Miguel Gallegos

Publication Activity (10 Years)

Years Active: 2021-2024
Publications (10 Years): 16

Top Topics

Machine Learning

Molecular Dynamics

Top Venues

Journal of chemical information and modeling

The Journal of chemical physics

Molecules (Basel, Switzerland)

Journal of computational chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling (2024)
Miguel Gallegos, Valentin Vassilev-Galindo, Igor Poltavsky, Angel Martin Pendás, Alexandre Tkatchenko
Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors. Nature communications 15 (1) (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Miguel Gallegos, Angel Martin Pendás
Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges. Journal of chemical information and modeling (2023)
Andrea Echeverri, Miguel Gallegos, Tatiana Gómez, Angel Martin Pendás, Carlos Cardenas
Calculation of the ELF in the excited state with single-determinant methods. The Journal of chemical physics 158 (17) (2023)
Miguel Gallegos, Daniel Barrena-Espés, José Manuel Guevara-Vela, Tomás Rocha-Rinza, Angel Martin Pendás
A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives. Molecules (Basel, Switzerland) 27 (18) (2022)
Miguel Gallegos, José Manuel Guevara-Vela, Angel Martin Pendás
NNAIMQ: A neural network model for predicting QTAIM charges. The Journal of chemical physics 156 (1) (2022)
Miguel Gallegos, Aurora Costales Castro, Angel Martin Pendás
A real space picture of the role of steric effects in S N 2 reactions. Journal of computational chemistry 43 (11) (2022)
Fernando Jiménez-Grávalos, Miguel Gallegos, Angel Martin Pendás, Konstantin Yu Zhizhin
Challenging the electrostatic σ-hole picture of halogen bonding using minimal models and the interacting quantum atoms approach. Journal of computational chemistry 42 (10) (2021)
José Manuel Guevara-Vela, Miguel Gallegos, Mónica A Valentín-Rodríguez, Aurora Costales Castro, Tomás Rocha-Rinza, Angel Martin Pendás
On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds. Molecules (Basel, Switzerland) 26 (14) (2021)
Miguel Gallegos, Aurora Costales Castro, Angel Martin Pendás
Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture*. Chemphyschem : a European journal of chemical physics and physical chemistry 22 (8) (2021)