{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/gibbs-helmholtz-graph-neural-network","title":"Gibbs-Helmholtz Graph Neural Network: capturing the temperature dependency of activity coefficients at infinite dilution","arxiv_id":"2212.01199","date":"2022-12-02","proceeding":null,"authors":["Edgar Ivan Sanchez Medina","Steffen Linke","Martin Stoll","Kai Sundmacher"],"abstract":"The accurate prediction of physicochemical properties of chemical compounds in mixtures (such as the activity coefficient at infinite dilution $\\gamma_{ij}^\\infty$) is essential for developing novel and more sustainable chemical processes. In this work, we analyze the performance of previously-proposed GNN-based models for the prediction of $\\gamma_{ij}^\\infty$, and compare them with several mechanistic models in a series of 9 isothermal studies. Moreover, we develop the Gibbs-Helmholtz Graph Neural Network (GH-GNN) model for predicting $\\ln \\gamma_{ij}^\\infty$ of molecular systems at different temperatures. Our method combines the simplicity of a Gibbs-Helmholtz-derived expression with a series of graph neural networks that incorporate explicit molecular and intermolecular descriptors for capturing dispersion and hydrogen bonding effects. We have trained this model using experimentally determined $\\ln \\gamma_{ij}^\\infty$ data of 40,219 binary-systems involving 1032 solutes and 866 solvents, overall showing superior performance compared to the popular UNIFAC-Dortmund model. We analyze the performance of GH-GNN for continuous and discrete inter/extrapolation and give indications for the model's applicability domain and expected accuracy. In general, GH-GNN is able to produce accurate predictions for extrapolated binary-systems if at least 25 systems with the same combination of solute-solvent chemical classes are contained in the training set and a similarity indicator above 0.35 is also present. This model and its applicability domain recommendations have been made open-source at https://github.com/edgarsmdn/GH-GNN.","url_abs":"https://arxiv.org/abs/2212.01199v3","url_pdf":"https://arxiv.org/pdf/2212.01199v3.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"gibbs-helmholtz-graph-neural-network","repo_url":"https://github.com/edgarsmdn/gh-gnn","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":"graph-neural-network","task_name":"Graph Neural Network"}],"methods":[{"method_slug":"graph-neural-network","method_name":"Graph Neural Network"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}