Author

B. Savoie

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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

Open access Sep 2026

Side-Chain Grafting Frequency Controls Trap Formation and Polaron Mobility in Organic Mixed Conductors

Organic mixed ionic–electronic conductors (OMIECs) are π-conjugated polymer–electrolyte composites that support coupled ionic and electronic transport, making them candidates for bioelectronics, electrochemical sensors, and energy storage devices. Despite growing interest in these materials, the joint influence of el...

Begum Yuksel, Dylan D. Fortney, B. Savoie · Macromolecules · 0 citations

Jul 2026

Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves.

The convergence of molecular dynamics simulations and machine-learned interatomic potentials (MLIPs) promises density functional theory (DFT) level accuracy at near-classical force-field computational costs. However, while the average fidelity to reference energies and forces approaches perfection, several failure mode...

Ericka Roy Miller, V. Sathyaseelan, Dylan M Gilley et al. · Journal of Chemical Theory a... · 0 citations