When yield prediction does not yield prediction: an overview of the current challenges

21 September 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Machine Learning techniques face significant challenges when predicting advanced chemical properties, such as yield, feasibility of chemical synthesis, and optimal reaction conditions. These challenges stem from the high-dimensional nature of the prediction task and the myriad essential variables involved, ranging from reactants and reagents to catalysts, temperature, and purification processes. Successfully developing a reliable predictive model not only holds potential for optimizing High-Throughput experiments but can also elevate existing retrosynthetic predictive approaches and bolster a plethora of applications within the field. In this review, we systematically evaluate the efficacy of current ML methodologies in chemoinformatics, shedding light on their milestones and inherent limitations. Additionally, a detailed examination of a representative case study provides insights into prevailing issues related to data availability and transferability in the discipline.


deep learning
yield prediction
chemical reaction modeling
reaction standardization

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