Machine Learning Modelling of Janus 2D III-VI van der Waals Heterostructures based on High-Throughput Computational Database

Synergistic Mechanism of MBenes’ Electronic Regulation and Solvation Effects on Li-CO₂ Electrochemistry

Machine Learning Prediction of CO Adsorption Properties on Metal@g-C3N4 Surfaces via Spectroscopic Descriptors

d-orbital-like localized p state in single-atomic catalysts

Organic-inorganic Coupling in Layered Halide Perovskite

Mechanism of Anisotropic Crystallization and Phase Transitions under Van der Waals Squeezing

Impact of point defects on the thermal conductivity of GaN studied using machine-learned potentials

Exploring Long-Range Electrostatic Interactions in Piezoelectric KNbO3 via Deep Learning

Physics-Informed Deep Learning with Bayesian Optimization for Multi-Objective Design of Electromagnetic Parameters in Microwave Absorbers

Domain-wall-mediated Polarization Switching in Moiré Ferroelectrics

Towards Universal Material Property Prediction with Deep Learning and Single-Descriptor electronic Density

Ultra-low Contact Resistance in Two-dimensional Semiconductor Transistors Approaching the Quantum Limit

Adaptively-Generated Multivalent Active Sites Suppress Destructive Phase Transition in High-Nickel Layered Oxide Cathodes

Design of Two-Dimensional Group-III Chalcogenides for Energy Conversion Applications

Modulating Coupled Polyhedral Distortion in Li-Rich Cathodes for Synergistically Inhibiting Capacity and Voltage Decay

High-throughput computational screening of bilayer honeycomb for enhanced interlayer sliding ferroelectricity

Data-Driven Discovery of High-Performance Heterobilayer TMD Sliding Ferroelectrics

Solvation Layer Effects on Lithium Migration in Localized High-Concentration Electrolytes: Analyzing the Diverse Antisolvent Contributions

DBMLFF: Linear scaling machine learning force fields via electron density decomposition for molecular electrolytes

Knowledge and data dual-driven electrolyte design