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ReciNet model predicts crystalline properties using reciprocal space

Researchers have developed ReciNet, a novel deep learning architecture designed to predict crystalline properties. This model effectively captures both short-range and long-range atomic interactions by leveraging reciprocal space, a natural domain for periodic crystals. Experiments on multiple benchmarks show ReciNet achieves superior predictive accuracy for various crystal property prediction tasks. An extension using a mixture-of-experts approach further enhances computational efficiency and demonstrates positive transfer learning between correlated properties. AI

IMPACT Introduces a novel deep learning architecture for materials science, potentially accelerating discovery and design of new crystalline materials.

RANK_REASON The cluster contains a research paper detailing a new model architecture for a specific scientific task. [lever_c_demoted from research: ic=1 ai=1.0]

Read on arXiv cs.LG →

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COVERAGE [1]

  1. arXiv cs.LG TIER_1 English(EN) · Jianan Nie, Peiyao Xiao, Kaiyi Ji, Peng Gao ·

    ReciNet: Reciprocal Space-Aware Long-Range Modeling for Crystalline Property Prediction

    arXiv:2502.02748v4 Announce Type: replace Abstract: Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science. Unlike molecules, crystal structures exhibit infinite periodic arrangements of atoms, requiring methods capable …