Fast Customization of Chemical Language Models to Out-of-Distribution Data Sets

• Published in: Chemistry of materials Vol. 35; no. 21; pp. 8806 - 8815
• Main Authors: Toniato, Alessandra, Vaucher, Alain C., Lehmann, Marzena Maria, Luksch, Torsten, Schwaller, Philippe, Stenta, Marco, Laino, Teodoro
• Format: Journal Article
• Language: English
• Published: American Chemical Society 14-11-2023
• ISSN: 0897-4756; 1520-5002
• DOI: 10.1021/acs.chemmater.3c01406

The world is on the verge of a new industrial revolution, and language models are poised to play a pivotal role in this transformative era. Their ability to offer intelligent insights and forecasts has made them a valuable asset for businesses seeking a competitive advantage. The chemical industry, in particular, can benefit significantly from harnessing their power. Since 2016 already, language models have been applied to tasks such as predicting reaction outcomes or retrosynthetic routes. While such models have demonstrated impressive abilities, the lack of publicly available data sets with universal coverage is often the limiting factor for achieving even higher accuracies. This makes it imperative for organizations to incorporate proprietary data sets into their model training processes to improve their performance. So far, however, these data sets frequently remain untapped as there are no established criteria for model customization. In this work, we report a successful methodology for retraining language models on reaction outcome prediction and single-step retrosynthesis tasks, using proprietary, nonpublic data sets. We report a considerable boost in accuracy by combining patent and proprietary data in a multidomain learning formulation. This exercise, inspired by a real-world use case, enables us to formulate guidelines that can be adopted in different corporate settings to customize chemical language models easily.