编者按
论文《A Model for Uncertainty-Calibrated Chemical Reaction Prediction》对模型的不确定性进行了估计,提升了泛化能力。本文从实验背景、参数设置、结果与影响等方面进行了详细的解析,以供读者更好的理解文献。
今天讲一下一篇关于小分子生成的文章,产物Predicted by the given reactants and reagents.反应预测被认为是试剂和产物的微笑输入和反应物的Machine translation problem of smile output。并且该实验的方案可以准确估计分类预测Uncertainty of correctness。此外,该模型不需要人工规则,还可以处理无需分离反应试剂的输入,And data with stereochemistry,准确预测有效的合理的化学反应。
1.1 使用数据
The author uses the USPTO_STEREO dataset and the USPTO_MIT dataset respectively. Two data processing methods are used, separated and mixed. Seperated divides the reactants and reagents with >, but mixed does not distinguish between molecules that provide products and atoms that do not provide products. Let the network learn automa