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Matheus O. Bispo

3 results in Authors: Matheus O. Bispo

Theoretical and Computational Chemistry

Accelerating Molecular Dynamics Simulations Using Socket-Based Inter-Process Communication

Matheus O. Bispo, Mario Barbatti

Version 1 posted 03 October 2024

183

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Theoretical and Computational Chemistry

ULaMDyn: Enhancing Excited-State Dynamics Analysis Through Streamlined Unsupervised Learning

Max Pinheiro Jr., Matheus O. Bispo, Rafael S. Mattos, Mariana Telles do Casal, Bidhan Chandra Garain, Josene M. Toldo, Saikat Mukherjee, Mario Barbatti

Version 1 posted 21 October 2024

219

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Theoretical and Computational Chemistry

Enhancing Uncertainty Quantification in Molecular Machine Learning: A Comparative Study of Deep Evidential Regression and Ensembles with Posthoc Calibration

BIDHAN CHANDRA GARAIN, Max Pinheiro Jr., Matheus O. Bispo, Mario Barbatti

Version 1 posted 26 February 2025

264

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