Author

S. Iyengar

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Jul 2026

Graph-Theoretic Neural Network Fragmentation with Covariant Direct Molecular Force Learning: Enabling Coupled-Cluster Accuracy AIMD for Fluxional Systems

A robust, graph-theoretic molecular fragmentation framework integrated with machine learning to directly model post-Hartree-Fock nuclear forces at coupled cluster accuracy, laying the foundation for advanced, LLM-inspired transfer learning in modern chemical dynamics simulations.

Xiao Zhu, S. Iyengar · arXiv.org · 0 citations