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
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
The paper introduces EMolStudio, a density‑matrix‑centered AI platform that predicts and analyzes electronic structure for electrolyte molecules in lithium batteries. It integrates molecular functionalization, explicit Li⁺ first‑shell assembly, density‑matrix prediction, and electronic‑structure parsing, enabling systematic study of 163,655 functionalized molecules and 22,500 first‑shell clusters across four lithium salts. The analysis reveals that functional groups and anion identity distinctly influence frontier orbital energies, electrostatic potential, and Li⁺‑donor contacts, with LiTDI anchoring the highest occupied orbital on the anion.
By Mingkang Liu, Huize Yu, Lei Shen
arXiv:2607. 02212v1 Announce Type: cross Abstract: Aqueous solubility is a key property in early-stage drug discovery, but most predictive models merge physicochemical descriptors and molecular graph information into a single representation, obscuring whether a prediction is driven by global chemistry, molecular structure, or both.
By Sampreeti Bhattacharya, Arkaprava Roy
arXiv:2609.37384v1 Announce Type: new
Abstract: Molecular representation learning is central to computer-aided drug discovery. Molecular graphs, SMILES strings, and 3D conformations provide complemen...
By Linqing Mo, Jiayu Zhou, Bin Chen
arXiv:2606. 24983v1 Announce Type: cross Abstract: Implicit solvent machine learning potentials (MLPs) offer a powerful route to bridging the gap between accuracy and efficiency in molecular simulations.
By Linying Zhang, Julija Zavadlav