Using Machine Learning To Predict Partition Coefficient (Log P) and Distribution Coefficient (Log D) with Molecular Descriptors and Liquid Chromatography Retention Time. - Zaw-Myo Win; Allen M. Y. Cheong; W. Scott Hopkins (J. Chem. Inf. Model., 2023)

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention. - Cailum M. K. Stienstra; Liam Hebert; Patrick Thomas; Alexander Haack; Jason Guo; W. Scott Hopkins (J. Chem. Inf. Model., 2024)

A Machine-Learned "Chemical Intuition" to Overcome Spectroscopic Data Scarcity. - Cailum M. K. Stienstra; Teun van Wieringen; Liam Hebert; Patrick Thomas; Kas J. Houthuijs; Giel Berden; Jos Oomens; Jonathan Martens; W. Scott Hopkins (J. Chem. Inf. Model., 2025)