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Théo A. Neukomm

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2025
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  - journals/ncs/MacKnightBRGNG25
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Robert MacKnight, Daniil A. Boiko, Jose Emilio Regio, Liliana C. Gallegos, Théo A. Neukomm, Gabe Gomes:
Rethinking chemical research in the age of large language models. Nat. Comput. Sci. 5(9): 715-726 (2025)
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  - journals/corr/abs-2503-08537
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Andres M. Bran, Théo A. Neukomm, Daniel P. Armstrong, Zlatko Joncev, Philippe Schwaller:
Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation. CoRR abs/2503.08537 (2025)
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Théo A. Neukomm, Zlatko Joncev, Philippe Schwaller:
Teaching Language Models Mechanistic Explainability Through Arrow-Pushing. CoRR abs/2512.05722 (2025)

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