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arXiv 提交日期: 2026-03-25
📄 Abstract - ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densities

Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow, a flow-matching refinement model that transforms a charge-conditioned superposition of atomic densities into the corresponding DFT electron density on the native periodic real-space grid using a 3D U-Net velocity field. Trained on 9,502 charged Materials Project-derived calculations and evaluated on an external 1,671-structure benchmark spanning perovskites, charged defects, diamond defects, metal-organic frameworks, and organic crystals, ChargeFlow is not uniformly best on every in-distribution class but is strongest on problems dominated by nonlocal charge redistribution and charge-state extrapolation, improving deformation-density error from 3.62% to 3.21% and charge- response cosine similarity from 0.571 to 0.655 relative to a ResNet baseline. The predicted densities remain chemically useful under downstream analysis, yielding successful Bader partitioning on all 1,671 benchmark structures and high-fidelity electrostatic potentials, which positions flow matching as a practical density-refinement strategy for charged materials.

顶级标签: machine learning model training model evaluation
详细标签: flow matching electron density materials science 3d unet density refinement 或 搜索:

ChargeFlow:基于流匹配的电荷条件电子密度精炼模型 / ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densities


1️⃣ 一句话总结

这篇论文提出了一种名为ChargeFlow的AI模型,它能够快速、准确地预测带电材料中的电子分布,大幅降低了传统量子化学计算方法的成本,为大规模材料筛选和缺陷研究提供了高效工具。

源自 arXiv: 2603.23943