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Chemical synthesis remains a critical bottleneck in the discovery and manufacture of functional small molecules.
Concerning one system of classification and codification of organic reactions
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Computer-assisted design of complex organic syntheses: Pathways for molecular synthesis can be devised with a computer and equipment for graphical communication
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Computer-assisted planning of organic syntheses: the second generation of programs
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Chemical similarity searching
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GLU variants improve transformer
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Ensemble learning
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Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
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Comparison of molecular fingerprint methods on the basis of biological profile data
Steffen, A., Kogej, T., Tyrchan, C. & Engkvist, O · 2009
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Mining electronic laboratory notebooks: analysis, retrosynthesis, and reaction based enumeration
Christ, C. D., Zentgraf, M. & Kriegl, J. M · 2012
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Time-split cross-validation as a method for estimating the goodness of prospective prediction
Sheridan, R. P · 2013
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Density-based clustering based on hierarchical density estimates
Campello, R. J., Moulavi, D. & Sander, J · 2013
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Adam: A method for stochastic optimization
Kingma, D. P. & Ba, J · 2014
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Neural-symbolic machine learning for retrosynthesis and reaction prediction
Segler, M. H. & Waller, M. P · 2017
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Retrosynthetic reaction prediction using neural sequence-to-sequence models
Liu, B. et al · 2017
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Attention is all you need
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OpenNMT: Open-source toolkit for neural machine translation
Klein, G., Kim, Y., Deng, Y., Senellart, J. & Rush, A · 2017
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Efficient syntheses of diverse, medicinally relevant targets planned by computer and executed in the laboratory
Klucznik, T. et al · 2018
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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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A robotic platform for flow synthesis of organic compounds informed by ai planning
Coley, C. W. et al · 2019
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Molecular transformer: a model for uncertainty-calibrated chemical reaction prediction
Schwaller, P. et al · 2019
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Retrosynthesis prediction with conditional graph logic network
Dai, H., Li, C., Coley, C., Dai, B. & Song, L · 2019
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Root mean square layer normalization
Zhang, B. & Sennrich, R · 2019
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Evaluation metrics for single-step retrosynthetic models
Schwaller, P., Nair, V. H., Petraglia, R. & Laino, T · 2019
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Pytorch: An imperative style, high-performance deep learning library
Paszke, A. et al · 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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Fast Graph Representation Learning with PyTorch Geometric (2019)
Fey, M. & Lenssen, J. E · 2019
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Computational planning of the synthesis of complex natural products
Mikulak-Klucznik, B. et al · 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. & Godin, G · 2020
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Retro*: learning retrosynthetic planning with neural guided a* search
Chen, B., Li, C., Dai, H. & Song, L · 2020
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Aizynthfinder: a fast, robust and flexible open-source software for retrosynthetic planning
Genheden, S. et al · 2020
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Machine learning the ropes: principles, applications and directions in synthetic chemistry
Strieth-Kalthoff, F., Sandfort, F., Segler, M. H. & Glorius, F · 2020
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Data augmentation and pretraining for template-based retrosynthetic prediction in computer-aided synthesis planning
Fortunato, M. E., Coley, C. W., Barnes, B. C. & Jensen, K. F · 2020
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Retrosynthesis prediction with an interpretable deep-learning framework based on molecular assembly tasks
Wang, Y. et al · 2023
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Retrosynthesis prediction with local template retrieval
Xie, S. et al · 2023
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Retrosynthetic planning with dual value networks
Liu, G. et al · 2023
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Retro-fallback: retrosynthetic planning in an uncertain world
Tripp, A., Maziarz, K., Lewis, S., Segler, M. & Hernández-Lobato, J. M · 2023
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Retrosynthesis prediction using an end-to-end graph generative architecture for molecular graph editing
Zhong, W., Yang, Z. & Chen, C. Y.-C · 2023
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Molecule-edit templates for efficient and accurate retrosynthesis prediction
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“ring breaker”: neural network driven synthesis prediction of the ring system chemical space
Thakkar, A., Selmi, N., Reymond, J.-L., Engkvist, O. & Bjerrum, E. J · 2020
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Principal neighbourhood aggregation for graph nets
Corso, G., Cavalleri, L., Beaini, D., Liò, P. & Veličković, P · 2020
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Retroxpert: Decompose retrosynthesis prediction like a chemist
Yan, C. et al · 2020
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Molecule edit graph attention network: modeling chemical reactions as sequences of graph edits
Sacha, M. et al · 2021
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Deep retrosynthetic reaction prediction using local reactivity and global attention
Chen, S. & Jung, Y · 2021
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Dgl-lifesci: An open-source toolkit for deep learning on graphs in life science
Li, M. et al · 2021
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Influence of template size, canonicalization, and exclusivity for retrosynthesis and reaction prediction applications
Heid, E., Liu, J., Aude, A. & Green, W. H · 2021
Cited alongside, same era.
Sacha, M., Sadowski, M., Kozakowski, P., van Workum, R. & Jastrzębski, S · 2023
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Llama 2: Open foundation and fine-tuned chat models (2023)
Touvron, H. et al · 2023
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Jiang, A. Q. et al · 2023
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GQA: Training generalized multi-query transformer models from multi-head checkpoints
Ainslie, J. et al · 2023
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Towards foundational models for molecular learning on large-scale multi-task datasets
Beaini, D. et al · 2023
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Sigmoid loss for language image pre-training
Zhai, X., Mustafa, B., Kolesnikov, A. & Beyer, L · 2023
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Aizynth impact on medicinal chemistry practice at astrazeneca
Shields, J. D. et al · 2024
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Investigating the reliability and interpretability of machine learning frameworks for chemical retrosynthesis
Hastedt, F. et al · 2024
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Alignment is key for applying diffusion models to retrosynthesis
Laabid, N., Rissanen, S., Heinonen, M., Solin, A. & Garg, V · 2024
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Retrogfn: Diverse and feasible retrosynthesis using gflownets
Gaiński, P. et al · 2024
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Do chemformers dream of organic matter? evaluating a transformer model for multistep retrosynthesis
Westerlund, A. M. et al · 2024
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Retrosynthesis prediction enhanced by in-silico reaction data augmentation
Zhang, X., Mo, Y., Wang, W. & Yang, Y · 2024
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Retrosynthesis prediction with an iterative string editing model
Han, Y. et al · 2024
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When are ensembles really effective?
Theisen, R., Kim, H., Yang, Y., Hodgkinson, L. & Mahoney, M. W · 2024
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Re-evaluating retrosynthesis algorithms with syntheseus
Maziarz, K. et al · 2024
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Challenging complexity with simplicity: Rethinking the role of single-step models in computer-aided synthesis planning
Li, J., Lin, K., Pei, J. & Lai, L · 2024
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Readretro: natural product biosynthesis predicting with retrieval-augmented dual-view retrosynthesis
Kim, T. et al · 2024
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Models matter: The impact of single-step retrosynthesis on synthesis planning
Torren-Peraire, P. et al · 2024
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Aizynthfinder 4.0: developments based on learnings from 3 years of industrial application
Saigiridharan, L. et al · 2024
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Rsgpt: a generative transformer model for retrosynthesis planning pre-trained on ten billion datapoints
Deng, Y. et al · 2025
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Askcos: Open-source, data-driven synthesis planning
Tu, Z. et al · 2025
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An exploration of dataset bias in single-step retrosynthesis prediction
Tanovic, S., Wieczorek, E. & Duarte, F · 2025
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