A Survey of Datasets, Preprocessing, Modeling Mechanisms, and Simulation Tools Based on AI for Material Analysis and Discovery

Research has become increasingly more interdisciplinary over the past few years. Artificial intelligence and its sub-fields have proven valuable for interdisciplinary research applications, especially physical sciences. Recently, machine learning-based mechanisms have been adapted for material science applications, meeting traditional experiments’ challenges in a time and cost-efficient manner. The scientific community focuses on harnessing varying mechanisms to process big data sets extracted from material databases to derive hidden knowledge that can successfully be employed in technical frameworks of material screening, selection, and recommendation. However, a plethora of underlying aspects of the existing material discovery methods needs to be critically assessed to have a precise and collective analysis that can serve as a baseline for various forthcoming material discovery problems. This study presents a comprehensive survey of state-of-the-art benchmark data sets, detailed pre-processing and analysis, appropriate learning model mechanisms, and simulation techniques for material discovery. We believe that such an in-depth analysis of the mentioned aspects provides promising directions to the young interdisciplinary researchers from computing and material science fields. This study will help devise useful modeling in the materials discovery to positively contribute to the material industry, reducing the manual effort involved in the traditional material discovery. Moreover, we also present a detailed analysis of experimental and computation-based artificial intelligence mechanisms suggested by the existing literature.