Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities
Idil Ismail, Raphael Chantreau Majerus, Scott Habershon
Abstract
electronic structure calculations, minimum-energy path refinements, and transition state searches. Using representative examples from homogeneous catalysis and interstellar chemistry, we highlight how these schemes increasingly act as "virtual reaction vessels" for interrogating mechanistic questions. Finally, we highlight where challenges remain, including issues of chemical accuracy and calculation speeds, as well as the inherent challenge of dealing with the vast size of accessible chemical reaction space.
Topics & Concepts
Computer scienceAdjacency matrixChemical spaceGraphTheoretical computer scienceGraph theoryMolecular graphAdjacency listComputational chemistryDrug discoveryChemistryAlgorithmMathematicsCombinatoricsBiochemistryMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics