GEMCODE is a novel pipeline that combines deep generative models and evolutionary optimization for the automated design of co-crystals, aimed at enhancing tabletability for pharmaceutical applications. The system demonstrates effectiveness in exploring chemical spaces under realistic constraints and has successfully predicted new co-crystals that could accelerate drug development. Experimental studies validate its capabilities and potential use of language models in co-crystal generation is also discussed.
co-crystals ✓
+ generative-ai
drug-development ✓
optimization ✓
pharmaceutical ✓