Higher order structures in chemistry: hypergaphs reshape the molecule and the reaction

Key Points

• The aim is to explore higher-order relationships in chemical systems through hypergraphs.
• Analyzed traditional graph-based models in chemistry
• Developed a framework utilizing hypergraphs
• Compared the performance of hypergraphs against standard graph representations.
• Hypergraphs effectively captured complex molecular interactions
• Showed improved accuracy in representing chemical reactions
• Demonstrated potential for advancing computational chemistry techniques.