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4 results in Authors: Álvaro Vázquez-Mayagoitia

Materials Science

Gaussian Approximation Potentials for Accurate Thermal Properties of Two-Dimensional Materials

Tuğbey Kocabaş, Murat Keceli, Álvaro Vázquez-Mayagoitia, Cem Sevik

Version 1 posted 25 January 2023

482

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Theoretical and Computational Chemistry

Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity

Jeremy Feinstein, ganesh sivaraman, Kurt Picel, Brian Peters, Alvaro Vazquez-Mayagoitia, Arvind Ramanathan, Margaret MacDonell, Ian Foster, Eugene Yan

Version 1 posted 15 April 2021

544

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Physical Chemistry

Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space

Leonardo Medrano Sandonas, Johannes Hoja, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., Alexandre Tkatchenko

Version 1 posted 18 October 2021

374

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1

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Theoretical and Computational Chemistry

A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

ganesh sivaraman, Nicholas Jackson, Benjamin Sanchez-Lengeling, Alvaro Vazquez-Mayagoitia, Alan Aspuru-Guzik, Venkatram Vishwanath, Juan de Pablo

Version 1 posted 30 September 2019

1,804

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1

Citations