Fuelling the Digital Chemistry Revolution with Language Models

Abstract

The RXN for Chemistry project, initiated by IBM Research Europe – Zurich in 2017, aimed to develop a series of digital assets using machine learning techniques to promote the use of data-driven methodologies in synthetic organic chemistry. This research adopts an innovative concept by treating chemical reaction data as language records, treating the prediction of a synthetic organic chemistry reaction as a translation task between precursor and product languages. Over the years, the IBM Research team has successfully developed language models for various applications including forward reaction prediction, retrosynthesis, reaction classification, atom-mapping, procedure extraction from text, inference of experimental protocols and its use in programming commercial automation hardware to implement an autonomous chemical laboratory. Furthermore, the project has recently incorporated biochemical data in training models for greener and more sustainable chemical reactions. The remarkable ease of constructing prediction models and continually enhancing them through data augmentation with minimal human intervention has led to the widespread adoption of language model technologies, facilitating the digitalization of chemistry in diverse industrial sectors such as pharmaceuticals and chemical manufacturing. This manuscript provides a concise overview of the scientific components that contributed to the prestigious Sandmeyer Award in 2022

Digital Chemistry: Navigating the Confluence of Computation and Experimentation – Definition, Status Quo, and Future Perspective

“…It implies an inherent integration of digital tools into the chemical research and development fabric. [46], [47], [48][49] II) Digitalized Chemistry suggests transforming traditional chemistry practices and workflows into digital formats, emphasizing changing or transitioning towards digital methods. It focuses on adopting and integrating digital tools and technologies to enhance the efficiency, accessibility, and effectiveness of chemical research and industrial processes.…”