用AI从复杂量子材料图像中精准提取电子散射模式。
Quasiparticle Interference Kernel Extraction with Variational Autoencoders via Latent Alignment
- 构建变分自编码器学习物理可实现的散射模式空间
- 两阶段框架提升在纠缠散射下的模式提取准确率
- 适用于真实实验数据,对未见模式有良好泛化能力
准粒子干涉(QPI)成像是研究量子材料电子结构的强大工具,但从中提取单散射体的干涉模式(即核函数)仍是根本性不适定逆问题,因多种不同核函数组合可产生几乎相同的观测图像,噪声或重叠进一步掩盖真实信号。现有方法依赖人工选取孤立单散射区域,难以应对实际复杂散射条件。本文提出首个基于AI的QPI核函数提取框架,建模物理可实现核函数空间并引导逆映射。采用两步学习策略:第一步训练变分自编码器学习散射核的紧凑隐空间;第二步使用专用编码器将观测图像的隐表示与预学习核对齐。该设计使模型能在复杂纠缠散射条件下稳健推断核函数。我们构建包含100个独特核函数的多样化、物理真实的QPI数据集,并与直接单步基线对比。实验表明,本方法显著提升提取准确率,改善对未见核函数的泛化能力。进一步应用于Ag和FeSe的真实QPI数据,在复杂散射条件下可靠提取出有意义的核函数。
原文摘要 · Abstract (English)
Quasiparticle interference (QPI) imaging is a powerful tool for probing electronic structures in quantum materials, but extracting the single-scatterer QPI pattern (i.e., the kernel) from a multi-scatterer image remains a fundamentally ill-posed inverse problem, because many different kernels can combine to produce almost the same observed image, and noise or overlaps further obscure the true signal. Existing solutions to this extraction problem rely on manually zooming into small local regions with isolated single-scatterers. This is infeasible for real cases where scattering conditions are too complex. In this work, we propose the first AI-based framework for QPI kernel extraction, which models the space of physically valid kernels and uses this knowledge to guide the inverse mapping. We introduce a two-step learning strategy that decouples kernel representation learning from observation-to-kernel inference. In the first step, we train a variational autoencoder to learn a compact latent space of scattering kernels. In the second step, we align the latent representation of QPI observations with those of the pre-learned kernels using a dedicated encoder. This design enables the model to infer kernels robustly under complex, entangled scattering conditions. We construct a diverse and physically realistic QPI dataset comprising 100 unique kernels and evaluate our method against a direct one-step baseline. Experimental results demonstrate that our approach achieves significantly higher extraction accuracy, improved generalization to unseen kernels. To further validate its effectiveness, we also apply the method to real QPI data from Ag and FeSe samples, where it reliably extracts meaningful kernels under complex scattering conditions.
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