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

arXiv: https://arxiv.org/abs/1908.00727 · HTML: https://mlsanity.com/paper/1908.00727/

## Key facts

- Cited by 3 papers in the map (data through 14 Oct 2026).
- First posted on arXiv 2 Aug 2019.

## Built on by (most cited first, 3 of 3)

- [Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction](https://mlsanity.com/paper/2110.09681/) (2021)
- [Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent Variables](https://mlsanity.com/paper/2208.05482/) (2022)
- [G-MATT: Single-step Retrosynthesis Prediction using Molecular Grammar Tree Transformer](https://mlsanity.com/paper/2305.03153/) (2023)

## Abstract (arXiv)

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%. For yielding better results, parameters such as batch size and training time are thoroughly investigated to train the model. Additionally, we offer a novel insight into the causes of grammatically invalid SMILES, and conduct a test in which experienced chemists pick out and analyze the "wrong" predictions that may be chemically plausible but differ from the ground truth. Actually, the effectiveness of our model is un-derestimated and the "true" top-1 accuracy can reach to 64.6%.