Predicting pKa Using a Combination of Semi-Empirical Quantum Mechanics and Radial Basis Function Methods. - Peter A. Hunt; Layla Hosseini-Gerami; Tomas Chrien; Jeffrey Plante; David J. Ponting; Matthew D. Segall (J. Chem. Inf. Model., 2020)

Benchmarking causal reasoning algorithms for gene expression-based compound mechanism of action analysis. - Layla Hosseini-Gerami; Ixavier Alonzo Higgins; David A. Collier; Emma Laing; David Evans; Howard Broughton; Andreas Bender (BMC Bioinform., 2023)

MAVEN: compound mechanism of action analysis and visualisation using transcriptomics and compound structure data in R/Shiny. - Layla Hosseini-Gerami; Rosa D. Hernansaiz-Ballesteros; Anika Liu; Howard Broughton; David A. Collier; Andreas Bender (BMC Bioinform., 2023)

Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA Drug-Induced Cardiotoxicity Rank. - Srijit Seal; Ola Spjuth; Layla Hosseini-Gerami; Miguel García-Ortegón; Shantanu Singh; Andreas Bender 002; Anne E. Carpenter (J. Chem. Inf. Model., 2024)

Bayesian Optimization for Molecules Should Be Pareto-Aware. - Anabel Yong; Austin Tripp; Layla Hosseini-Gerami; Brooks Paige (CoRR, 2025)