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The synthesis of complex natural products remains one of the grand challenges of organic chemistry.
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Dai, H., Li, C., Coley, C., Dai, B., Song, L.: Retrosynthesis Prediction with Conditional Graph Logic Network. Advances in Neural Information Processing Systems 32
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Corey, E.J., Wipke, W.T.: Computer-Assisted Design of Complex Organic Syntheses: Pathways for molecular synthesis can be devised with a computer and equipment for graphical communication. Science 166
2025
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Corey, E.J., Long, A.K., Rubenstein, S.D.: Computer-Assisted Analysis in Organic Synthesis. Science 228
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Mao, K., Xiao, X., Xu, T., Rong, Y., Huang, J., Zhao, P.: Molecular graph enhanced transformer for retrosynthesis prediction. Neurocomputing 457
2021
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Mann, V., Venkatasubramanian, V.: Retrosynthesis prediction using grammar-based neural machine translation: An information-theoretic approach. Computers & Chemical Engineering 155
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Ucak, U.V., Kang, T., Ko, J., Lee, J.: Substructure-based neural machine translation for retrosynthetic prediction. Journal of cheminformatics 13
2021
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Seidl, P., Renz, P., Dyubankova, N., Neves, P., Verhoeven, J., Wegner, J.K., Segler, M., Hochreiter, S., Klambauer, G.: Improving Few-and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks. Journal of chemical information and modeling (2022). Publisher: ACS Publications
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Irwin, R., Dimitriadis, S., He, J., Bjerrum, E.J.: Chemformer: a pre-trained transformer for computational chemistry. Machine Learning: Science and Technology 3
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Zhong, Z., Song, J., Feng, Z., Liu, T., Jia, L., Yao, S., Wu, M., Hou, T., Song, M.: Root-aligned SMILES: a tight representation for chemical reaction prediction. Chemical Science 13
2022
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Ucak, U.V., Ashyrmamatov, I., Ko, J., Lee, J.: Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments. Nature communications 13
2022
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2022
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Zhang, W., Wang, Q., Kong, X., Xiong, J., Ni, S., Cao, D., Niu, B., Chen, M., Li, Y., Zhang, R., Wang, Y., Zhang, L., Li, X., Xiong, Z., Shi, Q., Huang, Z., Fu, Z., Zheng, M.: Fine-tuning large language models for chemical text mining. Chemical Science 15
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Chen, D., Rouvier, F., Keyzers, R., Bourguet-Kondracki, M.-L., Brunel, J.M., Cadelis, M.M., Copp, B.R.: Ohauamines A–D, Structurally Unprecedented Tricyclic Depsi-tripeptides from the New Zealand Ascidian Pycnoclavella kottae
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Chen, F.-E., Huang, J.: Reserpine: A Challenge for Total Synthesis of Natural Products. Chemical Reviews 105
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Marshall, J.A., Johns, B.A.: Total Synthesis of (+)-Discodermolide. The Journal of Organic Chemistry 63
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Lowe, D.: Chemical reactions from US patents (1976-Sep2016). figshare. Artwork Size: 1494665893 Bytes Pages: 1494665893 Bytes (2017). https://doi.org/10.6084/M9.FIGSHARE.5104873.V1 . https://figshare.com/articles/dataset/Chemical_reactions_from_US_patents_1976-Sep2016_/5104873/1 Accessed 2025-06-12
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