molecular-graph-neural-networks

Here are 3 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 Nov 26, 2025
Python

NSLab-CUK / CaMol

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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 Feb 24, 2026
Python

bonimba87 / CompChemML

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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 Oct 27, 2025
Jupyter Notebook

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