Expansion of bond dissociation prediction with machine learning to medicinally and environmentally relevant chemical space
Shree Sowndarya S. V., Yeonjoon Kim, Seonah Kim, Peter C. St. John, Robert S. Paton
Abstract
Bond dissociation energetics underpin the thermodynamics of chemical transformations where bonds are broken or formed and can also be used to predict reaction rates and selectivities.
Topics & Concepts
Dissociation (chemistry)Chemical spaceBond-dissociation energyBondChemical bondEnergeticsComputational chemistryThermodynamicsChemistryBiochemical engineeringMaterials sciencePhysical chemistryOrganic chemistryPhysicsEngineeringDrug discoveryEconomicsFinanceBiochemistryComputational Drug Discovery MethodsMachine Learning in Materials ScienceCrystallography and molecular interactions