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Author

Zsuzsanna Koczor-Benda

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#machine learning Jun 2026

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark

A new baseline method is developed identifying the critical components to solve the NMO tasks, including a novel representation for modeling structural constraints and a domain-agnostic pretraining strategy to eliminate pharmaceutical dataset bias.

Matthias Blaschke, Daniel Kienzle, Zsuzsanna Koczor-Benda et al. · 0 citations

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