Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes

The breadth of transition metal chemical space covered by databases such as the Cambridge Structural Database and the derived computational database tmQM is not conducive to application-specific modeling and the development of structure–property relationships. Here, we employ both supervised and unsupervised natural language processing (NLP) techniques to link experimentally synthesized compounds in the tmQM database to their respective applications. Leveraging NLP models, we curate four distinct datasets: tmCAT for catalysis, tmPHOTO for photophysical activity, tmBIO for biological relevance, and tmSCO for magnetism. Analyzing the chemical substructures within each dataset reveals common chemical motifs in each of the designated applications. We then use these common chemical structures to augment our initial datasets for each application, yielding a total of 21,631 compounds in tmCAT, 4,599 in tmPHOTO, 2,782 in tmBIO, and 983 in tmSCO. These datasets are expected to accelerate the more targeted computational screening and development of refined structure–property relationships with machine learning.