MoFlow: an invertible flow model for generating molecular graphs
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Mar 14, 2023 - Python
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molecular-graphs
Here are 17 public repositories matching this topic...
Triplet Graph Transformer
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Jun 11, 2024 - Python
A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SELFIES guided by modern retrosynthesis tools to increase synthetic accessibility of de-novo designed drugs.
reinforcement-learning deep-learning transformer generative-model rnn drug-discovery multi-objective-optimization smiles selfies molecular-graphs synthesizability gflownet
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Dec 11, 2022 - Python
BigSMARTS Query Language and Polymer Substructure Search
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Feb 25, 2024
Python implementation of the supervised graph prediction method proposed in http://arxiv.org/abs/2202.03813 for solving the metabolite identification problem.
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Mar 25, 2022 - Python
Deep Learning Ecotone Enthusiast
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Mar 24, 2025
GraphSPNs: Sum-Product Networks Benefit From Canonical Orderings
deep-learning graphs symmetry sum-product-networks molecule-generation molecular-graphs probabilistic-circuits tractable-queries tractable-inference permutation-invariance exchangeability
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Aug 12, 2024 - Python
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
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Apr 6, 2025 - Python
Molecular Graphs Edge-level Regression GNN
python pytorch graph-neural-networks pytorch-geometric gnn molecular-graphs edge-level-learning edge-level-regression edge-level-regressor molecular-graphs-neural-networks
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Mar 27, 2025 - Python
Molecular Graphs Graph_level Classification GNN
python machine-learning deep-learning pytorch pytorch-geometric gnn molecular-graphs graph-level-classification
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Apr 3, 2025 - Python
Molecular Graphs Node-level Regression GNN
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Mar 27, 2025 - Python
Molecular Graphs Graph_level Regression GNN
python pytorch graph-neural-networks gnn molecular-graphs graph-level-learning graph-level-regression graph-level-regressor ptorch-geometric
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Mar 26, 2025 - Python
Molecular Graphs Node/Edge-level Regression GNN
python machine-learning deep-learning cheminformatics pytorch rdkit graph-convolutional-networks graph-neural-networks pytorch-geometric gnn molecular-graphs molecular-property-prediction chemical-informatics node-regression molecular-graph-neural-networks edge-regression node-edge-regression rdkit-rdkit-chem
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Apr 3, 2025 - Python
Molecular Graphs Node/Edge-level Classification GNN
python machine-learning deep-learning cheminformatics pytorch rdkit edge-classification graph-convolutional-networks node-classification graph-neural-networks pytorch-geometric gnn molecular-graphs rdkit-chem molecular-property-prediction chemical-informatics molecular-graph-neural-networks node-edge-classification
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Apr 3, 2025 - Python
Molecular Graphs Node-level Classification GNN
python pytorch graph-neural-networks pytorch-geometric gnn molecular-graphs node-level-classification
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Apr 3, 2025 - Python
(Molecular Graphs Edge-level Classification GNN
python pytorch graph-neural-networks pytorch-geometric gnn molecular-graphs edge-level-classification molecular-graphs-neural-network
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Apr 3, 2025 - Python
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
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Apr 8, 2025 - Python
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