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Crystal Attention Graph Neural Network

technology1 mentionslast seen Nov 4, 2026

A neural network architecture trained to predict bonding descriptors for screening crystal structures.

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Crystal Attention Graph Neural Networkimplementsnormalized integrated crystal orbital bond index80% confidence1 source
Crystal Attention Graph Neural Networkimplementsnormalized negative integrated crystal orbital Hamilton populations80% confidence1 source

Crystal Attention Graph Neural Network

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Crystal Attention Graph Neural Networkimplementsnormalized integrated crystal orbital bond index

80% confidence1 supporting mentions

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preprintarXivDec 11, 2025Accelerating Discovery of Extreme Lattice Thermal Conductivity by Crystal Attention Graph Neural Network (CATGNN) Using Chemical Bonding Intuitive Descriptors
We train a Crystal Attention Graph Neural Network (CATGNN) to predict these descriptors