Table 1 The PCCs and root mean square errors (in kcal/mol) of our PerSpect simplicial complex–based GBT models on the three test sets of PDBbind-2007, PDBbind-2013, and PDBbind-2016.

Three PerSpect-GBT models are considered. Their features are generated from the ES-IDM model, the ES-IEM model, and combined ES-IDM and ES-IEM models (ES-IDM + ES-IEM). The detailed information of the training sets and test sets can be found in Table 2. The detailed setting of GBT parameters can be found in Table 3.

ES-IDMES-IEMES-IDM + ES-
IEM
PDBbind-20070.829 (1.868)0.816 (1.941)0.836 (1.847)
PDBbind-20130.781 (2.005)0.786 (1.979)0.793 (1.956)
PDBbind-20160.830 (1.764)0.832 (1.757)0.840 (1.724)
Average0.813 (1.879)0.811 (1.892)0.823 (1.842)