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