Understanding the language of molecules: predicting pure component parameters for the PC-SAFT equation of state from SMILES
Benedikt Winter, Philipp Rehner, Timm Esper, Johannes Schilling, André Bardow
Abstract
The SPT-PC-SAFT model predicts PC-SAFT parameters from the SMILES code of a molecule. High accuracy is achieved by training the parameters of the transformer model directly on experimental vapor pressure and density data.
Topics & Concepts
Component (thermodynamics)Equation of stateState (computer science)ThermodynamicsStatistical physicsChemistryComputer sciencePhysicsAlgorithmPhase Equilibria and ThermodynamicsChemical Thermodynamics and Molecular StructureProcess Optimization and Integration