Prediction energy of mols with MEGNet
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Dec 18, 2024 - Jupyter Notebook
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materialscience
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Computationally characterizing Metal-Organic Frameworks (MOFs) via graph sparsification with Inverse Link Prediction using GCNs
cheminformatics gcn sparsification computationalchemistry mofgalaxynet graphsparsification inverselinkprediction metalorganicframeworks materialscience porelimitingdiameter
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Jun 30, 2025 - Jupyter Notebook
Chemical-Family Domain Shift in Pretrained ALIGNN Data Efficiency for Oxide vs. Nitride Formation Energy Prediction
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Apr 24, 2026 - Python
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