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)
arXiv:2607. 01286v1 Announce Type: new Abstract: Public lithium-ion battery datasets are increasingly used for state-of-health estimation, remaining-useful-life prediction, anomaly detection, electrochemical diagnostics, second-life analytics, and battery safety research.
By Sakthi Prabhu Gunasekar, Prasanna Kumar Rangarajan
arXiv:2607. 09762v1 Announce Type: new Abstract: Public battery aging datasets are a critical asset for advanced health management, but their practical use is often limited by inconsistent formats, unclear schemas, and metadata scattered across repositories and publications.
By Tianwen Zhu, Hao Wang, Yonggang Wen
arXiv:2606. 14003v1 Announce Type: cross Abstract: Determining the crystal structure of a material from its powder X-ray diffraction (PXRD) pattern is a central challenge in materials science.
By Nofit Segal, Mingda Li, Benjamin Kurt Miller, Rafael G\'omez-Bombarelli
arXiv:2607. 16864v1 Announce Type: new Abstract: Supercharging of lithium-ion batteries (LiBs) requires robust health monitoring to ensure durability, safety, and user confidence, particularly for emerging vehicle-to-grid applications with bidirectional energy flows.
By Wendi Guo, S{\o}ren Byg Vilsen, Daniel Ioan Stroe, Yaqi Li, Yicun Huang, Ashima Verma, Daniel Brandell
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:2608. 13305v1 Announce Type: cross Abstract: Estimating the distribution of relaxation times (DRT) fromelectrochemical impedance spectroscopy (EIS) is an ill-posed inverse problem that is highly sensitive to regularisation choices.
By \v{Z}an Gorenc, \v{Z}iga Gradi\v{s}ar, Felix M\"utter, Vanja Suboti\'c, Pavle Bo\v{s}koski
The paper presents a super‑resolution generative adversarial network (SRGAN) that boosts electron backscatter diffraction (EBSD) throughput for lithium‑ion battery electrode materials. Trained on LiNixMnyCozO2 cathode data, the SRGAN outperforms classical interpolation across 2×–12× upscaling, especially preserving small grains and realistic boundaries. A 5× upscaling yields a 25× speed‑up or larger field of view with acceptable errors in grain size and shape metrics.
By John Mangum, Andrew Glaws, Francois Usseglio-Viretta, Steven Spurgeon, Donal Finegan
arXiv:2509. 15908v3 Announce Type: replace-cross Abstract: Nanoporous materials hold promise for diverse sustainable applications, yet their vast chemical space poses challenges for efficient design.
By Zhenhao Zhou, Salman Bin Kashif, Jin-Hu Dou, Chris Wolverton, Kaihang Shi, Tao Deng, Zhenpeng Yao
arXiv:2607. 21660v1 Announce Type: cross Abstract: Artificial intelligence (AI) is accelerating materials prediction and design by enabling efficient exploration of chemical and structural spaces, with particular promise for novel materials discovery.
By Xianyuan Liu, Charles Anjah, Benjamin E. Jolly, Jonathon F. S. Markanday, Joshua Berry, Haolin Wang, Nicola A. Morley, Robert D. J. Oliver, Alexandra J. Ramadan, Delvin Ce Zhang, Katerina A. Christofidou, Haiping Lu
arXiv:2606. 16434v1 Announce Type: cross Abstract: Accurate state of health (SOH) estimation is a critical diagnostic service for lithium-ion battery management.
By Junting Wen, Dan Li, Qihao Quan, Xiwen Wang, Hang Yang, Zhaohong Meng, Zigui Jiang, Changlin Yang, Tianle Liu, Diego Mu\~noz-Carpintero, Jian Lou
arXiv:2606. 29667v1 Announce Type: cross Abstract: The materials science literature encodes decades of experimental knowledge in figures, yet this visual record remains locked away and inaccessible to AI at scale.
By Subham Ghosh, Shubham Tiwari, Mohammad Ibrahim, Abhishek Tewari