Molecular screening for solid–solid phase transitions by machine learning
Daisuke Takagi, Kazuki Ishizaki, Toru Asahi, Takuya Taniguchi
Abstract
The solid–solid phase transition in molecular solids can be predicted by positive-unlabeled learning using molecular descriptors.
Topics & Concepts
Molecular solidPhase transitionPhase (matter)Solid surfaceSolid solutionMaterials scienceComputer scienceChemical physicsChemistryPhysicsThermodynamicsMoleculeOrganic chemistryMetallurgyMachine Learning in Materials ScienceComputational Drug Discovery MethodsCrystallography and molecular interactions