Publications of Edgar Ivan Sanchez Medina

Sanchez Medina, E. I.; Sundmacher, K.: Graph neural networks embedded into Margules model for vapor–liquid equilibria prediction. Fluid Phase Equilibria 599, 114520 (2026)

Peterson, L.; Forootani, A.; Sanchez Medina, E. I.; Gosea, I. V.; Sundmacher, K.; Benner, P.: Towards Digital Twins for Power-to-X Processes: Comparing Surrogate Models for a Catalytic CO2 Methanation Reactor. IEEE Transactions on Automation Science and Engineering (2025)

König-Mattern, L.; Sanchez Medina, E. I.; Komarova, A. O.; Linke, S.; Rihko-Struckmann, L.; Luterbacher, J. S.; Sundmacher, K.: Machine learning-supported solvent design for lignin-first biorefineries and lignin upgrading. Chemical Engineering Journal 495, 153524 (2024)

Sanchez Medina, E. I.; Kunchapu, S.; Sundmacher, K.: Gibbs–Helmholtz Graph Neural Network for the Prediction of Activity Coefficients of Polymer Solutions at Infinite Dilution. The Journal of Physical Chemistry A 127, pp. 9863 - 9873 (2023)

Sanchez Medina, E. I.; Linke, S.; Stoll, M.; Sundmacher, K.: Gibbs–Helmholtz graph neural network: capturing the temperature dependency of activity coefficients at infinite dilution. Digital Discovery 2 (3), pp. 781 - 798 (2023)

Sanchez Medina, E. I.; Linke, S.; Stoll, M.; Sundmacher, K.: Graph neural networks for the prediction of infinite dilution activity coefficients. Digital Discovery 1 (3), pp. 216 - 225 (2022)

McBride, K.; Sanchez Medina, E. I.; Sundmacher, K.: Hybrid Semi‐parametric Modeling in Separation Processes: A Review. Chemie Ingenieur Technik 92 (7), pp. 842-855 - 855 (2020)

Kay, S.; Sanchez Medina, E. I.; Sundmacher, K.; Zhang, D.: A symbolic regression based methodology for the construction of interpretable and predictive thermodynamic models. In: 34th European Symposium on Computer Aided Process Engineering / 15th International Symposium on Process Systems Engineering, pp. 2701 - 2706 (Eds. Manenti, F.; Reklaitis, G. V.). 34th European Symposium on Computer Aided Process Engineering / 15th International Symposium on Process Systems Engineering, Florence, Italy, June 02, 2024 - June 06, 2024. Elsevier, Amsterdam/Netherlands (2024)

Sanchez Medina, E. I.; Sundmacher, K.: Solvent pre-selection for extractive distillation using Gibbs-Helmholtz Graph Neural Networks. In: 33rd European Symposium on Computer Aided Process Engineering, Vol. 52, pp. 2037 - 2042 (Eds. Kokossis, A.; Georgiadis, M.C.; Pistikopoulos, E.). 33rd European Symposium on Computer Aided Process Engineering, Athen, Greece, June 18, 2023 - June 21, 2023. Elsevier, Amsterdam/Netherlands (2023)

Sanchez Medina, E. I.; Linke, S.; Sundmacher, K.: Prediction of Bioconcentration Factors (BCF) using Graph Neural Networks. In: 31st European Symposium on Computer Aided Process Engineering, pp. 991 - 997 (Eds. Türkay, M.; Gani, R.). 31st European Symposium on Computer Aided Process Engineering, Istanbul, Turkey/virtual, June 06, 2021 - June 09, 2021. Elsevier, Amsterdam, Netherlands (2021)

Sanchez Medina, E. I.; Vallejo, D. R.; Chachuat, B.; Sundmacher, K.; Petsagkourakis, P.; del Rio-Chanona, E.A.: Acyclic modular flowsheet optimization using multiple trust regions and Gaussian process regression. In: 31st European Symposium on Computer Aided Process Engineering, pp. 1117 - 1123 (Eds. Türkay, M.; Gani, R.). 31st European Symposium on Computer Aided Process Engineering, Istanbul, Turkey/virtual, June 06, 2021 - June 09, 2021. Elsevier, Amsterdam, Netherlands (2021)

Peterson, L.; Forootani, A.; Sanchez Medina, E. I.; Gosea, I. V.; Benner, P.; Sundmacher, K.: Comparing Surrogate Models for Real-Time Dynamic Reactor Simulations. Digital Twins in Engineering 2025, Paris, France (accepted)

Kay, S.; Sanchez Medina, E. I.; Sundmacher, K.; Zhang, D.: A symbolic regression based methodology for the construction of interpretable and predictive thermodynamic models. ESCAPE-34, Florence, Italy (2024)

König-Mattern, L.; Sanchez Medina, E. I.; Komarova, A. O.; Linke, S.; Rihko-Struckmann, L.; Luterbacher, J. S.; Sundmacher, K.: PSEvolve: A graph-based solvent design framework. ESCAPE34 , Florence, Italy (2024)

Sanchez Medina, E. I.; Minor, A.-J.; Sundmacher, K.: A Comparison of the UNIFAC Model vs. Graph Neural Network-based Models for the Prediction of Binary Vapor-Liquid Equilibria. 33rd European Symposium on Applied Thermodynamics 2024, Edinburgh, UK (2024)

König-Mattern, L.; Sanchez Medina, E. I.; Komarova, A. O.; Linke, S.; Rihko-Struckmann, L.; Luterbacher, J.; Sundmacher, K.: Tailored solvent design for lignin dissolution using graph neural networks. ECCE 14 & ECAB 7: 14th European Congress of Chemical Engineering and 7th European Congress of Applied Biotechnology, Berlin, Germany (2023)

Sanchez Medina, E. I.; Ganzer, C.; Antonio , d. R. C.; Matar, O.; Sundmacher, K.: An introductory course of machine learning for chemical engineering students: a prototype. WCCE11 - 11th WORLD CONGRESS OF CHEMICAL ENGINEERING, Buenos Aires, Argentina (2023)

Sanchez Medina, E. I.; Kunchapu, S.; Sundmacher, K.: Predicting activity coefficients at infinite dilution of polymer solutions using Graph Neural Networks. WCCE11 - 11th WORLD CONGRESS OF CHEMICAL ENGINEERING, Buenos Aires, Argentina (2023)

Sanchez Medina, E. I.; Sundmacher, K.: Solvent pre-selection for extractive distillation using Gibbs-Helmholtz Graph Neural Networks. ESCAPE-33, Athens, Greece (2023)

Sanchez Medina, E. I.; Rodriguez-Vallejo, D. F.; del Rio-Chanona, E. A.; Sundmacher, K.; Petsagkourakis, P.: Multi-Objective Bayesian optimization of process flowsheets using trust regions and quality set metrics. 2021 AIChE Annual Meeting, Virtual (2021)