NaviDiv: a web app for monitoring chemical diversity in generative molecular design
Mohammed Azzouzi, Thanapat Worakul, Clémence Corminbœuf · Digital Discovery · 2026
-Gram-based constraints outperform fingerprint-based approaches due to direct correspondence with SMILES generation, while combined constraints maintain diversity across all metrics while achieving optimization performance within 15% of unconstrained baselines. The framework is freely available at https://github.com/LCMD-epfl/NaviDiv, providing accessible tools for data-driven decisions about diversity-property trade-offs in automated molecular discovery.