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Theoretical and Computational Chemistry

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Annie Westerlund

5 results in Authors: Annie Westerlund

Theoretical and Computational Chemistry

Data-driven approaches for identifying hyperparameters in multi-step retrosynthesis

Annie Westerlund, Bente Barge, Lewis Mervin, Samuel Genheden

Version 1 posted 29 May 2023

264

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Theoretical and Computational Chemistry

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

Helen Lai, Christos Kannas, Alan Kai Hassen, Emma Rydholm, Annie Westerlund, Djork-Arné Clevert, Mike Preuss, Samuel Genheden

Version 2 posted 08 October 2024

254

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Theoretical and Computational Chemistry

Investigations into the efficiency of computer-aided synthesis planning

Peter B.R. Hartog, Annie M. Westerlund, Igor V. Tetko, Samuel Genheden

Version 1 posted 14 October 2024

131

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Theoretical and Computational Chemistry

Constrained synthesis planning with disconnection-aware transformer and multi-objective search

Annie M. Westerlund, Lakshidaa Saigiridharan, Samuel Genheden

Version 1 posted 24 May 2024

360

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Theoretical and Computational Chemistry

Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis

Annie M. Westerlund, Siva Manohar Koki, Supriya Kancharla, Alessandro Tibo, Lakshidaa Saigiridharan, Rocío Mercado, Samuel Genheden

Version 1 posted 21 September 2023

853

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1

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