Table 1 Downstream prediction results conducted on eight binary classification datasets sourced from MoleculeNet. The mark ’-’ represents the randomly initialized method. The best overall results are highlighted in bold text

-

68.67

73.09

77.89

63.40

59.03

68.97

70.94

77.28

AttrMask

67.79

75.00

80.28

63.57

58.05

75.44

73.76

75.44

ContextPred

63.13

74.29

78.75

61.58

60.26

80.34

71.36

70.67

InfoGraph

64.84

76.24

77.64

62.68

59.15

76.51

71.97

70.20

MolCLR

67.79

75.55

71.14

64.58

58.66

84.22

72.76

75.88

GraphMVP

68.11

77.06

80.48

65.11

60.64

84.46

74.38

77.74

MoleculeSTM

69.98

76.91

80.77

65.06

60.96

92.53

73.40

76.93

GEM

72.40

78.10

85.60

69.20

67.20

90.10

81.70

80.60

Grover

68.00

76.30

79.50

63.40

60.70

76.90

75.80

77.80

3DToMolo

72.50

77.16

85.53

67.11

67.88

93.18

77.65

80.66