Table 2 Prompts we used in order to test the tolerance of TSMMG to diverse inputs, [FG] refers to any functional group
From: Instruction multi-constraint molecular generation using a teacher-student large language model
DRD2/GSK3 | T0 | The molecule contains [FG]. It is active to DRD2. [D2D2/GSK3] |
T1 | I want a molecule that contains [FG] and can bind to [D2D2/GSK3] | |
T2 | Give me a molecule which contains [FG] and can bind to [D2D2/GSK3] | |
BBB | T0 | The molecule contains [FG]. It can pass through the blood-brain barrier |
T1 | I want a molecule that contains [FG] and can pass through the blood-brain barrier | |
T2 | Give me a molecule which contains [FG] and can pass through the blood-brain barrier | |
HIA | T0 | The molecule contains [FG]. It can be absorbed by human intestine |
T1 | I want a molecule that contains [FG] and can be absorbed by human intestine | |
T2 | Give me a molecule which contains [FG] and can be absorbed by human intestine |