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qm9-dataset

Here are 5 public repositories matching this topic...

HySonLab / EquiHGNN

Rotationally Equivariant Hypergraph Neural Networks (EquiHGNN)

density-functional-theory quantum-chemistry higher-order molecular-modeling graph-neural-networks hypergraph-neural-networks equivariant-representations molecular-property-prediction molecular-representation-learning equivariant-graph-neural-network qm9-dataset

Updated May 12, 2025
Python

JuliusPinsker / Molecular-GNN-Explorer

This project leverages a reproducible devcontainer environment, making it easy to set up and run on any machine with Docker and Visual Studio Code (or another compatible editor). By comparing three state-of-the-art GNN architectures (GCN, GAT, and GIN), the project provides insights into their relative performance in a regression task.

machine-learning deep-learning reproducible-research devcontainer model-comparison graph-neural-networks pytorch-geometric gnn molecular-engineering qm9-dataset

Updated Apr 4, 2025
Python

shahram-boshra / mlip_tensornet_qm9

TensorNet MLIP Training on QM9 Dataset

python pytorch pytorch-geometric mlips qm9-dataset

Updated Apr 24, 2025
Python

shahram-boshra / g_reg_qm9

Molecular Graphs QM9 Graph-level Regression GNN

python machine-learning deep-learning pytorch rdkit graph-convolutional-networks graph-neural-networks pytorch-geometric gnn molecular-graphs rdkit-chem molecular-property-prediction chemical-informatics graph-level-regression qm9-dataset

Updated Apr 11, 2025
Python

shahram-boshra / qm9_tpsa

TPSA-augmented QM9 GNN

python pytorch rdkit graph-convolutional-networks pytorch-geometric gnn molecular-graphs rdkit-chem chemical-informatics tpsa qm9-dataset molecular-graph-neural-networks machine-deep-learning

Updated Apr 11, 2025
Python

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