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Sponsored AI AM CLAUDE, A Beginner's Guide: Learn the basics of working with AI AI AM CLAUDE, A Beginner's Guide: Learn the basics of working with AI

Author

Roman Zubatyuk

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Open access Oct 2026

AIMNet2-rxn: A machine-learned potential for generalized reaction modeling on a millions-of-pathways scale

Mechanistic modeling of chemical transformations offers a compelling basis for understanding reactivity and allows for prediction of reaction outcomes before attempting experiments. Despite progress in machine-learned interatomic potentials (MLIPs), we demonstrate that available models lack the accuracy for diverse rea...

Dylan M. Anstine, Qi-Yuan Zhao, Roman Zubatyuk et al. · 13 citations · ⚡1
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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