Molecular Property Prediction - Groups

TUDataset

The TUDataset is a collection of benchmark datasets for learning with graphs. It contains 14 datasets, each with a different type of graph.

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Zinc12K

Zinc12K dataset is a subset of ZINC250k containing 12k molecules.

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Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule...

The 3DGCN model predicts molecular properties and biochemical activities based on 3D molecular graph.

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MoleculeNet

The MoleculeNet dataset is a collection of molecular property prediction tasks. It contains 17 datasets, each with a different type of molecular graph.

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QM9 Dataset

The dataset is used for testing the proposed TopNets architecture on molecular property prediction tasks.

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Geom, energy-annotated molecular conformations for property prediction and mo...

Geom, energy-annotated molecular conformations for property prediction and molecular generation.

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KPGT

The KPGT model is a knowledge-guided pre-training of graph transformer for molecular property prediction.

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PCQM4Mv2

The PCQM4Mv2 dataset provides a well-defined ML task of predicting the HOMO-LUMO gap of molecules given their 2D molecular graphs. Each molecule has two natural views. The 2D...

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8 datasets found