Zobrazeno 1 - 10
of 2 986
pro vyhledávání: '"Salazar, Luis A"'
With the establishment of machine learning (ML) techniques in the scientific community, the construction of ML potential energy surfaces (ML-PES) has become a standard process in physics and chemistry. So far, improvements in the construction of ML-P
Externí odkaz:
http://arxiv.org/abs/2407.15175
Uncertainty quantification (UQ) to detect samples with large expected errors (outliers) is applied to reactive molecular potential energy surfaces (PESs). Three methods - Ensembles, Deep Evidential Regression (DER), and Gaussian Mixture Models (GMM)
Externí odkaz:
http://arxiv.org/abs/2402.17686
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate potential energy surfaces is limited by the exponential sca
Externí odkaz:
http://arxiv.org/abs/2309.16491
Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed-phase for various experimental observables ranging from spectroscopy
Externí odkaz:
http://arxiv.org/abs/2304.12973
Artificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of potential energy surfaces (PES) and spectroscopic predictions. This perspec
Externí odkaz:
http://arxiv.org/abs/2209.11581
Autor:
Töpfer, Kai, Pasti, Andrea, Das, Anuradha, Salehi, Seyedeh Maryam, Vazquez-Salazar, Luis Itza, Rohrbach, David, Feurer, Thomas, Hamm, Peter, Meuwly, Markus
The spectroscopy and structural dynamics of a deep eutectic mixture (KSCN/acetamide) with varying water content is investigated from 2D IR (with the C-N stretch vibration of the SCN$^-$ anions as the reporter) and THz spectroscopy. Molecular dynamics
Externí odkaz:
http://arxiv.org/abs/2207.08529
The value of uncertainty quantification on predictions for trained neural networks (NNs) on quantum chemical reference data is quantitatively explored. For this, the architecture of the PhysNet NN was suitably modified and the resulting model was eva
Externí odkaz:
http://arxiv.org/abs/2207.06916
Autor:
Dalla, Erica, Papanicolaou, Michael, Park, Matthew D., Barth, Nicole, Hou, Rui, Segura-Villalobos, Deisy, Valencia Salazar, Luis, Sun, Dan, Forrest, Alistair R.R., Casanova-Acebes, Maria, Entenberg, David, Merad, Miriam, Aguirre-Ghiso, Julio A.
Publikováno v:
In Cell 14 November 2024 187(23):6631-6648
Autor:
Márquez-Mosquera, Lucía, Madero, Lucia, Esteve, María, Monfort, David, Varela, Pilare, Vega, Pablo, Martínez, Guillermo Alcaín, Rodriguez-Lago, Iago, García-Bosh, Orlando, Pérez Calle, Jose Lázaro, Merino, Olga, Sierra Ausin, Mónica, Tardillo, Carlos, Lorente Poyatos, Rufo, Fernandez-Salazar, Luis Ignacio, García Sepulcre, Mariana Fe, Bermejo, Fernando, Arce, Nuria Maroto, Bujanda, Luis, Riera, Joan, Ber, Yolanda, Ponferrada Díaz, Ángel, BasCutrina, Francesc, Martinez Montiel, Pilar, Ramos, Laura, Llaó, Jordina, Barreiro- de Acosta, Manuel, Rodriguez Gutierrez, Cristina, Muñoz, Fernando, Sese, Eva, Blat, Rosa, Huguet, Jose M., Marín-Jiménez, Ignacio, Martínez-Flores, Carlos, Van Domselaar, Manuel, Lucendo, Alfredo J., Ginard, Daniel, Menacho, Margarita, Marcos, Noemí Manceñido, Almela, Pedro, de la Piscina, Patricia Ramirez, Argüelles-Arias, Federico, Vilafranca, Carmen Muñoz, Peña, Elena, Alvarez, Pau Gilabert, Santos Fernández, Javier, Coronel, Ana Fuentes, Hernández Villalba, Luis, Andres, Pilar Robledo, Martínez Perez, Teresa, Legido Gil, Jesús, Fernandez, Hipólito, Castillo Regalado, Edgar, Buendía, Lidia, Trapero Martinez, Ana María, Leal, Carles, Miyashiro, Eduardo Iyo, García Herola, Antonio, Frago, Santiago, Novella Duran, María Teresa, Navas López, Victor Manuel, de Prado, Isabel Nicolás, Bebia, Paloma, Botella, Belén, Muñoz, Rosa Ana, Gargallo-Puyuelo, Carla J., Ricart, Elena, Iglesias, Eva, de Francisco, Ruth, Gisbert, Javier P., Taxonera, Carlos, Mañosa, Miriam, Aguas Peris, Mariam, Navarrete-Muñoz, Eva María, Sanahuja, Ana, Guardiola, Jordi, Mesonero, Francisco, Rivero Tirado, Montserrat, Barrio, Jesús, Vera Mendoza, Isabel, de Castro Parga, Luisa, García-Planella, Esther, Calvet, Xavier, Martín Arranz, María Dolores, García, Santiago, Sicilia, Beatriz, Carpio, Daniel, Domenech, Eugeni, Gomollón, Fernando
Publikováno v:
In Clinical Gastroenterology and Hepatology November 2024 22(11):2280-2290
Autor:
Roman, Enriqueta ⁎, Barrio, Josefa, Cilleruelo, Maria Luz, Torres, Ricardo, Almazán, Vega, Coronel, Cristobal, Espin, Beatriz, Martinez-Ojinaga, Eva, Solís, David Perez, Moreno, Maria Antonia, Reyes, Joaquín, Salazar, Luis Fernandez, Farrais, Sergio, Castillejo, Gemma, Fontanillas, Noelia, Noguerol, Mar, Prieto, Alicia, Donat, y Ester
Publikováno v:
In Anales de Pediatría (English Edition) October 2024 101(4):267-277