Binding Free Energies calculations. As shown in Appendix A, In order to maximize efficiency and minimize side effects, the binding of the drug to its target should be specific and stable. Consequently, the rapid and accurate prediction of the binding affinity between proteins and ligands is important for drug screening. We used the open-source deep leaning model to predict the affinity between generated molecules from our TRPV4-Gemma-3B and targets.