J. Chem. Inf. Model., 2018)

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning. - Kevin Maik Jablonka; Daniele Ongari; Seyed Mohamad Moosavi; Berend Smit (CoRR, 2020)

A reproducibility study of "Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space". - Kevin Maik Jablonka; Fergus Mcilwaine; Susana Garcia; Berend Smit; Brian Yoo (CoRR, 2021)

xtal2png: A Python package for representing crystal structure as PNG files. - Sterling G. Baird; Kevin Maik Jablonka; Michael D. Alverson; Hasan M. Sayeed; Mohammed Faris Khan; Colton Seegmiller; Berend Smit; Taylor D. Sparks (J. Open Source Softw., 2022)

SELFIES and the future of molecular string representations. - Mario Krenn; Qianxiang Ai; Senja Barthel; Nessa Carson; Angelo Frei; Nathan C. Frey; Pascal Friederich; Théophile Gaudin; Alberto Alexander Gayle; Kevin Maik Jablonka; Rafael F. Lameiro; Dominik Lemm; et al. (Patterns, 2022)

14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon. - Kevin Maik Jablonka; Qianxiang Ai; Alexander Al-Feghali; Shruti Badhwar; Joshua D. Bocarsly; Andres M. Bran; Stefan Bringuier; L. Catherine Brinson; Kamal Choudhary; Defne Circi; Sam Cox; Wibe A. de Jong; et al. (CoRR, 2023)

A multi-modal pre-training transformer for universal transfer learning in metal-organic frameworks. - Yeonghun Kang; Hyunsoo Park; Berend Smit; Jihan Kim (Nat. Mac. Intell., 2023)

Leveraging large language models for predictive chemistry. - Kevin Maik Jablonka; Philippe Schwaller; Andres Ortega-Guerrero; Berend Smit (Nat. Mac. Intell., 2024)