Author

Qiang Wang

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Open access Sep 2026

Pareto Optimization of a Cobalt Carbide Catalyst for Syngas Conversion: Balancing Activity and Selectivity via Interpretable Active Learning

Cobalt carbide catalysts have attracted significant attention due to their high activity and light-hydrocarbon selectivity in the direct conversion of syngas, yet navigating their multidimensional parameter space typically relies on a trial-and-error screening process. In this work, an active-learning (AL)-assisted m...

Jia-Qing Lv, Jia-Yi Zhang, Xue Jia et al. · Industrial & Engineering... · 0 citations

Review Open access Aug 2026

AI-Driven Rational Design of Solid-State Electrolytes

This work critically discusses the synergy between first-principles density functional theory (DFT), molecular dynamics simulations, and advanced AI algorithms including supervised and unsupervised learning (SL, UL), graph neural networks (GNNs), and Machine Learning Interatomic Potentials (MLIP) that collectively enab...

Jia-Ying He, Zama Jan, He-Qin Guo et al. · AI for Materials · 0 citations