Design of New Dispersants Using Machine Learning and Visual Analytics

Artificial intelligence (AI) is an emerging technology that is revolutionizing the discovery of new materials. One key application of AI is virtual screening of chemical libraries, which enables the accelerated discovery of materials with desired properties. In this study, we developed computational models to predict the dispersancy efficiency of oil and lubricant additives, a critical property in their design that can be estimated through a quantity named blotter spot. We propose a comprehensive approach that combines machine learning techniques with visual analytics strategies in an interactive tool that supports domain experts’ decision-making. We evaluated the proposed models quantitatively and illustrated their benefits through a case study. Specifically, we analyzed a series of virtual polyisobutylene succinimide (PIBSI) molecules derived from a known reference substrate. Our best-performing probabilistic model was Bayesian Additive Regression Trees (BART), which achieved a mean absolute error of (Formula presented.) and a root mean square error of (Formula presented.), as estimated through 5-fold cross-validation. To facilitate future research, we have made the dataset, including the potential dispersants used for modeling, publicly available. Our approach can help accelerate the discovery of new oil and lubricant additives, and our interactive tool can aid domain experts in making informed decisions based on blotter spot and other key propertie

RespiratorycareinCovid-19

Antecedentes: El COVID-19 forma parte de la familia de los virus conocida como Coronaviridae. El nuevo patógeno -coronavirus del subgénero Sarbecovirus se denominó inicialmente como el nuevo coronavirus (2019-nCoV); fue identificado en un brote de neumonía en Wuhan. Los pacientes desarrollan alteraciones en el sistema respiratorio, pudiendo llegar a padecer neumonía severa, edema pulmonar o síndrome de dificultad respiratoria aguda. Objetivo: Revisar la evidencia científica disponible relacionada con el cuidado del sistema respiratorio, estableciendo pautas generales de tratamiento. Métodos: Revisión narrativa de la literatura. Se realizó una búsqueda, selección y revisión de artículos originales y secundarios escritos en inglés o espa˜nol, en las diferentes bases de datos: NCBI, CENTRAL, MEDLINE y EMBASE, publicados hasta marzo del 2020. Resultados: No se ha definido un tratamiento específico ante la nueva enfermedad, teniendo como principal medida terapéutica el control sintomático. Se recomienda utilizar elementos de bioseguridad: gafas, gorros, guantes, bata larga impermeable, tapabocas de alta eficiencia en personal sanitario (FFP2 o N95). En el paciente sintomático, utilizar tapabocas quirúrgico, jabón hospitalario, toallas de papel y alcohol al 70% o isopropílico. Utilizar oxígeno mediante sistemas de bajo flujo. En ventilación mecánica, programar modos VCP o VCV, Vt 4-6 ml/kg, Fr ≤ 35, FiO2 para PaO2 de 60 mmHg o SpO2 de 92-96%, PEEP 12-17 cmH2O, ventilación prono si PAFI ≤ 150 con una relación 16/8 o 18/6, óxido nítrico 5-20 ppm.Conclusiones: Usar equipos de bioseguridad con el fin de interrumpir la transmisión. En hipoxemia, utilizar sistemas de oxigenoterapia a bajo flujo. Usar estrategias de protección pulmonar, disminución de volúmenes corrientes, presiones de meseta y frecuencias respiratorias, implementación de valores de PEEP elevados, bajos valores de presión de conducción y ventilación en prono, los cuales han demostrado mejoraría en la hipoxemia y la sobrevida en pacientes con síndrome de dificultad respiratoria aguda.Background: COVID-19 is part of the family of viruses known as Coronaviridae. The new pathogen -coronavirus of the subgenus Sarbecovirus was initially named as a novel coronavirus (2019-nCoV), identified in a pneumonia outbreak in Wuhan. Patients developed alterations in the respiratory system leading to severe pneumonia, pulmonary oedema, and acute respiratory distress syndrome. Objective: To review the available scientific evidence related to the care of the respiratory system in order to establish general treatment guidelines. Methods: Narrative review of the literature was carried out that included a search, selection, and review of original and secondary articles written in English or Spanish in the different databases: NCBI, CENTRAL, MEDLINE and EMBASE published up to March 2020. Results: No specific treatment for the new disease has been defined, with symptomatic control as the main therapeutic measure. The use of biosecurity elements, such as goggles, hats, gloves, long waterproof aprons, high efficiency masks for healthcare personnel (FFP2 or N95) is recommended. In symptomatic patients use surgical masks, hospital soap, paper towels, and 70% alcohol or isopropyl alcohol. Use oxygen through low flow systems. A mechanical ventilation program in VCP or VCV modes, Vt 4-6 ml/Kg, Fr ≤ 35, FiO2 for PaO2 = 60 mmHg or SpO2 92-96%, PEEP 12-17 cmH2O, prone ventilation if PAFI ≤ 150 with ratio 16/8 or 18/6, nitric oxide 5-20 ppm. Conclusions: Use biosecurity equipment in order to prevent transmission. In hypoxaemia use low flow oxygen therapy systems. Use lung protection strategies, decrease in tidal volumes, plateau pressures and respiratory rates, plus implementation of high PEEP values, low conduction pressure values and prone ventilation. These have been shown to improve hypoxaemia and survival in patients with acute respiratory distress syndrome. © 2020 Asociaci´on Colombiana de Medicina Cr´ıtica y Cuidado lntensivo. Published by Elsevier Espa˜na, S.L.U. All rights reserved