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Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product.
A formal basis for the heuristic determination of minimum cost paths
Hart, P. E., Nilsson, N. J., and Raphael, B · 1968
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Proof-number search
Allis, L. V., van der Meulen, M., and Van Den Herik, H. J · 1994
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Hierarchical task network planning: formalization, analysis, and implementation
Erol, K · 1996
Earlier work this paper cites.
Bandit based Monte-Carlo planning
Kocsis, L. and Szepesvári, C · 2006
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Extended-connectivity fingerprints
Rogers, D. and Hahn, M · 2010
Earlier work this paper cites.
Mastering the game of GO with deep neural networks and tree search
Silver, D., Huang, A., Maddison, C. J., Guez, A., Sifre, L., Van Den Driessche, G., Schrittwieser, J., Antonoglou, I., Panneershelvam, V., Lanctot, M., et al · 2016
Earlier work this paper cites.
Computer-assisted retrosynthesis based on molecular similarity
Coley, C. W., Rogers, L., Green, W. H., and Jensen, K. F · 2017
Cited alongside, same era.
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
Cited alongside, same era.
Towards” alphachem”: Chemical synthesis planning with tree search and deep neural network policies
Segler, M., Preuß, M., and Waller, M. P · 2017
Cited alongside, same era.
Neural-symbolic machine learning for retrosynthesis and reaction prediction
Segler, M. H. and Waller, M. P · 2017
Cited alongside, same era.
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
Cited alongside, same era.
Planning chemical syntheses with deep neural networks and symbolic ai
Segler, M. H., Preuss, M., and Waller, M. P · 2018
Later among the works it cites.
Retrosynthesis prediction with conditional graph logic network
Dai, H., Li, C., Coley, C., Dai, B., and Song, L · 2019
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A transformer model for retrosynthesis
Karpov, P., Godin, G., and Tetko, I · 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 to prove theorems via interacting with proof assistants
Yang, K. and Deng, J · 2019
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Learning to plan in high dimensions via neural exploration-exploitation trees
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Guez, A., Weber, T., Antonoglou, I., Simonyan, K., Vinyals, O., Wierstra, D., Munos, R., and Silver, D · 2018
Cited alongside, same era.
Learning retrosynthetic planning through simulated experience
Schreck, J. S., Coley, C. W., and Bishop, K. J
Cited in the paper.
Chen, B., Dai, B., Lin, Q., Ye, G., Liu, H., and Song, L · 2020
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