All Articles

AI-driven design of fluorine-free polymers for sustainable and high-performance anion exchange membranes

A new simple and efficient molecular descriptor for the fast and accurate prediction of log P

Superior single-atom and single-cluster catalysts towards electrocatalytic nitrogen reduction reactions: a theoretical perspective

Predicting stacking fault energy in austenitic stainless steels via physical metallurgy-based machine learning approaches

Discovering polyimides and their composites with targeted mechanical properties through explainable machine learning

Large language models enabled intelligent microstructure optimization and defects classification of welded titanium alloys

Machine learning enhanced characterization and optimization of photonic cured MAPbI₃ for efficient perovskite solar cells

Transformative strategies in photocatalyst design: merging computational methods and deep learning

Efficient prediction of potential energy surface and physical properties with Kolmogorov-Arnold Networks

N-heterocyclic carbene coordinated single atom catalysts on C₂N for enhanced nitrogen reduction

Exploring phase transitions in CdSe: a machine learning and swarm intelligence approach

Identifying determinants of γ' phase coarsening behavior in Co/CoNi-based superalloys with explainable artificial intelligence (XAI)

Prediction of temperature-dependent yield strength of refractory high entropy alloy based on stacking integrated framework

An integrated design of novel RAFM steels with targeted microstructures and tensile properties using machine learning and CALPHAD

A survey of energies from pure metals to multi-principal element alloys

Knowledge assisted machine learning to clarify pore influence on fatigue life of forging/additive hybrid manufactured Ti-17 alloy

Simple formula learned via machine learning for creep rupture life prediction of high-temperature titanium alloys

Multi-model integration accelerates Al-Zn-Mg-Cu alloy screening