TITAN: A Code for Modeling and Generating Electric Fields - Features and Applications to Enzymatic Reactivity. - Thijs Stuyver; Jing Huang; Dibyendu Mallick; David Danovich; Sason Shaik (J. Comput. Chem., 2020)

Comment on 'Physics-based representations for machine learning properties of chemical reactions'. - Kevin A. Spiekermann; Thijs Stuyver; Lagnajit Pattanaik; William H. Green Jr. (Mach. Learn. Sci. Technol., 2023)

TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input. - Thijs Stuyver (J. Comput. Chem., 2024)

Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture. - Bowen Deng; Thijs Stuyver (J. Chem. Inf. Model., 2025)