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

• Authors : Kaipeng Zeng; Bo Yang; Xin Zhao

Subjects: Template-Free Retrosynthesis Prediction; Deep Learning; Chemical Reactions

• Source: Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-16 (2024)

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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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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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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: computer aided retrosynthesis; deep learning; transformer

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Recent Advancements in the Application of Artificial Intelligence in Drug Molecular Generation and Synthesis Planning

• Authors : Buyong Ma; Yiguo Wang; Xingzi Li

Subjects: artificial intelligence; drug screen; molecular generation

• Source: Pharmaceutical Fronts, Vol 06, Iss 04, Pp e394-e405 (2024)

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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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T2 (reagent prediction) and T3* (disconnection-aware forward prediction)

• Authors : Grandjean, Yves; Kreutter, David; Reymond, Jean-Louis

Subjects: Machine learning; Deep learning; Transformer

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Graph-based neural networks for generation of synthetically accessible molecular structures ; Réseaux neuronaux à base de graphes pour la génération de structures moléculaires synthétiquement accessibles

• Authors : Akhmetshin, Tagir;

Subjects: Inverse Qsar; Retrosynthesis; Deep learning

• Source: https://theses.hal.science/tel-04208499 ; Cheminformatics. Université de Strasbourg; Kazanskij gosudarstvennyj universitet im. V. I. Ulʹânova (Kazanʹ), 2023. English. ⟨NNT :

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Computational Chemical Synthesis Analysis and Pathway Design

• Authors : Fan Feng; Luhua Lai; Jianfeng Pei

Subjects: chemical synthesis analysis; retrosynthesis; pathway design

• Source: Frontiers in Chemistry, Vol 6 (2018)

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