Towards Environment-Sensitive Molecular Inference via Mixed Integer Linear Programming

• URL: http://arxiv.org/abs/2503.01849v1
• Date: Mon, 17 Feb 2025 06:07:12 GMT
• Title: Towards Environment-Sensitive Molecular Inference via Mixed Integer Linear Programming
• Abstract summary: We introduce a novel QSAR/QSPR framework that can capture the combined effects of multiple molecules and experimental conditions on property values.<n>We design a feature function to integrate the information of multiple molecules and the environment.
• Score: 5.763661159910719
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Traditional QSAR/QSPR and inverse QSAR/QSPR methods often assume that chemical properties are dictated by single molecules, overlooking the influence of molecular interactions and environmental factors. In this paper, we introduce a novel QSAR/QSPR framework that can capture the combined effects of multiple molecules (e.g., small molecules or polymers) and experimental conditions on property values. We design a feature function to integrate the information of multiple molecules and the environment. Specifically, for the property Flory-Huggins $\chi$-parameter, which characterizes the thermodynamic properties between the solute and the solvent, and varies in temperatures, we demonstrate through computational experimental results that our approach can achieve a competitively high learning performance compared to existing works on predicting $\chi$-parameter values, while inferring the solute polymers with up to 50 non-hydrogen atoms in their monomer forms in a relatively short time. A comparison study with the simulation software J-OCTA demonstrates that the polymers inferred by our methods are of high quality.

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