Smart Reaction Templating: A Graph-Based Method for Automated Molecular Dynamics Input Generation - Konrad, Julian; Meißner, Robert (Journal of chemical information and modeling, 2025)
Keywords: Adaptive systems; Algorithms; Automation; Chemical reactions; Computational Chemistry; Condensation polymerization; Domains; Graph theory; Graphical representations; Isomorphism; Machine learning; Molecular dynamics; Molecular Dynamics Simulation; Quantum mechanics