Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions. - Davide Boldini; Lukas Friedrich; Daniel Kuhn; Stephan A. Sieber (J. Cheminformatics, 2022)

Practical guidelines for the use of gradient boosting for molecular property prediction. - Davide Boldini; Francesca Grisoni; Daniel Kuhn; Lukas Friedrich; Stephan A. Sieber (J. Cheminformatics, 2023)

TwinBooster: Synergising Large Language Models with Barlow Twins and Gradient Boosting for Enhanced Molecular Property Prediction. - Maximilian G. Schuh; Davide Boldini; Stephan A. Sieber (CoRR, 2024)

Barlow Twins Deep Neural Network for Advanced 1D Drug-Target Interaction Prediction. - Maximilian G. Schuh; Davide Boldini; Stephan A. Sieber (CoRR, 2024)

Machine Learning-Driven Data Valuation for Optimizing High-Throughput Screening Pipelines. - Joshua Hesse; Davide Boldini; Stephan A. Sieber (J. Chem. Inf. Model., 2024)

Synergizing Chemical Structures and Bioassay Descriptions for Enhanced Molecular Property Prediction in Drug Discovery. - Maximilian G. Schuh; Davide Boldini; Stephan A. Sieber (J. Chem. Inf. Model., 2024)

Effectiveness of molecular fingerprints for exploring the chemical space of natural products. - Davide Boldini; Davide Ballabio; Viviana Consonni; Roberto Todeschini; Francesca Grisoni; Stephan A. Sieber (J. Cheminformatics, 2024)

Barlow Twins deep neural network for advanced 1D drug-target interaction prediction. - Maximilian G. Schuh; Davide Boldini; Annkathrin I. Bohne; Stephan A. Sieber (J. Cheminformatics, 2025)