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Surya R. Kalidindi

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#graph neural networks Open access Oct 2026

Spatial Statistics for Screening Molecular Structures

ABSTRACT The dominant paradigm in computational materials discovery relies on heavily parameterized deep architectures, including message‐passing graph and equivariant networks, that typically require large density functional theory (DFT)‐labeled training sets and produce nonconvex latent representations complicating i...

Pranoy Ray, Surya R. Kalidindi · Small · 0 citations