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charge density

2 papers

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Co-occurring keywords · papers mentioning both

density functional theory (2) kohn-sham equation (1) catalyst discovery (1) charge-density learning (1) catalyst modeling (1) combinatorial generalization (1) materials science (1) machine learning (1) transfer learning (1)

Papers

ECD: A Machine Learning Benchmark for Predicting Enhanced-Precision Electronic Charge Density in Crystalline Inorganic Materials ICLR 2025 Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach NeurIPS 2023