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sparks-baird / mat_discover

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A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

python machine-learning pytorch materials-science materials-informatics numba bayesian-optimization wasserstein earth-movers-distance materials-screening materials-discoveries adaptive-design wasserstein-metric earth-mover-distance wasserstein-distance crabnet predict-materials-properties materials-discovery materials-project matdiscover
  • Updated Aug 20, 2024
  • Python

yunchimaxwelllo / Bandgap-Predictor

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Multimodal Deep Learning pipeline for crystalline bandgap prediction. Combines 1D X-Ray Diffraction (XRD) patterns with engineered tabular features (Magpie & CrystalNN) using a dual-branch PyTorch ResNet architecture. Features high-throughput data extraction via Materials Project API and automated structural featurization.

machine-learning deep-learning pytorch crystallography resnet crystal-structure feature-engineering materials-science materials-informatics x-ray-diffraction magpie multimodal-deep-learning materials-project bandgap-prediction
  • Updated Mar 12, 2026
  • Jupyter Notebook

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