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Author

André C. P. L. F. de Carvalho

2 papers indexed here

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Open access Sep 2022

Model interpretation using improved local regression with variable importance

One of the main limitations for the trust in the use of machine learning models is the understanding of how they produce their predictions. This limitation is related to an increasing demand for transparency in decision-making. Interpretability refers to how well a user can understand the model’s decision-making proces...

G. Y. Shimizu, Rafael Izbicki, Fernando Rezende Zagatti et al. · 3 citations
Open access Sep 2026

Zn2 + Coordination and Ligand-Exchange Dynamics in a ZnCl2-Based Deep Eutectic Electrolyte from Machine-Learning Molecular Dynamics

The Zn2+ coordination shell in ZnCl2-based battery electrolytes is far more dynamic than its time-averaged structure suggests. Using a machine-learning force field (MACE) fine-tuned with density functional theory data, we simulate nanosecond-scale molecular dynamics of a ZnCl2:urea:H2O deep eutectic electrolyte acros...

E. Fileti, Davi Fileti, André C. P. L. F. de Carvalho et al. · 0 citations

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