Journal Article Diels-Alder reaction Fukui function Mn‐PNP complex Research Support, Non-U.S. Gov't SHAP analysis active learning bond activation confinement cucurbit[7]uril dinitrile coupling energy decomposition analysis energy predictions graph neural networks host-guest interaction kinetic barrier li‐ion battery electrolytes microkinetic modeling noncovalent interaction octa acid cavitand partially covalent bond quantum tunneling rate acceleration selective binding superatom supramolecular chemistry thermodynamic spontaneity