Author

Keith T. Butler

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Open access Sep 2026

Interpretable substructure-based screening of multi-property polymer dielectrics with prompt-ready rules for rational design

High-performance polymer dielectrics remain difficult to discover because transparent connections between molecular substructures and macroscopic properties are lacking. Existing machine-learning approaches often rely on black-box representations that obscure the chemical origins of thermal and electrical behavior. H...

Wei-Hao Wang, Ha-Oou Ruan, Keith T. Butler et al. · npj Computational Materials · 0 citations

Open access Aug 2026

A multi-scale mixture of experts model for cross-size structural prediction of Cu nanoparticles

Predicting structures and energetics of metallic nanoparticles across wide size ranges remains challenging because the balance of interaction scales changes rapidly with system size. We introduce a multi-scale Mixture-of-Experts (MoE) architecture for Cu clusters and nanoparticles that explicitly separates short-, me...

Yunyu Zhang, Keith T. Butler, C. R. A. Catlow · npj Computational Materials · 0 citations

Preprint Aug 2026

Building atomistic models of heterointerfaces with optimal transport

Heterogeneous interfaces underpin technologies from microelectronics to energy conversion and storage, but their configurational complexity precludes exhaustive first-principles screening of interface registries. Although data-driven approaches can alleviate this burden, they remain limited by sparse interface datasets...

Yuxuan Tang, Keith T. Butler · 0 citations