Fig. 8
From: Labeled dataset of X-ray protein ligand images in 3D point cloud and validated deep learning models
Confusion matrices with the test IoU evaluation of the four validated models: “LigandRegion”, “AtomCycles”, “AtomC347CA56” and “AtomSymbolGroups”. Results from the hold-out CV against 3,035 ligands from the k = 1 and k = 13 test subsets of the stratified training dataset. It contains the expected classes (true label) by row and the predicted classes (predicted label) by column. It was normalized by row. The SEM for individual predictions is provided below the overall by model, and the CI is provided between square brackets and below the overall by class (main diagonal). For model “AtomCycles”, the Cycle class is abbreviated in the deposited vocabulary as “C”. Similarly for model “AtomC347CA56”, the “C” in the classes names is an abbreviation for “Cycle”. The model’s classes are illustrated with ligand FUL from PDB (entry 4Z4T), the classes that appear in this structure have their column names colored accordingly, and the background class always receives the black color.
