arXiv:2608. 06448v1 Announce Type: cross Abstract: Recovering a periodic 3D crystal structure from sparse, unindexed electron diffraction (ED) observations is a challenging generative inverse problem.
By Germain Poloudenny, Ya\"el Fr\'egier, Arnaud Demorti\`ere
arXiv:2604. 02270v2 Announce Type: replace-cross Abstract: Generative models for crystalline materials often rely on equivariant graph neural networks, which capture geometric structure well but are costly to train and slow to sample.
By Tin Had\v{z}i Veljkovi\'c, Joshua Rosenthal, Ivor Lon\v{c}ari\'c, Jan-Willem van de Meent
arXiv:2606. 00776v1 Announce Type: new Abstract: Fast and accurate prediction of crystal properties is a central challenge in new materials design.
By Shrimon Mukherjee, Kishalay Das, Partha Basuchowdhuri, Pawan Goyal, Niloy Ganguly
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:2607. 24818v1 Announce Type: cross Abstract: Accurate prediction of crystal properties remains a key challenge in computational materials science.
By Sanjay Chakraborty
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:2608.30782v1 Announce Type: new
Abstract: Real-world image super-resolution (Real-ISR) aims to preserve structures supported by the degraded observation while reconstructing perceptually realis...
By Bingtian Qiao, Yue Shi, Yong Guo, Wenjun Zhang, Jiezhang Cao
arXiv:2606. 04108v1 Announce Type: cross Abstract: Single-view 3D generative models have achieved impressive visual quality, yet they are not designed to satisfy structural or functional requirements, and in practice, often fall short.
By Guangda Ji, Qimin Chen, Qinchan Li, Mingrui Zhao, Kai Wang, Hao Zhang
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: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:2609.14348v1 Announce Type: cross
Abstract: Heterogeneous interfaces dictate the performance and degradation of functional materials, making it essential to link local structural variations wit...
By Haoran Zhang, Zian Mao, Shufen Chu, Xiaoya He, Yuyan Guan, Antong Yang, Mingze Li, Xiaoqin Zeng, Yujun Xie
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)