arXiv:2609.39340v1 Announce Type: new
Abstract: Electrolyte formulation design requires balancing multiple physicochemical properties, yet existing models often focus on a limited subset. Learning ea...
By Jiaxin Yu, Shuo Wang, Peng Wang, Yongcai Wang, Deying Li
The paper presents a hierarchical deep‑learning framework that integrates compositional, structural, and transport models to screen solid‑state electrolytes. Four modules—L‑G‑DCNN, DenseGNN, MatterSim, and DeePMD—coordinate to evaluate thermodynamics, multi‑property performance, and kinetic transport, outperforming existing methods. Applied to over 30 million candidates, the workflow identifies 97 high‑performance materials, mainly halides, and links Li⁺ jump‑network connectivity to ionic conductivity while highlighting limits for oxide electrolytes.
By Hongwei Du, Dingyang Lv, Baole Wei, Yongheng Li, Feng Yu, Ziheng Lu, Siqi Shi, Hong Wang
arXiv:2606. 28220v1 Announce Type: new Abstract: Physics-informed neural networks (PINNs) have emerged as a powerful tool for solving nonlinear partial differential equations (PDEs), including battery electrochemical models.
By Gift Modekwe, Qiugang Lu
arXiv:2607. 25597v1 Announce Type: new Abstract: The reactivity of lithium-metal electrolytes arises from the interplay of molecular functional groups, Li$^+$ solvation, and salt-anion participation.
By Mingkang Liu, Huize Yu, Yanbin Gao, Nan Yao, Xiang Chen, Lei Shen
arXiv:2606. 15001v1 Announce Type: cross Abstract: Foundation machine learning interatomic potentials (MLIPs) have enabled atomistic simulations across broad regions of chemical and materials space, but many remain computationally expensive and lack explicit electrostatics, limiting their use for systems governed by long-range interactions and electrical response.
By Xiaoyu Wang, Bingqing Cheng
arXiv:2606. 18691v1 Announce Type: new Abstract: Pre-trained materials foundation models, or machine learning interatomic potentials, leverage general physicochemical knowledge to effectively approximate potential energy surfaces.
By Youngwoo Cho, Seunghoon Yi, Wooil Yang, Sungmo Kang, Young-woo Son, Jaegul Choo, Joonseok Lee, Soo Kyung Kim, Hongkee Yoon