Table 2 Overall performance of our SCAGE and state-of-the-art methods on nine molecular property benchmarks with random scaffold split

Dataset

BACE⁶³

BBBP⁵⁸

ClinTox⁶¹

Tox21⁵⁹

ToxCast⁶²

SIDER⁶⁰

FreeSolv⁶⁴

ESOL⁶⁶

Lipophilicity⁶⁵

Size

1513

2039

1478

7831

8575

1427

642

1128

4200

Tasks

1

1

2

12

617

27

1

1

1

GROVER¹⁷

0.894(0.028)

0.940(0.019)

0.944(0.021)

0.831(0.025)

0.737(0.010)

0.658(0.023)

1.544(0.397)

0.831(0.120)

0.560(0.035)

GROVER-10M¹⁷

0.923(0.005)

0.940(0.004)

0.956(0.004)

0.840(0.002)

0.741(0.004)

0.691(0.009)

1.366(0.175)

0.730(0.026)

0.556(0.012)

MolCLR²⁴

0.828(0.007)

0.733(0.010)

0.898(0.027)

0.741(0.053)

0.659(0.021)

0.612(0.036)

2.301(0.247)

1.113(0.023)

0.789(0.009)

ImageMol²⁹

0.939(0.010)

0.952(0.002)

0.975(0.007)

0.847(0.003)

0.752(0.002)

0.708(0.010)

1.149(0.004)

0.690(0.690)

0.625(0.009)

GEM²⁶

0.925(0.010)

0.953(0.007)

0.977(0.019)

0.849(0.003)

0.742(0.004)

0.663(0.014)

-

-

-

KANO²⁵

0.931(0.021)

0.960(0.016)

0.944(0.003)

0.837(0.013)

0.732(0.016)

0.652(0.008)

1.142(0.258)

0.670(0.019)

0.566(0.007)

SCAGE (Ours)

0.959(0.010)

0.968(0.003)

0.993(0.001)

0.856(0.009)

0.753(0.011)

0.734(0.014)

0.802(0.033)

0.621(0.011)

0.534(0.006)