Mingjing Deng

Jul 31, 2024 | chemistry-europe.onlinelibrary.wiley.com | Yu Han |Ke Liu |Jia Chen |Mingjing Deng

Computer-aided synthesis planning (CASP) has garnered increasing attention in light of recent advancements in machine learning models. While the focus is on reverse synthesis or forward outcome prediction, optimizing reaction conditions remains a significant challenge. For datasets with multiple variables, the choice of descriptors and models is pivotal. This selection dictates the effective extraction of conditional features and the achievement of higher prediction accuracy.