INFO5000 course project: predicting band gaps of 2D materials with ALIGNN graph neural networks and baseline machine-learning models.
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Apr 28, 2026 - Python
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jarvis-dft
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Bond Order Scaling Law: 100% accurate molecular vs crystalline prediction for binary compounds. Cascade classifier L4→L5→L6 covering 76K JARVIS-DFT materials. No DFT required.
chemistry crystal-structure materials-science periodic-table cascade-classifier interpretable-ml dimensionality molecular-prediction scaling-law oxidation-state binary-compounds jarvis-dft bond-order staircase-method
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Apr 13, 2026 - Python
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