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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

V. Sathyaseelan

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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. · 0 citations

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