Predicting PC-SAFT pure-component parameters by machine learning using a molecular fingerprint as key input
Jonas Habicht, Christoph Brandenbusch, Gabriele Sadowski
Topics & Concepts
ChemistryComponent (thermodynamics)Key (lock)Fingerprint (computing)Artificial intelligenceThermodynamicsEcologyComputer sciencePhysicsBiologyComputational Drug Discovery MethodsMass Spectrometry Techniques and ApplicationsForce Microscopy Techniques and Applications