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Papers Benchmarks Datasets Tasks

ZINC dataset and benchmarks – Page 2 · SOTA2 Research

Research Datasets

ZINC

Benchmarks

Task NameDataset NameSOTA MethodSort

Task NameDataset NameSOTA ResultTrendResults

ZINC 12K (test)

0.13MAE

15

Graph Property Prediction

ZINC v1 (test)

0.07MAE

15

Molecular property regression

ZINC12k (test)

0.064MAE

14

Single-Property Molecular Optimization (JNK3)

ZINC-250k 200 lead molecules

98.5Success Rate (SR)

14

Single-Property Molecular Optimization (DRD2)

ZINC-250k 200 lead molecules

96Success Rate (SR)

14

Single-Property Molecular Optimization (SA)

ZINC-250k 200 lead molecules

63.5Success Rate (SR)

14

Single-Property Molecular Optimization (plogP)

ZINC-250k 200 lead molecules

100Success Rate (SR)

14

Single-Property Molecular Optimization (QED)

ZINC 250k 200 lead molecules

91Success Rate (SR)

14

Molecular generation

ZINC

99.2Validity

14

Multi-Property Molecular Optimization (DRD2+QED+plogP)

ZINC 250k

15Success Rate (SR)

13

Multi-Property Molecular Optimization (DRD2+SA)

ZINC 250k

69.5SR

13

Multi-Property Molecular Optimization (QED+SA)

ZINC 250k

64.5Success Rate (SR)

13

Multi-Property Molecular Optimization (plogP+DRD2)

ZINC 250k

54SR (%)

13

Multi-Property Molecular Optimization (QED+plogP)

ZINC-250k

58Success Rate (SR)

13

Unconditional graph generation

ZINC 250k

100Validity

13

Graph Regression

ZINC 250K (test)

0.016MAE

13

Graph Explanation

ZINC250K HLM-CLint (test)

0.796Fidelity+

13

Graph Compression

ZINC

1.3Data Size (BPE)

13

Molecule Generation

ZINC 250k

98.56Validity (%)

12

Molecular Generation

ZINC 250K (train/test)

1Uniqueness

12

Molecular solubility prediction

ZINC-12K 10K/1K/1K split (test)

0.07MAE

11

Graph Regression

ZINC 10K (test)

0.079MAE

11

Graph property prediction

ZINC (test)

0.139MAE

10

Graph Regression

ZINC (Unseen Graph)

0.281MAE

10

Molecular property regression

ZINC full (test)

0.036MAE

10

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Popular tasks

Graph Regression Molecular Generation Molecule Generation Molecular Property Regression Molecule property optimization

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