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.