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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Working Paper

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Angelica Chen

3 results in Authors: Angelica Chen

Theoretical and Computational Chemistry

aweSOM: a GNN-based Site-of-Metabolism Predictor with Aleatoric and Epistemic Uncertainty Estimation

Roxane Axel Jacob, Oliver Wieder, Ya Chen, Angelica Mazzolari, Andreas Bergner, Klaus-Juergen Schleifer, Johannes Kirchmair

Version 3 posted 08 April 2025

366

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Theoretical and Computational Chemistry

Inconsistency of LLMs in Molecular Representations

Bing Yan, Angelica Chen, Kyunghyun Cho

Version 1 posted 16 December 2024

482

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Biological and Medicinal Chemistry

FAME.AL: Site-of-metabolism prediction with active learning

Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Giulio Vistoli, Thierry Langer, Filip Miljković, Johannes Kirchmair

Version 1 posted 03 October 2023

358

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