Author

Naihua Miao

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Preprint Aug 2026

ALKEMIE Agent: an autonomous platform for computational materials design

ALKEMIE Agent is introduced, an agentic platform in which retrieval-augmented generation, a materials-computation knowledge base, registered skills, database-supported provenance, AI-assisted structure modeling, bounded task execution, tool-calling iteration, and error-diagnostic assistance are integrated within a traceable control loop.

Hongfu Huang, Yu-Zhe Li, Ao Xu et al. · 0 citations

Aug 2026

Machine Learning-Accelerated Prediction of Surface Energy in van der Waals Crystals.

This study developed an efficient framework integrating density functional theory with machine learning methods to predict surface energies in vdW crystals, by combining structural characteristics with elemental properties and found that the generative adversarial network achieved the best performance.

Shangbin Wu, Naihua Miao, Yu Shu et al. · Journal of Physical Chemistr... · 0 citations