About KG-TargetDiff.

[xzliu6]

Hello, I noticed KG-TargetDiff was mentioned in your Supplementary Information. The explanation in the article is “KG-TargetDiff denotes that we utilize an independently trained expert network to guide TargetDiff to generate molecules.” Here, does an independently trained expert network mean that the part of the KGDiff model related to the vina score is trained separately? Does utilize expert network to guide TargetDiff require retraining? Thank you very much.

[BL-Lac149597870]

Thank you very much for your interest and inquiry. Yes, the independently trained expert network within the KG-TargetDiff setup is specifically trained on the vina scores. Furthermore, utilizing this expert network to guide TargetDiff does not require retraining the TargetDiff model itself.