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Retrosynthetic planning is a fundamental problem in chemistry for finding a pathway of reactions to synthesize a target molecule.
The total synthesis of vitamin b12
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The logic of chemical synthesis: multistep synthesis of complex carbogenic molecules (nobel lecture)
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Hughes, J. P., Rees, S., Kalindjian, S. B., and Philpott, K. L · 2011
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Extraction of chemical structures and reactions from the literature
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Predicting organic reaction outcomes with weisfeiler-lehman network
Jin, W., Coley, C. W., Barzilay, R., and Jaakkola, T · 2017
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Retrosynthetic reaction prediction using neural sequence-to-sequence models
Liu, B., Ramsundar, B., Kawthekar, P., Shi, J., Gomes, J., Luu Nguyen, Q., Ho, S., Sloane, J., Wender, P., and Pande, V · 2017
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Neural-symbolic machine learning for retrosynthesis and reaction prediction
Segler, M. H. and Waller, M. P · 2017
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Mastering the game of go without human knowledge
Silver, D., Schrittwieser, J., Simonyan, K., Antonoglou, I., Huang, A., Guez, A., Hubert, T., Baker, L., Lai, M., Bolton, A., et al · 2017
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A generative model for electron paths
Bradshaw, J., Kusner, M. J., Paige, B., Segler, M. H., and Hernández-Lobato, J. M · 2018
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“found in translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
Schwaller, P., Gaudin, T., Lanyi, D., Bekas, C., and Laino, T · 2018
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Planning chemical syntheses with deep neural networks and symbolic ai
Segler, M. H., Preuss, M., and Waller, M. P · 2018
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Learning to search via retrospective imitation
Song, J., Lanka, R., Zhao, A., Bhatnagar, A., Yue, Y., and Ono, M · 2018
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A transformer model for retrosynthesis
Karpov, P., Godin, G., and Tetko, I. V · 2019
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Depth-first proof-number search with heuristic edge cost and application to chemical synthesis planning
Kishimoto, A., Buesser, B., Chen, B., and Botea, A · 2019
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Learning retrosynthetic planning through simulated experience
Schreck, J. S., Coley, C. W., and Bishop, K. J · 2019
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Molecular transformer: a model for uncertainty-calibrated chemical reaction prediction
Schwaller, P., Laino, T., Gaudin, T., Bolgar, P., Hunter, C. A., Bekas, C., and Lee, A. A · 2019
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Predicting retrosynthetic reactions using self-corrected transformer neural networks
Zheng, S., Rao, J., Zhang, Z., Xu, J., and Yang, Y · 2019
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Non-fullerene acceptors for organic solar cells
Yan, C., Barlow, S., Wang, Z., Yan, H., Jen, A. K.-Y., Marder, S. R., and Zhan, X · 2018
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Policy gradient search: Online planning and expert iteration without search trees
Anthony, T., Nishihara, R., Moritz, P., Salimans, T., and Schulman, J · 2019
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Rdchiral: An rdkit wrapper for handling stereochemistry in retrosynthetic template extraction and application
Coley, C. W., Green, W. H., and Jensen, K. F · 2019
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Retrosynthesis prediction with conditional graph logic network
Dai, H., Li, C., Coley, C., Dai, B., and Song, L · 2019
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Graph transformation policy network for chemical reaction prediction
Do, K., Tran, T., and Venkatesh, S · 2019
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Learning to plan in high dimensions via neural exploration-exploitation trees
Chen, B., Dai, B., Lin, Q., Ye, G., Liu, H., and Song, L
Cited in the paper.
Retro*: learning retrosynthetic planning with neural guided a* search
Chen, B., Li, C., Dai, H., and Song, L
Cited in the paper.
Liu, C.-H., Korablyov, M., Jastrzębski, S., Włodarczyk-Pruszyński, P., Bengio, Y., and Segler, M. H · 2020
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A graph to graphs framework for retrosynthesis prediction
Shi, C., Xu, M., Guo, H., Zhang, M., and Tang, J · 2020
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Learning graph models for template-free retrosynthesis
Somnath, V. R., Bunne, C., Coley, C. W., Krause, A., and Barzilay, R · 2020
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State-of-the-art augmented nlp transformer models for direct and single-step retrosynthesis
Tetko, I. V., Karpov, P., Van Deursen, R., and Godin, G · 2020
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Retroxpert: Decompose retrosynthesis prediction like a chemist
Yan, C., Ding, Q., Zhao, P., Zheng, S., Yang, J., Yu, Y., and Huang, J · 2020
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