Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction

• Published in: ChemRxiv
• Main Authors: Qian, Wesley Wei, Russell, Nathan T., Simons, Claire L. W., Luo, Yunan, Burke, Martin D., Peng, Jian
• Format: Paper
• Language: English; Japanese
• Edition: 1
• Subjects: Artificial Intelligence; Chemistry; Chemoinformatics - Computational Chemistry; Machine Learning; Organic Synthesis and Reactions; Reaction Prediction; Oragnic Synthesis; Machine Learning; Deep Learning

Accurate in silico models for the prediction of novel chemical reaction outcomes can be used to guide the rapid discovery of new reactivity and enable novel synthesis strategies for newly discovered lead compounds. Recent advances in machine learning, driven by deep learning models and data availabi...