arXiv Machine Learning

Symmetry-aware super-resolution of crystal orientation maps via invariant latent-space learning

arXiv:2609. 10898v1 Announce Type: cross Abstract: Crystal-orientation maps are physical fields defined only up to crystal symmetry; electron backscatter diffraction (EBSD) resolves them experimentally, but acquisition-time constraints limit spatial resolution.

arXiv Machine Learning
Sep 17

The parity gap in crystal tensor prediction

arXiv:2608.18714v2 Announce Type: replace-cross Abstract: Crystal symmetry dictates whether a physical response tensor must vanish, establishing a direct test for machine learning predictions indepen...

By Can Polat, Mustafa Kurban, Erchin Serpedin, Hasan Kurban
arXiv Computer Vision
4d ago

Cross-Modality Structural Guidance in 3D Latent Diffusion for Robust FLAIR Super-Resolution

The paper introduces MR‑DiffuSR, a 3‑D latent diffusion framework that uses high‑resolution T1w structural priors to guide super‑resolution of thick‑slice FLAIR MRI scans. By applying cross‑modality structural swin attention and a mixed‑scale degradation strategy, the method avoids hallucinations and remains robust across varying slice thicknesses. On ADNI datasets, MR‑DiffuSR outperforms CNN and 2‑D diffusion baselines, achieving high PSNR, SSIM, and low LPIPS, and maintains strong white‑matter hyperintensity segmentation performance even at 7 mm equivalent slice thickness.

By Haoyu Lan, Jiazhen Zhang, John Onofrey, Bino Varghese, Nasim Sheikh-Bahaei, Arthur W. Toga, Jeiran Choupan
arXiv AI
Jul 28

AutoMat: Enabling Automated Crystal Structure Reconstruction from Microscopy via Agentic Tool Use

arXiv:2505. 12650v2 Announce Type: replace-cross Abstract: Reconstructing atomistic crystal structures from a single noisy STEM projection is an ill-posed inverse problem: multiple lattices can explain similar contrast, and purely feed-forward models cannot verify physical validity.

By Yaotian Yang, Yiwen Tang, Yizhe Chen, Xiao Chen, Jiangjie Qiu, Hao Xiong, Haoyu Yin, Zhiyao Luo, Yifei Zhang, Sijia Tao, Wentao Li, Qinghua Zhang, Yuqiang Li, Wanli Ouyang, Bin Zhao, Xiaonan Wang, Fei Wei
arXiv Machine Learning
Jul 15

SinAE: A Single-Architecture Flow-Matching Autoencoder for Cross-Domain Atomic Systems

arXiv:2607. 12380v1 Announce Type: new Abstract: Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across domains, each with its Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across domains, each with its own graph, equivariant, or frame-based architecture.

By Yuxuan Ren, Fan Yang, Jianhua Yao, Yatao Bian
arXiv Machine Learning
Jul 10

MatBind: A Shared Embedding Space for Multimodal Materials Characterization

arXiv:2607. 08470v1 Announce Type: new Abstract: Fully characterizing a crystalline material requires integrating heterogeneous data sources -- atomic structures, diffraction patterns, electronic density of states, and natural language -- each of which captures a different facet of the same physical object.

By Le Yang (Institute for Advanced Simulations), Anoop K. Chandran (J\"ulich Supercomputing Centre, Forschungszentrum J\"ulich), Jona \"Ostreicher (Institute of Nanotechnology, Karlsruhe Institute of Technology), Evgenii Sovetkin (J\"ulich Supercomputing Centre, Forschungszentrum J\"ulich), Adrian Mirza (Helmholtz-Zentrum Berlin f\"ur Materialien und Energie, Helmholtz Institute for Polymers in Energy Applications Jena), Sebastien Bompas (Institute for Advanced Simulations), Bashir Kazimi (Institute for Advanced Simulations), Pascal Friederich (Institute of Nanotechnology, Karlsruhe Institute of Technology), Stefan Kesselheim (J\"ulich Supercomputing Centre, Forschungszentrum J\"ulich, 1. Physikalisches Institut, University of Cologne), Kevin Maik Jablonka (Helmholtz Institute for Polymers in Energy Applications Jena, Center for Energy and Environmental Chemistry Jena, Friedrich Schiller University Jena), Stefan Sandfeld (Institute for Advanced Simulations, Faculty 5 - Georesources and Materials Engineering, RWTH Aachen University)