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While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning.
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Is There No End to the Total Syntheses of Strychnine? Lessons Learned in Strategy and Tactics in Total Synthesis
Cannon, J. S. & Overman, L. E · 2012
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Zimmerman, P. M · 2013
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Neural-symbolic machine learning for retrosynthesis and reaction prediction
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Schneider, G · 2018
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Deep learning for chemical reaction prediction
Fooshee, D. et al · 2018
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Machine learning in computer-aided synthesis planning
Coley, C. W., Green, W. H. & Jensen, K. F · 2018
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Early industrial roots of green chemistry and the history of the bhc ibuprofen process invention and its quality connection
Murphy, M. A · 2018
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Development of Potent Pyrazolopyrimidinone-Based WEE1 Inhibitors with Limited Single-Agent Cytotoxicity for Cancer Therapy
Matheson, C. J., Casalvieri, K. A., Backos, D. S. & Reigan, P · 2018
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A generative model for electron paths (2019)
Bradshaw, J., Kusner, M. J., Paige, B., Segler, M. H. S. & Hernández-Lobato, J. M · 2019
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Molecular transformer: a model for uncertainty-calibrated chemical reaction prediction
Schwaller, P. et al · 2019
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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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Computational planning of the synthesis of complex natural products
Mikulak-Klucznik, B. et al · 2020
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Genheden, S. et al · 2020
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Scaling laws for neural language models
Kaplan, J. et al · 2020
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Algorithmic Discovery of Tactical Combinations for Advanced Organic Syntheses
Gajewska, E. P. et al · 2020
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Language models are few-shot learners
Brown, T. et al · 2020
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Synroute: A retrosynthetic planning software
Latendresse, M. et al · 2023
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Are large language models superhuman chemists?
Mirza, A. et al · 2024
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An automatic end-to-end chemical synthesis development platform powered by large language models
Ruan, Y. et al · 2024
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Large language models for causal hypothesis generation in science
Cohrs, K.-H., Díaz, E., Sitokonstantinou, V., Varando, G. & Camps-Valls, G · 2024
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Zimmermann, Y., Bazgir, A. & Blaiszik, B · 2024
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Kaplan, J. et al · 2020
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Tavakoli, M., Mood, A., Van Vranken, D. & Baldi, P · 2021
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Simultaneously improving reaction coverage and computational cost in automated reaction prediction tasks
Zhao, Q. & Savoie, B. M · 2021
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URL https://www.reaxys.com
Reaxys database (2024) · 2021
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Evaluating large language models trained on code
Chen, M. et al · 2021
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Clustering of synthetic routes using tree edit distance
Genheden, S., Engkvist, O. & Bjerrum, E · 2021
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Computational mechanistic study in organometallic catalysis: Why prediction is still a challenge
Fey, N. & Lynam, J. M · 2022
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Can llms generate diverse molecules? towards alignment with structural diversity (2024)
Jang, H., Jang, Y., Kim, J. & Ahn, S · 2024
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Silly Things Large Language Models Do With Molecules
Walters, P · 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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Tango*: Constrained synthesis planning using chemically informed value functions
Armstrong, D., Joncev, Z., Guo, J. & Schwaller, P · 2024
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Double-ended synthesis planning with goal-constrained bidirectional search
Yu, K. et al · 2024
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Constrained synthesis planning with disconnection-aware transformer and multi-objective search (2024)
Westerlund, A. M., Saigiridharan, L. & Genheden, S · 2024
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Dubey, A. et al · 2024
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Scaling llm test-time compute optimally can be more effective than scaling model parameters
Snell, C., Lee, J., Xu, K. & Kumar, A · 2024
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Design and Discovery of a Potent and Selective Inhibitor of Integrin α \alpha v β \beta 1
Sabat, M. et al · 2024
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Activating p53Y220C with a Mutant-Specific Small Molecule (2024)
Zhu, X. et al · 2024
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Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules
Barrett, R. & Westermayr, J · 2024
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Team, Q · 2024
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Electron flow matching for generative reaction mechanism prediction obeying conservation laws
Joung, J. F. et al · 2025
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Phan, L. et al · 2025
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Kumbhar, S. et al · 2025
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Deepseek-r1: Incentivizing reasoning capability in llms via reinforcement learning
Guo, D. et al · 2025
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From deepseek llm to deepseek r1
DeepSeek · 2025
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Gemini (language model)
DeepMind, G · 2025
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https://github.com/BerriAI/litellm
Litellm · 2025
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Model card and evaluations for claude models
Anthropic · 2025
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A simple similarity metric for comparing synthetic routes
Genheden, S. & Shields, J. D · 2025
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URL https://hai.stanford.edu/ai-index/2025-ai-index-report
The 2025 AI Index Report | Stanford HAI · 2025
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