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Papers Benchmarks Datasets Tasks

PubChem dataset and benchmarks – Page 2 · SOTA2 Research

Research Datasets

PubChem

Benchmarks

Task NameDataset NameSOTA MethodSort

Task NameDataset NameSOTA ResultTrendResults

Graph Reconstruction

PubChem32

0.14Edit Distance

4

Graph Reconstruction

PubChem16

0.05Edit Distance

4

Regression on molecular properties

PubChem32

0.294Dipole Moment MSE

3

Regression on molecular properties

PubChem 16

0.322Dipole Moment MSE

3

Molecule-to-Caption Translation

PubChem

0.414BLEU-2

3

PubChem

76.32BLEU

3

CCSD solver convergence

PubChem (out-of-distribution)

6.3Average Convergence Cycles

2

Density matrix estimation

PubChem

0.36Frobenius Norm Error

2

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Popular tasks

High-throughput screening Column Type Annotation Graph Reconstruction Regression on molecular properties Energy and force prediction

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