Machine learning accelerates quantum mechanics predictions of molecular crystals
Yanqiang Han, Imran Ali, Zhilong Wang, Junfei Cai, Sicheng Wu, Jiequn Tang, Lin Zhang, Jiahao Ren, Rui Xiao, Qianqian Lu, Lei Hang, Hongyuan Luo, Jinjin Li
Topics & Concepts
PhysicsAtom (system on chip)Field (mathematics)Fragment (logic)MoleculeQM/MMCrystal structure predictionWork (physics)Statistical physicsQuantum mechanicsAlgorithmComputer scienceMathematicsPure mathematicsEmbedded systemMachine Learning in Materials ScienceComputational Drug Discovery MethodsCrystallography and molecular interactions