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The main target of retrosynthesis is to recursively decompose desired molecules into available building blocks.
Fast graph representation learning with PyTorch Geometric
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Computer − - assisted design of complex organic syntheses
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A Graph to Graphs Framework for Retrosynthesis Prediction
Shi, C.; Xu, M.; Guo, H.; Zhang, M.; Tang, J · 2003
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Word reordering and a dynamic programming beam search algorithm for statistical machine translation
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Rewiring chemistry: Algorithmic discovery and experimental validation of one-pot reactions in the network of organic chemistry
Gothard, C.M.; Soh, S.; Gothard, N.A.; Kowalczyk, B.; Wei, Y.; Baytekin, B.; Grzybowski, B.A · 2012
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Extraction of Chemical Structures and Reactions from the Literature
Lowe, D.M · 2012
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On the properties of neural machine translation: Encoder-decoder approaches
Cho, K.; Van Merriënboer, B.; Bahdanau, D.; Bengio, Y · 2014
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Adam: A method for stochastic optimization
Kingma, D.P.; Ba, J · 2014
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Gated graph sequence neural networks
Li, Y.; Tarlow, D.; Brockschmidt, M.; Zemel, R · 2015
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Delving deep into rectifiers: Surpassing human-level performance on imagenet classification
He, K.; Zhang, X.; Ren, S.; Sun, J · 2015
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Batch normalization: Accelerating deep network training by reducing internal covariate shift
Ioffe, S.; Szegedy, C · 2015
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Computer-Assisted Synthetic Planning: The End of the Beginning
Szymkuć, S.; Gajewska, E.P.; Klucznik, T.; Molga, K.; Dittwald, P.; Startek, M.; Bajczyk, M.; Grzybowski, B.A · 2016
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What’s what: The (nearly) definitive guide to reaction role assignment
Schneider, N.; Stiefl, N.; Landrum, G.A · 2016
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Ba, J.L.; Kiros, J.R.; Hinton, G.E · 2016
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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.; Pande, V · 2017
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Computer-assisted retrosynthesis based on molecular similarity
Coley, C.W.; Rogers, L.; Green, W.H.; Jensen, K.F · 2017
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Enhancing retrosynthetic reaction prediction with deep learning using multiscale reaction classification
Baylon, J.L.; Cilfone, N.A.; Gulcher, J.R.; Chittenden, T.W · 2019
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RDChiral: An RDKit wrapper for handling stereochemistry in retrosynthetic template extraction and application
Coley, C.W.; Green, W.H.; Jensen, K.F · 2019
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Pytorch: An imperative style, high-performance deep learning library
Paszke, A.; Gross, S.; Massa, F.; Lerer, A.; Bradbury, J.; Chanan, G.; Killeen, T.; Lin, Z.; Gimelshein, N.; Antiga, L.; et al · 2019
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RetroXpert: Decompose Retrosynthesis Prediction Like A Chemist
Yan, C.; Ding, Q.; Zhao, P.; Zheng, S.; Yang, J.; Yu, Y.; Huang, J · 2020
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Predicting Retrosynthetic Reactions using Self-Corrected Transformer Neural Networks
Zheng, S.; Rao, J.; Zhang, Z.; Xu, J.; Yang, Y · 2020
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Segler, M.H.; Waller, M.P · 2017
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Modelling chemical reasoning to predict and invent reactions
Segler, M.H.; Waller, M.P · 2017
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Neural message passing for quantum chemistry
Gilmer, J.; Schoenholz, S.S.; Riley, P.F.; Vinyals, O.; Dahl, G.E · 2017
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Attention is all you need
Vaswani, A.; Shazeer, N.; Parmar, N.; Uszkoreit, J.; Jones, L.; Gomez, A.N.; Kaiser, Ł.; Polosukhin, I · 2017
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Predicting organic reaction outcomes with weisfeiler-lehman network
Jin, W.; Coley, C.; Barzilay, R.; Jaakkola, T · 2017
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Planning chemical syntheses with deep neural networks and symbolic AI
Segler, M.H.; Preuss, M.; Waller, M.P · 2018
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Graph Attention Networks
Veličković, P.; Cucurull, G.; Casanova, A.; Romero, A.; Liò, P.; Bengio, Y · 2018
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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.; Godin, G · 2020
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Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits
Sacha, M.; Błaż, M.; Byrski, P.; Włodarczyk-Pruszyński, P.; Jastrzebski, S · 2021
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Towards understanding retrosynthesis by energy-based models
Sun, R.; Dai, H.; Li, L.; Kearnes, S.; Dai, B · 2021
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RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions
Wang, X.; Li, Y.; Qiu, J.; Chen, G.; Liu, H.; Liao, B.; Hsieh, C.; Yao, X · 2021
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Learning graph models for retrosynthesis prediction
Somnath, V.R.; Bunne, C.; Coley, C.; Krause, A.; Barzilay, R · 2021
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Tu, Z.; Coley, C.W · 2021
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Chemformer: A Pre-Trained Transformer for Computational Chemistry
Irwin, R.; Dimitriadis, S.; He, J.; Bjerrum, E.J · 2021
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Molecular graph enhanced transformer for retrosynthesis prediction
Mao, K.; Xiao, X.; Xu, T.; Rong, Y.; Huang, J.; Zhao, P · 2021
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RDKit: Open-source cheminformatics. 2021. Available online: https://github.com/rdkit/rdkit/tree/Release_2021_03_1 (accessed on)
Landrum, G.; et al · 2021
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