Valid, Plausible, and Diverse Retrosynthesis Using Tied Two-Way Transformers with Latent Variables
- Authors
- Kim, Eunji; Lee, Dongseon; Kwon, Youngchun; Park, Min Sik; Choi, Youn-Suk
- Issue Date
- Jan-2021
- Publisher
- AMER CHEMICAL SOC
- Citation
- JOURNAL OF CHEMICAL INFORMATION AND MODELING, v.61, no.1, pp 123 - 133
- Pages
- 11
- Journal Title
- JOURNAL OF CHEMICAL INFORMATION AND MODELING
- Volume
- 61
- Number
- 1
- Start Page
- 123
- End Page
- 133
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/62613
- DOI
- 10.1021/acs.jcim.0c01074
- ISSN
- 1549-9596
1549-960X
- Abstract
- Retrosynthesis is an essential task in organic chemistry for identifying the synthesis pathways of newly discovered materials, and with the recent advances in deep learning, there have been growing attempts to solve the retrosynthesis problem through transformer models, which are the state-of-the-art in neural machine translation, by converting the problem into a machine translation problem. However, the pure transformer provides unsatisfactory results that lack grammatical validity, chemical plausibility, and diversity in reactant candidates. In this study, we develop tied two-way transformers with latent modeling to solve those problems using cycle consistency checks, parameter sharing, and multinomial latent variables. Experimental results obtained using public and in-house datasets demonstrate that the proposed model improves the retrosynthesis accuracy, grammatical error, and diversity, and qualitative evaluation results verify its ability to suggest valid and plausible results.
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- Appears in
Collections - College of Business & Economics > School of Business Administration > 1. Journal Articles
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