With the rapid development of artificial intelligence and data science, Dynamic Bayesian Network (DBN), as an effective probabilistic graphical model, has been widely used in many engineering fields.

Among machine learning techniques, Bayesian optimization (BO) has emerged as the go-to choice for optimizing the design of experiments in the chemical domain 1,2,3,4. BO, grounded in a probabilistic ...

In the past few years, researchers have turned increasingly to data science techniques to aid problem-solving in organic synthesis. The software adapts key principles of Bayesian Optimization (BO) to ...