An AI-Powered Molecular Prediction System for Chemical Synthesis in Digital Laboratory Workflows
摘要
Predicting organic reaction outcomes is challenging because the chemical search space is vast, with even slight context changes capable of significantly altering re-activity. In this paper, we present an AI-powered molecular prediction service de-signed as a deployable component within digital laboratory workflows. Unlike standalone algorithmic approaches, our system integrates a Seq2Seq Transformer architecture with a Beam Search optimizer to predict organic reaction outcomes and function as a decision-support module. The model is trained and evaluated on the USPTO-50k dataset, incorporating standardized preprocessing and a reproducible training pipeline. Experimental results demonstrate strong performance, achieving 97% training efficiency, 57% Top-1 accuracy and improving to 74% Top-10 accuracy with a final loss of 0.1021. We discuss model design, data set preparation, evaluation protocol, and the implications of this work for future AI-driven synthesis planning and automated laboratory systems.