REAGENT or RESOURCE	SOURCE	IDENTIFIER
Deposited data
BACE	MoleculeNet30	https://moleculenet.org/datasets-1
BBBP	MoleculeNet30	https://moleculenet.org/datasets-1
ClinTox	MoleculeNet30	https://moleculenet.org/datasets-1
SIDER	MoleculeNet30	https://moleculenet.org/datasets-1
Tox21	MoleculeNet30	https://moleculenet.org/datasets-1
HIV	MoleculeNet30	https://moleculenet.org/datasets-1
MUV	MoleculeNet30	https://moleculenet.org/datasets-1
ESOL	MoleculeNet30	https://moleculenet.org/datasets-1
FreeSolv	MoleculeNet30	https://moleculenet.org/datasets-1
Lipophilicity	MoleculeNet30	https://moleculenet.org/datasets-1
QM7	MoleculeNet30	https://moleculenet.org/datasets-1
QM8	MoleculeNet30	https://moleculenet.org/datasets-1
QM9	MoleculeNet30	https://moleculenet.org/datasets-1
DeepDDS	Wang et al.42	https://github.com/Sinwang404/DeepDDS/tree/master
Software and algorithms
D-MPNN	Yang et al.36	https://github.com/chemprop/chemprop
AttentiveFP	Xiong et al.37	https://github.com/OpenDrugAI/AttentiveFP
${\mathrm{N}-\text{Gram}}_{RF}$	Liu et al.38	https://github.com/chao1224/n_gram_graph
${\mathrm{N}-\text{Gram}}_{XGB}$	Liu et al.38	https://github.com/chao1224/n_gram_graph
PretrainGNN	Hu et al.39	http://snap.stanford.edu/gnn-pretrain
${\text{GROVE}}_{base}$	Rong et al.40	https://github.com/tencent-ailab/grover
${\text{GROVE}}_{large}$	Rong et al.40	https://github.com/tencent-ailab/grover
GEM	Fang et al.41	https://github.com/PaddlePaddle/PaddleHelix/tree/dev/apps/pretrained_compound/ChemRL/GEM
Mol-GDL	This paper	https://github.com/CS-BIO/Mol-GDL https://zenodo.org/record/8304176