Author

K. Fackeldey

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Jul 2026

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

A self-contained theory of convergence and expected running time for closed-loop generative selection is developed, and it is shown that elitism makes the search absorbing, and almost-sure convergence is proved together with a runtime bound that decomposes the search into the time spent escaping each fitness level.

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

Open access Sep 2026

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

AdaptiveFlow enables drug discovery at unprecedented scale and supports the development of AI-driven methods, and identifies nanomolar inhibitors of two disease-relevant targets, ferroptosis suppressor protein 1 and poly(ADP-ribose) polymerase 1.

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