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Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery.
Strategies for Pre-training Graph Neural Networks
Hu, W.; Liu, B.; Gomes, J.; Zitnik, M.; Liang, P.; Pande, V.; and Leskovec, J. 2019 · 1905
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The logic of chemical synthesis
Corey, E. J. 1991 · 1991
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Retrosynthesis Prediction with Conditional Graph Logic Network
Dai, H.; Li, C.; Coley, C. W.; Dai, B.; and Song, L. 2020 · 2001
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A Graph to Graphs Framework for Retrosynthesis Prediction
Shi, C.; Xu, M.; Guo, H.; Zhang, M.; and Tang, J. 2021 · 2003
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Learning Graph Models for Retrosynthesis Prediction
Somnath, V. R.; Bunne, C.; Coley, C. W.; Krause, A.; and Barzilay, R. 2021 · 2006
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SVM-KNN: Discriminative nearest neighbor classification for visual category recognition
Zhang, H.; Berg, A. C.; Maire, M.; and Malik, J. 2006 · 2006
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Computer-Assisted Retrosynthesis Based on Molecular Similarity
Coley, C. W.; Rogers, L.; Green, W. H.; and Jensen, K. F. 2017 · 2017
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Neural message passing for quantum chemistry
Gilmer, J.; Schoenholz, S. S.; Riley, P. F.; Vinyals, O.; and Dahl, G. E. 2017 · 2017
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Predicting organic reaction outcomes with weisfeiler-lehman network
Jin, W.; Coley, C.; Barzilay, R.; and Jaakkola, T. 2017 · 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 · 2017
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Neural-Symbolic Machine Learning for Retrosynthesis and Reaction Prediction
Segler, M. H. S.; and Waller, M. P. 2017 · 2017
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Billion-scale similarity search with GPUs
Johnson, J.; Douze, M.; and Jégou, H. 2019 · 2019
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Generalization through Memorization: Nearest Neighbor Language Models
Khandelwal, U.; Levy, O.; Jurafsky, D.; Zettlemoyer, L.; and Lewis, M. 2020 · 2020
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Automatic Retrosynthetic Pathway Planning Using Template-free Models
Lin, K.; Pei, J.; Lai, L.; and Xu, Y. 2020 · 2020
Cited alongside, same era.
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 · 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 · 2020
Nearest Neighbor Machine Translation
Khandelwal, U.; Fan, A.; Jurafsky, D.; Zettlemoyer, L.; and Lewis, M. 2021 · 2021
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RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning
Lee, H.; Ahn, S.; Seo, S.-W.; Song, Y. Y.; Yang, E.; Hwang, S. J.; and Shin, J. 2021 · 2021
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DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science
Li, M.; Zhou, J.; Hu, J.; Fan, W.; Zhang, Y.; Gu, Y.; and Karypis, G. 2021 · 2021
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Fast Nearest Neighbor Machine Translation
Meng, Y.; Li, X.; Zheng, X.; Wu, F.; Sun, X.; Zhang, T.; and Li, J. 2021 · 2021
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Molecule edit graph attention network: modeling chemical reactions as sequences of graph edits
Sacha, M.; Błaz, M.; Byrski, P.; Dabrowski-Tumanski, P.; Chrominski, M.; Loska, R.; Włodarczyk-Pruszynski, P.; and Jastrzebski, S. 2021 · 2021
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Cited alongside, same era.
Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention
Chen, S.; and Jung, Y. 2021 · 2021
Cited alongside, same era.
Deep learning in retrosynthesis planning: datasets, models and tools
Dong, J.; Zhao, M.; Liu, Y.; Su, Y.; and Zeng, X. 2021 · 2021
Cited alongside, same era.
Efficient Nearest Neighbor Language Models
He, J.; Neubig, G.; and Berg-Kirkpatrick, T. 2021 · 2021
Cited alongside, same era.
Chemformer: A Pre-Trained Transformer for Computational Chemistry
Irwin, R.; Dimitriadis, S.; He, J.; and Bjerrum, E. J. 2021 · 2021
Cited alongside, same era.
Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction
Seidl, P.; Renz, P.; Dyubankova, N.; Neves, P.; Verhoeven, J.; Segler, M.; Wegner, J. K.; Hochreiter, S.; and Klambauer, G. 2021 · 2021
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GTA: Graph Truncated Attention for Retrosynthesis
Seo, S.-W.; Young Song, Y.; Yong Yang, J.; Bae, S.; Lee, H.; Shin, J.; Ju Hwang, S.; and Yang, E. 2021 · 2021
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Towards understanding retrosynthesis by energy-based models
Sun, R.; Dai, H.; Li, L.; Kearnes, S.; and Dai, B. 2021 · 2021
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Adaptive Nearest Neighbor Machine Translation
Zheng, X.; Zhang, Z.; Guo, J.; Huang, S.; Chen, B.; Luo, W.; and Chen, J. 2021 · 2021
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Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer
Wan, Y.; Liao, B.; Hsieh, C.-Y.; and Zhang, S. 2022 · 2022
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