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Retrosynthetic planning is a cornerstone of organic synthesis and drug discovery.
Computer-assisted analysis in organic synthesis
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On the art of compiling and using ’drug-like’ chemical fragment spaces
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Enantioselective synthesis of (r)-salmeterol employing an asymmetric henry reaction as the key step
Guo, Z.-L., Deng, Y.-Q., Zhong, S. & Lu, G · 2011
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Discovery of a potent and selective egfr inhibitor (azd9291) of both sensitizing and t790m resistance mutations that spares the wild type form of the receptor
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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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Retrosynthetic reaction prediction using neural sequence-to-sequence models
Liu, B. et al · 2017
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Neural-symbolic machine learning for retrosynthesis and reaction prediction
Segler, M. H. & Waller, M. P · 2017
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Proximal policy optimization algorithms
Schulman, J., Wolski, F., Dhariwal, P., Radford, A. & Klimov, O · 2017
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Attention is all you need
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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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A transformer model for retrosynthesis
Karpov, P., Godin, G. & Tetko, I. V · 2019
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Predicting retrosynthetic reactions using self-corrected transformer neural networks
Zheng, S., Rao, J., Zhang, Z., Xu, J. & Yang, Y · 2019
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Molecular transformer: a model for uncertainty-calibrated chemical reaction prediction
Schwaller, P. et al · 2019
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Rdchiral: An rdkit wrapper for handling stereochemistry in retrosynthetic template extraction and application
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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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Language models are few-shot learners
Brown, T. et al · 2020
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A graph to graphs framework for retrosynthesis prediction
Shi, C., Xu, M., Guo, H., Zhang, M. & Tang, J · 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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Learning graph models for retrosynthesis prediction
Somnath, V. R., Bunne, C., Coley, C., Krause, A. & Barzilay, R · 2021
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Retroprime: A diverse, plausible and transformer-based method for single-step retrosynthesis predictions
Wang, X. et al · 2021
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Gta: Graph truncated attention for retrosynthesis
Seo, S.-W. et al · 2021
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Design and synthesis of seh/hdac6 dual-targeting inhibitors for the treatment of inflammatory pain
Xu, H. et al · 2024
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Pubchem 2025 update
Kim, S. et al · 2024
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Deepseekmath: Pushing the limits of mathematical reasoning in open language models
Shao, Z. et al · 2024
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Dfm: Dialogue foundation model for universal large-scale dialogue-oriented task learning
Chen, Z. et al · 2025
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Deepseek-r1 incentivizes reasoning in llms through reinforcement learning
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Graph neural network for higher-order dependency networks
Jin, D. et al · 2022
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Root-aligned smiles: a tight representation for chemical reaction prediction
Zhong, Z. et al · 2022
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Retroformer: Pushing the limits of end-to-end retrosynthesis transformer
Wan, Y., Hsieh, C.-Y., Liao, B. & Zhang, S · 2022
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Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction
Tu, Z. & Coley, C. W · 2022
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G 2 retro as a two-step graph generative models for retrosynthesis prediction
Chen, Z., Ayinde, O. R., Fuchs, J. R., Sun, H. & Ning, X · 2023
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Achiam, J. et al · 2023
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Advanced version of gemini with deep think officially achieves gold-medal standard at the international mathematical olympiad (2025)
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Developing chemdfm as a large language foundation model for chemistry
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Intern-s1: A scientific multimodal foundation model
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Design, synthesis, and biological evaluation of selective sting synergists that enhance cgamp-sting pathway activation without inherent agonist activity
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Generative verifiers: Reward modeling as next-token prediction
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Inference-time scaling for generalist reward modeling
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Reward reasoning models
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Yang, A. et al · 2025
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Developing chemmllm as a multimodal large language model for chemistry
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