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)

PDF Abstract


No code implementations yet. Submit your code now

Results from the Paper

  Submit results from this paper to get state-of-the-art GitHub badges and help the community compare results to other papers.