Journal of chemical information and modeling
40311104
Predicting reaction yields in synthetic chemistry remains a significant challenge. This study systematically evaluates the impact of tokenization, molecular representation, pretraining data, and adversarial training on a BERT-based model for yield pr...
Proceedings of the National Academy of Sciences of the United States of America
36191228
Infusing "chemical wisdom" should improve the data-driven approaches that rely exclusively on historical synthetic data for automatic retrosynthesis planning. For this purpose, we designed a chemistry-informed molecular graph (CIMG) to describe chemi...
Synthesis planning programs trained on chemical reaction data can design efficient routes to new molecules of interest, but are limited in their ability to leverage rare chemical transformations. This challenge is acute for enzymatic reactions, which...
Journal of chemical information and modeling
37312524
Machine learning models are increasingly being utilized to predict outcomes of organic chemical reactions. A large amount of reaction data is used to train these models, which is in stark contrast to how expert chemists discover and develop new react...
Recent years have seen revived interest in computer-assisted organic synthesis. The use of reaction- and neural-network algorithms that can plan multistep synthetic pathways have revolutionized this field, including examples leading to advanced natur...
Journal of chemical information and modeling
39154287
Retrosynthesis is the process of determining the set of reactant molecules that can react to form a desired product. Semitemplate-based retrosynthesis methods, which imitate the reverse logic of synthesis reactions, first predict the reaction centers...
Autonomous laboratories can accelerate discoveries in chemical synthesis, but this requires automated measurements coupled with reliable decision-making. Most autonomous laboratories involve bespoke automated equipment, and reaction outcomes are ofte...
Journal of chemical information and modeling
39648592
Thanks to the growing interest in computer-aided synthesis planning (CASP), a wide variety of retrosynthesis and retrobiosynthesis tools have been developed in the past decades. However, synthesis planning tools for multistep chemoenzymatic reactions...
Journal of chemical information and modeling
39889203
The efficiency of machine learning (ML) models is crucial to minimize inference times and reduce the carbon footprints of models deployed in production environments. Current models employed in retrosynthesis to generate a synthesis route from a targe...