Author

K. Fackeldey

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Jul 2026

Closed-Loop Generative Selection: Convergence, Memory, and Noisy Oracles

Closed-loop generative selection has become a workhorse of computational drug discovery: a learned generative model proposes candidate molecules, a fitness oracle scores them, the best are kept, and the model is retrained on this elite set before the next round. Despite its wide use, the method has lacked a rigorous co...

K. Fackeldey, Christof Schütte · arXiv.org · 0 citations

Open access Sep 2026

AI-enhanced adaptive virtual screening of large libraries for ligand discovery.

Ultralarge virtual screenings (ULVSs) evaluate billions of molecules for drug discovery but face cost, flexibility and scalability limits. We introduce AdaptiveFlow, an open-source platform that makes ULVSs more accessible, scalable and efficient and supports artificial intelligence (AI) and machine learning (ML) metho...

Domiziana Cecchini, AkshatKumar Nigam, Ming Tang et al. · Nature Biotechnology · 1 citation