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Xiao-Yu Wang

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#artificial intelligence Preprint Sep 2026

The convergent laboratory: when AI reasoning, autonomous experiments, high performance and quantum computing reshape chemistry

As AI-driven reasoning, autonomous agentic frameworks, self-driving laboratories, and fault-tolerant quantum processors mature simultaneously, this Comment is offered as a reference at what it is believed is a tipping point of transformative advances and productive disruption in the chemical sciences.

E. Huerta, Xiao-Yu Wang, Geetika Gupta et al. · 0 citations
Preprint Aug 2026

DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion

DynaCrys, a generative model for crystals in which the space group co-evolves with Wyckoff occupations and elements through a coupled symbolic diffusion process, achieves best-in-class performance in symmetry-aware discovery of stable, unique, and novel crystals, both overall and under the additional requirement of non...

Zhuo-Tao Jin, Xiao-Yu Wang, Nicholas Brawand et al. · 1 citation

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