molecular-graph-neural-networks

Here are 7 public repositories matching this topic...

NSLab-CUK / MVCIB

Multi-View Conditional Information Bottleneck (MVCIB) is a novel architecture for pre-training Graph Neural Networks on 2D and 3D molecular structures and developed by NS Lab, CUK based on pure PyTorch backend.

graph graph-neural-networks graph-representation-learning molecular-property-prediction molecular-graph-learning graph-foundation-model pretrained-graph-model graph-information-bottleneck self-supervised-graph-learning molecular-graph-neural-networks

Updated
Python

NSLab-CUK / CaMol

Star

CaMol is a novel architecture for predicting molecular property in few-shot scenarios and developed by NS Lab, CUK based on pure PyTorch backend.

graph causal-inference few-shot-learning graph-neural-networks graph-representation-learning causal-learning molecular-property-prediction molecular-graph-learning molecular-graph-neural-networks few-shot-molecular-property-prediction fsmpp graph-causal-learning

Updated
Python

shahram-boshra / qm9_desc

Star

Molecular Descriptors QM9 GNN

python cheminformatics pytorch graph-convolutional-networks graph-neural-networks pytorch-geometric gnn rdkit-chem molecular-property-prediction chemical-informatics molecular-graph-neural-networks machine-deep-learning molecular-graph-descriptors

Updated
Python

shahram-boshra / ne_reg

Star

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

Updated
Python

shahram-boshra / ne_class

Star

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

Updated
Python

shahram-boshra / qm9_tpsa

Star

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
Python

bonimba87 / CompChemML

Star

Portfolio of mini-projects for upskilling in ML applied to Cheminformatics and Computational Chemistry

classification docking regression-models qsar free-energy-perturbation gnns structure-based-drug-design ligand-based-drug-design molecular-graph-neural-networks rnn-smiles vae-smiles

Updated
Jupyter Notebook

Improve this page

Add a description, image, and links to the molecular-graph-neural-networks topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the molecular-graph-neural-networks topic, visit your repo's landing page and select "manage topics."

Learn more

URL: https://github.com/topics/molecular-graph-neural-networks