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.
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Python
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MIT
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Last pushed
Mar 03, 2026
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