Dataset of solution-based inorganic materials synthesis procedures extracted from the scientific literature
Zheren Wang, Olga Kononova, Kevin Cruse, Tanjin He, Haoyan Huo, Yuxing Fei, Yan Zeng, Yingzhi Sun, Zijian Cai, Wenhao Sun, Gerbrand Ceder
Abstract
The development of a materials synthesis route is usually based on heuristics and experience. A possible new approach would be to apply data-driven approaches to learn the patterns of synthesis from past experience and use them to predict the syntheses of novel materials. However, this route is impeded by the lack of a large-scale database of synthesis formulations. In this work, we applied advanced machine learning and natural language processing techniques to construct a dataset of 35,675 solution-based synthesis procedures extracted from the scientific literature. Each procedure contains essential synthesis information including the precursors and target materials, their quantities, and the synthesis actions and corresponding attributes. Every procedure is also augmented with the reaction formula. Through this work, we are making freely available the first large dataset of solution-based inorganic materials synthesis procedures.