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Table 1 The labeled compound toxicity datasets for 12 toxicological endpoints and the unlabeled dataset

From: Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network

Endpoint Compounds(labeled) Training set Validation set Test set
NR-AhR 6549 5239 655 655
NR-AR-LBD 6758 5406 676 676
NR-AR 7265 5812 726 727
NR-Aromatase 5821 4656 582 583
NR-ER-LBD 6955 5564 695 696
NR-ER 6193 4954 619 620
NR-PPAR-gamma 6450 5160 645 645
SR-ARE 5832 4665 583 584
SR-ATAD5 7072 5657 707 708
SR-HSE 6467 5173 647 647
SR-MMP 5810 4648 581 581
SR-p53 6774 5419 677 678
Unlabeled data 50527