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Deep learning in retrosynthesis planning: datasets, models and tools.

• Authors : Dong J; College of Information Science and Engineering, Hunan University, 2 Lushan S Rd, Yuelu District, 410086, Hunan, China.; Zhao M

Subjects: Artificial Intelligence* ; Deep Learning*

• Source: Briefings in bioinformatics [Brief Bioinform] 2022 Jan 17; Vol. 23 (1).Publisher: Oxford University Press Country of Publication: England NLM ID: 100912837 Publication Model: Print Cited Medium: Internet ISSN:

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Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment.

• Authors : Zeng, Kaipeng¹ (AUTHOR); Yang, Bo² (AUTHOR); Zhao, Xin¹ (AUTHOR)

• Source: Journal of Cheminformatics. 7/15/2024, Vol. 16 Issue 1, p1-16. 16p.

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Improving the performance of models for one-step retrosynthesis through re-ranking.

• Authors : Lin, Min Htoo¹ (AUTHOR); Tu, Zhengkai² (AUTHOR); Coley, Connor W.³ (AUTHOR)

• Source: Journal of Cheminformatics. 3/15/2022, Vol. 14 Issue 1, p1-13. 13p.

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Scaling Out Transformer Models for Retrosynthesis on Supercomputers

• Authors : Mollinga, Joris; Codreanu, Valeriu

Subjects: high performance computing; deep learning on super computers; transformer

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RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning

• Authors : Seung-Woo Seo; Jinwoo Shin; You Young Song

Subjects: FOS: Computer and information sciences; Computer Science - Machine Learning; Computer science

• Source: IJCAI

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RetroPrime: A Chemistry-Inspired and Transformer-based Method for Retrosynthesis Predictions

• Authors : Guangyong Chen; Jiezhong Qiu; Liu H

Subjects: business.industry; Deep learning; Machine learning

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Forward Reaction Prediction as Reverse Verification: A Novel Approach to Retrosynthesis

• Authors : Ling Wang; Jianjun Li; Hongliang Duan

Subjects: Similarity (geometry); Computer science; business.industry

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Interpretable Retrosynthesis Prediction in Two Steps

• Authors : Qianggang Ding; Shuangjia Zheng; Yang Yu

Subjects: Computer science; business.industry; Deep learning

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Node-Aligned Graph-to-Graph: Elevating Template-free Deep Learning Approaches in Single-Step Retrosynthesis

• Authors : Lin Yao; Wentao Guo; Zhen Wang

Subjects: Biochemistry; Biological Sciences not elsewhere classified; Mathematical Sciences not elsewhere classified

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