2 papers
cs.AI2026
SEISMO: Explanation-Aware, Trajectory-Conditioned LLM Agents for Sample-Efficient Molecular Optimisation
Fabian P. Krüger, Fabian P. Krüger, Andrea Hunklinger +4
Optimizing molecules to achieve desired properties is a central bottleneck across the chemical sciences, particularly in the pharmaceutical industry, where it underlies the discove…
cs.CR2024
Publishing Neural Networks in Drug Discovery Might Compromise Training Data Privacy
Fabian P. Krüger, Johan Ãstman, Lewis Mervin +2
This study investigates the risks of exposing confidential chemical structures when machine learning models trained on these structures are made publicly available. We use membersh…