Improved environmental chemistry property prediction of molecules with graph machine learning
Shang Zhu, Bichlien H. Nguyen, Yingce Xia, Kali Frost, Shufang Xie, Venkatasubramanian Viswanathan, Jake A. Smith
Abstract
Rapid prediction of environmental chemistry properties is critical for the green and sustainable development of the chemical industry and drug discovery.
Topics & Concepts
Property (philosophy)GraphMolecular graphMoleculeChemistryComputer scienceArtificial intelligenceMachine learningTheoretical computer scienceOrganic chemistryPhilosophyEpistemologyComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemistry and Chemical Engineering