Retrosynthesis with Attention-Based NMT Model and Chemical Analysis of the "Wrong" Predictions

2 Aug 2019Hongliang DuanLing WangChengyun ZhangJianjun Li

We cast retrosynthesis as a machine translation problem by introducing a special Tensor2Tensor, an entire attention-based and fully data-driven model. Given a data set comprising about 50,000 diverse reactions extracted from USPTO patents, the model significantly outperforms seq2seq model (34.7%) on a top-1 accuracy by achieving 54.1%... (read more)

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