Generative molecular design in low data regimes. - Michael Moret; Lukas Friedrich; Francesca Grisoni; Daniel Merk; Gisbert Schneider (Nat. Mach. Intell., 2020)

Industry-Scale Orchestrated Federated Learning for Drug Discovery. - Martijn Oldenhof; Gergely Ács; Balázs Pejó; Ansgar Schuffenhauer; Nicholas Holway; Noé Sturm; Arne Dieckmann; Oliver Fortmeier; Eric Boniface; Clément Mayer; Arnaud Gohier; Peter Schmidtke; et al. (CoRR, 2022)

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

Industry-Scale Orchestrated Federated Learning for Drug Discovery. - Martijn Oldenhof; Gergely Ács; Balázs Pejó; Ansgar Schuffenhauer; Nicholas Holway; Noé Sturm; Arne Dieckmann; Oliver Fortmeier; Eric Boniface; Clément Mayer; Arnaud Gohier; Peter Schmidtke; et al. (AAAI, 2023)

Context-enriched molecule representations improve few-shot drug discovery. - Johannes Schimunek; Philipp Seidl; Lukas Friedrich; Daniel Kuhn; Friedrich Rippmann; Sepp Hochreiter; Günter Klambauer (ICLR, 2023)

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)

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. - Wouter Heyndrickx; Lewis H. Mervin; Tobias Morawietz; Noé Sturm; Lukas Friedrich; Adam Zalewski; Anastasia Pentina; Lina Humbeck; Martijn Oldenhof; Ritsuya Niwayama; Peter Schmidtke; Nikolas Fechner; et al. (J. Chem. Inf. Model., 2024)

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein. - Fengling Li; Suzanne Ackloo; Cheryl H. Arrowsmith; Fuqiang Ban; Christopher J. Barden; Hartmut Beck; Jan Beránek; Francois Berenger; Albina Bolotokova; Guillaume Bret; Marko Breznik; Emanuele Carosati; et al. (J. Chem. Inf. Model., 2024)

AIDDISON: Empowering Drug Discovery with AI/ML and CADD Tools in a Secure, Web-Based SaaS Platform. - Andrew Rusinko III; Mohammad A. Rezaei; Lukas Friedrich; Hans-Peter Buchstaller; Daniel Kuhn; Ashwini Ghogare (J. Chem. Inf. Model., 2024)