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Papers matching “chemical reasoning” 5

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Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration
2025 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

Alan Kai Hassen, Andrius Bernatavicius, Antonius P. A. Janssen, Mike Preuß, Gerard J. P. van Westen, Djork-Arné Clevert

0

citations
Multi-fidelity graph neural networks for predicting toluene/water partition coefficients
2025 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

Thomas Nevolianis, Jan G. Rittig, Alexander Mitsos, Kai O. Leonhard

8

citations
Multi-fidelity graph neural networks for predicting toluene/water partition coefficients
2025 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

Thomas Nevolianis, Jan G. Rittig, Alexander Mitsos, Kai O. Leonhard

3

citations
Quantification of the Spectral Variability of Ore-Bearing Granodiorite under Supervised and Semisupervised Conditions: An Upscaling Approach
2021 Journal of Spectroscopy article Computer Science Geochemistry and Geologic Mapping Open access

Yaron Ogen, Michael Denk, Cornelia Glaesser, Holger Eichstaedt, René Kahnt, Ralf Loeser, +5 more

3

citations
An AI-integrated pharmacophore and transcriptomic framework for rapid discovery of therapeutic leads for ischemic stroke
2026 Targetome article Computer Science Computational Drug Discovery Methods Open access

Jinran Li, Zheng Zhou, Yongjun Zhao, Sai Liu, Long Chen, Yiting Shi, +8 more

0

citations

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