Advances in machine learning with chemical language models in molecular property and reaction outcome predictions

Abstract

AbstractMolecular properties and reactions form the foundation of chemical space. Over the years, innumerable molecules have been synthesized, a smaller fraction of them found immediate applications, while a larger proportion served as a testimony to creative and empirical nature of the domain of chemical science. With increasing emphasis on sustainable practices, it is desirable that a target set of molecules are synthesized preferably through a fewer empirical attempts instead of a larger library, to realize an active candidate. In this front, predictive endeavors using machine learning (ML) models built on available data acquire high timely significance. Prediction of molecular property and reaction outcome remain one of the burgeoning applications of ML in chemical science. Among several methods of encoding molecular samples for ML models, the ones that employ language like representations are gaining steady popularity. Such representations would additionally help adopt well‐developed natural language processing (NLP) models for chemical applications. Given this advantageous background, herein we describe several successful chemical applications of NLP focusing on molecular property and reaction outcome predictions. From relatively simpler recurrent neural networks (RNNs) to complex models like transformers, different network architecture have been leveraged for tasks such as de novo drug design, catalyst generation, forward and retro‐synthesis predictions. The chemical language model (CLM) provides promising avenues toward a broad range of applications in a time and cost‐effective manner. While we showcase an optimistic outlook of CLMs, attention is also placed on the persisting challenges in reaction domain, which would optimistically be addressed by advanced algorithms tailored to chemical language and with increased availability of high‐quality datasets.