Although theoretical advances in the reactivity of organic compounds have progressed rapidly, a complete understanding of the causal relationships between molecular structures and reaction outcomes based solely on first principles remains elusive. Here, the authors use an in-house HTE platform to conduct over 11,000 distinct acid amine couplings, with an accompanying Bayesian neural network model that gives a prediction accuracy of 89.48% for reaction feasibility.
- Haowen Zhong
- Yilan Liu
- Xiaoxue Wang
