Computational methods in fluid research have been progressing during the past few years, driven by the incorporation of massive amounts of data, either in textual or graphical form, generated from multi-scale simulations, laboratory experiments, and real data from the field. Artificial Intelligence (AI) and its adjacent field, Machine Learning (ML), are about to reach standardization in most fields of computational science and engineering, as they provide multiple ways for extracting information from data that turn into knowledge, with the aid of portable software implementations that are easy to adopt. There is ample information on the historical and mathematical background of all aspects of AI/ML in the literature. Thus, this review article focuses mainly on their impact on fluid research at present, highlighting advances and opportunities, recognizing techniques and methods having been proposed, tabulating, and testing some of the most popular algorithms that have shown significant accuracy and performance on fluid applications. We also investigate algorithmic accuracy on several fluid datasets that correspond to simulation results for the transport properties of fluids and suggest that non-linear, decision tree-based methods have shown remarkable performance on reproducing fluid properties.

Data science and machine learning (ML) techniques are employed to shed light into the molecular mechanisms that affect fluid-transport properties at the nanoscale. Viscosity and thermal conductivity values of four basic monoatomic elements, namely, argon, krypton, nitrogen, and oxygen, are gathered from experimental and simulation data in the literature and constitute a primary database for further investigation. The data refers to a wide pressure–temperature (P-T) phase space, covering fluid states from gas to liquid and supercritical. The database is enriched with new simulation data extracted from our equilibrium molecular dynamics (MD) simulations. A machine learning (ML) framework with ensemble, classical, kernel-based, and stacked algorithmic techniques is also constructed to function in parallel with the MD model, trained by existing data and predicting the values of new phase space points. In terms of algorithmic performance, it is shown that the stacked and tree-based ML models have given the most accurate results for all elements and can be excellent choices for small to medium-sized datasets. In such a way, a twofold computational scheme is constructed, functioning as a computationally inexpensive route that achieves high accuracy, aiming to replace costly experiments and simulations, when feasible.