Capturing molecular interactions in graph neural networks: a case study in multi-component phase equilibrium

• Federated learning from molecules to processes: A perspective

  2026 Process Safety and Environmental Protection article Computer Science Privacy-Preserving Technologies in Data Open access

  0

  citations
• Clapeyron neural networks for single-species vapor–liquid equilibria

  2026 Computers & Chemical Engineering article Materials Science Machine Learning in Materials Science Open access

  0

  citations
• Molecular machine learning in chemical process design

  2026 Current Opinion in Chemical Engineering review Materials Science Machine Learning in Materials Science Open access

  5

  citations
• Optimal experimental design for guaranteed parameter estimation with rigorous formulation of the embedded liquid-liquid equilibrium

  2026 Chemical Engineering Science article Decision Sciences Optimal Experimental Design Methods Open access

  0

  citations
• Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models

  2025 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access

  11

  citations
• Multi-fidelity graph neural networks for predicting toluene/water partition coefficients

  2025 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  8

  citations
• Multi-fidelity graph neural networks for predicting toluene/water partition coefficients

  2025 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• Predicting the temperature-dependent CMC of surfactant mixtures with graph neural networks

  2025 Computers & Chemical Engineering article Chemistry Surfactants and Colloidal Systems Open access

  12

  citations
• ML-SAFT: A machine learning framework for PCP-SAFT parameter prediction

  2024 Chemical Engineering Journal article Engineering Phase Equilibria and Thermodynamics Open access

  33

  citations
• Thermodynamics-consistent graph neural networks

  2024 Chemical Science article Engineering Phase Equilibria and Thermodynamics Open access

  38

  citations
• Gibbs-Duhem-Informed Neural Networks for Binary Activity Coefficient Prediction

  2023 arXiv (Cornell University) preprint Engineering Phase Equilibria and Thermodynamics Open access

  1

  citations
• ML-SAFT: A machine learning framework for PCP-SAFT parameter prediction

  2023 ChemRxiv preprint Engineering Phase Equilibria and Thermodynamics Open access

  6

  citations
• Gibbs–Duhem-informed neural networks for binary activity coefficient prediction

  2023 Digital Discovery article Engineering Phase Equilibria and Thermodynamics Open access

  60

  citations

13 results

• Graph neural networks for temperature-dependent activity coefficient prediction of solutes in ionic liquids

  2023 Computers & Chemical Engineering article Chemical Engineering Ionic liquids properties and applications Open access

  86

  citations

1 result