Emergence of polar skyrmions in 2D Janus CrInX3 (X=Se, Te) magnets

Stacking-Engineered Ferroelectricity, Topological Polarization and Multiferroic Order in Two-Dimensional Materials

Ferroelectricity with long ion displacements and ion conductors

Engineering Chern insulators in two-dimensional ferromagnets

Higher-order topological phase transitions and Hall effects in two-dimensional magnetic materials

Extra-Hole Threshold for HfO2 Ferroelectric Phase Stabilization and Complete Polarization-Switching Paths in Hafnium Oxide

Data- and Computation-Driven Design of Electrochemical Energy Storage Materials

Computational approaches for innovative sustainable materials for construction and clean environment

Multiscale AI-Augmented Simulation: Driving the Design and Breakthrough of Garnet-Type Solid-State Electrolytes

Representation Learning for Solid Solutions via Nested Graph Neural Networks

Artificial Intelligence Design of Lithium Battery Electrolytes

Ru Clusters Regulate Single-Atom Catalysts for Oxygen Evolution Reaction on Ni-Layered Double Hydroxides through the Electronic Dam Effect

Toward Ambient-Pressure Superconductivity in Hydrides

Structure and phonon dynamics of Cu/Ag-based low thermal conductivity materials by combining first-principles and neutron scattering

Theoretical Design of I₃-V-VI₄ Group Semiconductor Solar Cells Based on the Combination of First-Principles Calculations and Device Simulations

AI driven thermal barrier coating research: from intelligent design, intelligent manufacturing to intelligent evaluation

Integrated Computational Design of Lightweight Metals and Composites

Materials and Products Development through High-Throughput Intelligent R&D Platform

A New Paradigm for the Inverse Design of Functional Materials: A Case Study of Thermoelectric Materials

Artificially Intelligent Nanopores for High-Throughput DNA Sequencing

Intelligent Design and Multidimensional Optimization Strategies for Electrocatalyst Screening

Virtual Characterization via Knowledge-Enhanced Representation Learning: from Organic Conjugated Molecules to Devices

Multi-scale Simulation of Biomaterials: Challenge and Advances

Combining random structure searching and machine learning potentials for accelerated materials discovery

Language Model-Assisted Materials Design

Heterogeneous Polarization and Ion-Specific Adsorption at Nanoparticle Surfaces