Chemoinformatics at IFP Energies Nouvelles: Applications in the Fields of Energy, Transport, and Environment

The objective of the present paper is to summarize chemoinformatics based research, and more precisely, the development of quantitative structure property relationships performed at IFP Energies nouvelles (IFPEN) during the last decade. A special focus is proposed on research activities performed in the “Thermodynamics and Molecular Simulation” department, i. e. the use of multiscale molecular simulation methods in responses to projects. Molecular simulation techniques can be envisaged to supplement dataset when experimental information lacks, thus the review includes a section dedicated to molecular simulation codes, development of intermolecular potentials, and some of their possible applications. Know‐how and feedback from our experiences in terms of machine learning application for thermophysical property predictions are included in a section dealing with methodological aspects. The generic character of chemoinformatics is emphasized through applications in the fields of energy, transport, and environment, with illustrations for three IFPEN business units: “Transports”, “Energy Resources”, and “Processes”. More precisely, the review focus on different challenges such as the prediction of properties for alternative fuels, the prediction of fuel compatibility with polymeric materials, the prediction of properties for surfactants usable in chemical enhanced oil recovery, and the prediction of guest‐host interactions between gases and nanoporous materials in the frame of carbon dioxide capture or gas separation activities.