Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework

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Suman, Divya (ORCID:0009000914838959), Nigam, Jigyasa (ORCID:0000000168574332), Saade, Sandra (ORCID:0009000861630758), Pegolo, Paolo (ORCID:0000000314918229), Türk, Hanna, Zhang, Xing, Chan, Garnet (ORCID:0000000180096038), Ceriotti, Michele (ORCID:0000000325712832). 2025-06-25. Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework. https://doi.org/10.1021/acs.jctc.5c00522

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