Author

Dylan M Anstine

2 papers indexed here

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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. · Science Advances · 13 citations · ⚡1

Aug 2026

Predicting Copolymerization Reactivity Ratios: Do We Need Better Models or Better Data?

Reactivity ratios are a key metric for understanding copolymer microstructure, yet they are challenging to predict a priori. Data-driven methods have recently been employed for the prediction of free radical copolymerization reactivity ratios, but model extrapolation remains modest with respect to accuracy. This has...

Caroline M. Coxwell, Dylan M Anstine, O. Isayev et al. · Macromolecules · 0 citations