An atom-bond transformer-based message passing neural network for molecular property prediction.
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Mar 8, 2023 - Python
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mpnn
Here are 10 public repositories matching this topic...
Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction
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Jun 16, 2026 - Python
Official Implementation of Multi-Masked Aggregators for Graph Neural Networks in Pytorch and PyTorch Geometric
aggregator mask message-passing mma gcn geometric-deep-learning graph-attention-networks node-classification graphneuralnetwork pna mpnn graphrepresentationlearning multimaskaggregators principalneighborhoodaggregators graph-regression
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Mar 24, 2023 - Python
Graph Neural Network creation module, implemented in Tensorflow 2 with examples using the module and the iGNNition library for fast GNN prototyping.
tensorflow graphs quantum-chemistry graph-convolutional-networks gnn graph-neural-network quantum-chemistry-qm9 radio-resource-management scalable-radio-resource qm9 mpnn message-passing-neural-network
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Jun 17, 2021 - Python
This project implements mechanisms to mitigate over-squashing, improving GNN performance on tasks requiring deep Networks.
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Oct 20, 2026 - Python
Melty Molecule is a molecular property prediction system that leverages graph neural networks to predict melting points of chemical compounds. The model uses a hybrid architecture combining Principal Neighborhood Aggregation (PNA) and Graph Isomorphism Networks (GIN) with edge updates and virtual node connectivity.
graph-neural-networks streamlit torch-geometric mpnn message-passing-neural-network molecular-property-prediction graph-isomorphism-networks melting-point-prediction
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Jan 10, 2026 - Python
A message-passing neural network (MPNN) model for predicting molecular sigma-profiles from SMILES strings. The model supports two prediction modes: MSE model and Composite model.
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Aug 16, 2026 - Python
Seven graph neural networks (GCN, MPNN, DCNN, GIN, GAT, GraphSAGE, AttentiveFP) in PyTorch Geometric for molecular property prediction: ESOL solubility from SMILES, with train/predict CLI and tests.
deep-learning cheminformatics pytorch gin drug-discovery rdkit gcn dcnn graphsage graph-neural-networks moleculenet gat pytorch-geometric gnn esol solubility-prediction mpnn message-passing-neural-network molecular-property-prediction attentivefp
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Oct 18, 2026 - Python
A Message-passing neural network (MPNN) for molecular property prediction
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Sep 17, 2026 - Python
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