Rainer Lienhart

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

Matthias Blaschke, Daniel Kienzle, Zsuzsanna Koczor-Benda, Julian Lorenz, Rainer Lienhart, Fabian Pauly

Generative molecular design is shaped by simple proxy benchmarks for drug-like properties and models pretrained on large pharmaceutical datasets. This combination yields strong benchmark metrics but limits transferability to domains structurally distinct from drug discovery. To o…Read more