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Theoretical and Computational Chemistry

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Yasmine Nahal

2 results in Authors: Yasmine Nahal

Theoretical and Computational Chemistry

Human-in-the-loop active learning for goal-oriented molecule generation

Yasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski

Version 1 posted 08 August 2024

625

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Theoretical and Computational Chemistry

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski, Ola Engkvist

Version 1 posted 14 May 2024

1,262

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1

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