Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
Chenru Duan, Yuanqi Du, Haojun Jia, Heather J. Kulik
Topics & Concepts
Statistical physicsComputer scienceTransition state theoryQuantumReaction rateTransition stateEquivariant mapChemistryTheoretical physicsMathematicsPhysicsQuantum mechanicsReaction rate constantPure mathematicsOrganic chemistryCatalysisKineticsMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics