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Similarity of Precursors in Solid-state Synthesis as Text-Mined from Scientific Literature

Collecting and analyzing the vast amount of information available in the solid-state chemistry literature may accelerate our understanding of materials synthesis. However, one major problem is the difficulty of identifying which materials from a synthesis paragraph are precursors or are target materials. In this study, we developed a two-step Chemical Named Entity Recognition (CNER) model to identify precursors and targets, based on information from the context around material entities. Using the extracted data, we conducted a meta-analysis to study the similarities and differences between precursors in the context of solid-state synthesis. To quantify precursor similarity, we built a substitution model to calculate the viability of substituting one precursor with another while retaining the target. From a hierarchical clustering of the precursors, we demonstrate that "chemical similarity" of precursors can be extracted from text data. Quantifying the similarity of precursors helps provide a foundation for suggesting candidate reactants in a predictive synthesis model.