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physics.chem-ph2026
DynaMate2: runtime registration of expert-defined tools for agentic scientific workflow automation
Orlando A. Mendible-Barreto, Ajay Vallabh, Ubaldo M. Córdova-Figueroa +1
Agentic large-language-model systems can coordinate scientific tools, but many implementations remain difficult for domain scientists to extend without modifying the source orchest…
physics.chem-ph2024★ 2 cited
Considerations in the use of ML interaction potentials for free energy calculations
Orlando A. Mendible, Jonathan K. Whitmer, Yamil J. Colón
Machine learning force fields (MLFFs) promise to accurately describe the potential energy surface of molecules at the ab initio level of theory with improved computational efficien…