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Molecule Property Prediction on MoleculeNet (scaffold split) Suite

80BBBP

MolXPT

Updated 3d ago

Evaluation Results

Method
MolXPT 2023.10	80	77.1	95.3	78.1	88.4	71.7	81.9	-	-
MolXPT 2023.05	80	77.1	95.3	78.1	88.4	71.7	81.9	-	-
BioT5 2023.10	77.7	77.9	95.4	81	89.4	73.2	82.4	-	-
SMA-1.6M 2024.02	75	-	-	78.9	84.3	-	-	-	-
KV-PLM 2023.10	74.6	72.7	-	74	-	61.5	-	-	-
KV-PLM 2023.05	74.6	72.7	-	74	-	61.5	-	-	-
ChemBERTa-2 MTR-5M 2024.02	74.2	-	-	-	73.4	-	-	-	-
ChemBERTa-2 MTR-10M 2024.02	73.3	-	-	-	78.3	-	-	-	-
Uni-Mol-20M 2024.02	72.9	-	-	80.8	85.7	-	-	-	-
ChemBERTa-2 MTR-77M 2024.02	72.8	-	-	-	79.9	-	-	-	-
GraphMVP 2023.10	72.4	75.9	79.1	77	81.2	63.9	74.9	-	-
GEM 2023.10	72.4	78.1	90.1	80.6	85.6	67.2	79	-	-
GraphMVP 2023.05	72.4	75.9	79.1	77	81.2	63.9	74.9	-	-
GEM 2023.05	72.4	78.1	90.1	80.6	85.6	67.2	79	-	-
Random Masking-1.6M 2024.02	72.3	-	-	76.5	79.8	-	-	-	-
MolCLR 2023.10	72.2	75	91.2	78.1	82.4	58.9	76.3	-	-
GTOT-Tuning 2022.03	71.5	78.6	77.9	81.1	85.3	63.3	76.16	66.6	85
MGSSL 2023.10	70.5	76.5	80.7	79.5	79.7	61.8	74.8	-	-
MoMu 2023.10	70.5	75.6	79.9	76.2	77.1	60.5	73.3	-	-
MGSSL 2023.05	70.5	76.5	80.7	79.5	79.7	61.8	74.8	-	-
MoMu 2023.05	70.5	75.6	79.9	76.2	77.1	60.5	73.3	-	-
G-Contextual 2023.10	70.3	75.2	59.9	75.9	79.2	58.4	69.8	-	-
G-Contextual 2023.05	70.3	75.2	59.9	75.9	79.2	58.4	69.8	-	-
SubGDiff 2024.05	70.2	77.2	88.2	77.6	82.1	62.2	74.85	65	77.3
ChemBERTa-2 MLM-5M 2024.02	70.1	-	-	-	79.3	-	-	-	-
MoleculeSDE(VP) 2024.05	70.1	77	82.6	77.3	81.4	60.8	73.73	64	76.6
GROVER 2023.10	70	74.3	81.2	62.5	82.6	64.8	72.6	-	-
GTOT-Tuning 2022.03	70	75.6	72	78.2	83.4	63.5	73.34	64	80
BSS 2022.03	70	78.3	73.7	79.9	84.2	62.8	74.16	65.8	78.6
GROVER 2023.05	70	74.3	81.2	62.5	82.6	64.8	72.6	-	-
StochNorm 2022.03	69.8	78.4	73.2	80.2	84.2	62.2	74.58	66.1	82.5
ChemBERTa-2 MLM-77M 2024.02	69.8	-	-	-	73.5	-	-	-	-
ChemBERTa-2 MLM-10M 2024.02	69.6	-	-	-	72.9	-	-	-	-
GROVER 2023.10	69.5	73.5	76.2	68.2	81	65.4	72.3	-	-
GROVER 2023.05	69.5	73.5	76.2	68.2	81	65.4	72.3	-	-
No Pretrain 2024.02	69.4	-	-	73	76.3	-	-	-	-
GraphMVP 2024.05	69.4	76.2	86.5	76.2	79.8	60.5	73.66	64.5	76.2
StochNorm 2022.03	69.3	74.9	65.5	77.6	80.5	61	71.03	63.4	76
Fine-Tuning 2022.03	68.7	78.1	72.6	79.9	84.5	62.7	74.19	65.7	81.3
Feature (DELTA w/o ATT) 2022.03	68.6	77.9	72.7	75.7	78.4	63	73.45	65.7	85.6
L2_SP 2022.03	68.5	78.7	71.8	77.5	84.5	63.8	74.44	65.7	85
DELTA 2022.03	68.4	77.9	72.7	75.6	79	62.9	73.5	65.6	85.9
3D InfoMax 2024.05	68.3	76.1	79.9	75.9	79.7	60.6	72.47	64.8	74.4
MoleculeSDE(VE) 2024.05	68.3	76.9	80.8	77	79.9	60.2	73.15	64.7	76.8
L2_SP 2022.03	68.2	73.6	68.1	75.7	82.2	61.1	70.25	62.4	76.7
BSS 2022.03	68.1	75.9	70.9	77.6	82.4	60.9	72.21	63.9	78
random init 2024.05	68.1	75.3	83.7	75.2	76.7	57	71.6	62.1	74.6
Fine-Tuning 2022.03	68	75.7	65.9	77.3	79.6	60.9	70.85	63.9	75.8
DELTA 2022.03	67.8	75.2	73.4	77.5	81.8	62.2	72.68	63.3	80.2
InfoGraph 2024.05	67.5	73.2	76.5	75.1	77.8	59.9	70.96	63.7	74.1
MolCLR 2024.05	66.6	73	86.1	76.2	71.5	57.5	70.79	62.9	72.5
G-Motif 2023.10	66.4	73.2	77.8	73.8	73.4	60.6	70.9	-	-
G-Motif 2023.05	66.4	73.2	77.8	73.8	73.4	60.6	70.9	-	-
Galactica 2023.10	66.1	68.9	82.6	74.5	61.7	63.2	69.5	-	-
Galactica 2023.05	66.1	68.9	82.6	74.5	61.7	63.2	69.5	-	-
ContextPred 2024.05	65.7	74.2	77.2	77.1	76	62.2	71.28	62.5	75.3
AttrMask 2024.05	65	74.8	87.7	76.8	79.7	61.2	72.68	62.9	73.4
Feature (DELTA w/o ATT) 2022.03	61.4	71.1	64	74	76.3	62.4	68.64	61.5	78.4