For the random forest (RF) To compare the GUTFW, we used two different machine learning algorithms. One was RF and the other was MPNN . For RF, the Caret package (ver. 6.0-79) and the random forest package (ver. 4.6-14) 43 in R (ver.3.4.4) were used, and the parameters were set as default. For MPNN, Python (ver. 3.7.10) was used in conjunction with Chemprop (version 1.3.1) library, and the parameters were set to default .