Understanding the language of molecules: predicting pure component parameters for the PC-SAFT equation of state from SMILES

2025/01/01 by Benedikt Winter, Philipp Rehner, Timm Esper +2 · 1 voice · 1 citation
Chemistry · Engineering · #Chemical Thermodynamics and Molecular Structure #Phase Equilibria and Thermodynamics #Process Optimization and Integration

paper · pdf · doi:10.1039/d4dd00077c

openalex publication_date 2025/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

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.

Citations

• A New Equation of State for Carbon Dioxide Covering the Fluid Region from the Triple-Point Temperature to 1100 K at Pressures up to 800 MPa
• The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use
• SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery
• A Reference Equation of State for the Thermodynamic Properties of Nitrogen for Temperatures from 63.151 to 1000 K and Pressures to 2200 MPa

Cited by

• Federated Learning from Molecules to Processes: A Perspective

Discussions

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