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-IDM ES-IEM ES-IDM + ES-IEM PDBbind-2007 0.829 (1.868) 0.816 (1.941) 0.836 (1.847) PDBbind-2013 0.781 (2.005) 0.786 (1.979) 0.793 (1.956) PDBbind-2016 0.830 (1.764) 0.832 (1.757) 0.840 (1.724) Average 0.813 (1.879) 0.811 (1.892) 0.823 (1.842)