Fig. 3
From: Instruction multi-constraint molecular generation using a teacher-student large language model
A Docking reference for EP2 and EP4. B Molecules generated by TSMMG that can simultaneously bind to both EP2 and EP4 receptors. The input prompt is: “The molecule exhibits a high QED score, good synthetic accessibility. It can pass through the blood-brain barrier and binds to both Prostanoid EP2 and EP4 receptors.” During training, TSMMG has seen molecules that can individually bind to both EP2 and EP4 receptors, but it has not explicitly received molecules that simultaneously satisfy all the constraints in this prompt. Nevertheless, it still successfully generates the desired molecules