Novel machine learning insights into the QM7b and QM9 quantum mechanics datasets.

This paper (i) explores the internal structure of two quantum mechanics datasets (QM7b, QM9), composed of several thousands of organic molecules and described in terms of electronic properties, and (ii) further explores an inverse design approach to molecular design consisting of using machine learning methods to approximate the atomic composition of molecules, using QM9 data. Understanding the structure and characteristics of this kind of data is important when predicting the atomic composition from physical-chemical properties in inverse molecular designs. Intrinsic dimension analysis, clustering, and outlier detection methods were used in the study. They revealed that for both datasets the intrinsic dimensionality is several times smaller than the descriptive dimensions. The QM7b data is composed of well-defined clusters related to atomic composition. The QM9 data consists of an outer region predominantly composed of outliers, and an inner, core region that concentrates clustered inliner objects. A significant relationship exists between the number of atoms in the molecule and its outlier/inliner nature. The spatial structure exhibits a relationship with molecular weight. Despite the structural differences between the two datasets, the predictability of variables of interest for inverse molecular design is high. This is exemplified by models estimating the number of atoms of the molecule from both the original properties and from lower dimensional embedding spaces. In the generative approach the input is given by a set of desired properties of the molecule and the output is an approximation of the atomic composition in terms of its constituent chemical elements. This could serve as the starting region for further search in the huge space determined by the set of possible chemical compounds. The quantum mechanic's dataset QM9 is used in the study, composed of 133,885 small organic molecules and 19 electronic properties. Different multi-target regression approaches were considered for predicting the atomic composition from the properties, including feature engineering techniques in an auto-machine learning framework. High-quality models were found that predict the atomic composition of the molecules from their electronic properties, as well as from a subset of only 52.6% size. Feature selection worked better than feature generation. The results validate the generative approach to inverse molecular design.

Evaluation and Selection of Video Stabilization Techniques for UAV-Based Active Infrared Thermography Application.

Unmanned Aerial Vehicles (UAVs) that can fly around an aircraft carrying several sensors, e.g., thermal and optical cameras, to inspect the parts of interest without removing them can have significant impact in reducing inspection time and cost. One of the main challenges in the UAV based active InfraRed Thermography (IRT) inspection is the UAV's unexpected motions. Since active thermography is mainly concerned with the analysis of thermal sequences, unexpected motions can disturb the thermal profiling and cause data misinterpretation especially for providing an automated process pipeline of such inspections. Additionally, in the scenarios where post-analysis is intended to be applied by an inspector, the UAV's unexpected motions can increase the risk of human error, data misinterpretation, and incorrect characterization of possible defects. Therefore, post-processing is required to minimize/eliminate such undesired motions using digital video stabilization techniques. There are number of video stabilization algorithms that are readily available; however, selecting the best suited one is also challenging. Therefore, this paper evaluates video stabilization algorithms to minimize/mitigate undesired UAV motion and proposes a simple method to find the best suited stabilization algorithm as a fundamental first step towards a fully operational UAV-IRT inspection system.

[Detección y caracterización molecular de virus respiratorios causantes de infección respiratoria aguda en población adulta].

INTRODUCTION: Acute respiratory infections are one of the main causes of morbidity and mortality in older adults and patients with chronic diseases. Among the responsible etiological agents are human respiratory viruses, such as: respiratory syncytial virus, parainfluenza virus and metapneumovirus. OBJECTIVE: To carry out a differential diagnostic study of respiratory viruses circulating and co-circulating in an adult population. METHODS: A pilot study was conducted in patients older than 18 years, who presented signs and symptoms suggestive of acute respiratory infection and whose clinical picture did not exceed 15 days of evolution; end-point polymerase chain reaction assays were performed with the use of specific oligonucleotides for molecular diagnosis. RESULTS: 72 specimens of patients with an age of 51.33 ± 19.33 years, with a predominance of females (4.5:1); original inhabitants of Mexico City; only 22 were positive for respiratory viruses, being mostly metapneumovirus infections. CONCLUSIONS: The knowledge of the circulating viral strains in the population will allow to determine changes that can declare an epidemiological alert leading to the best decision making for the benefit of the patients.

INTRODUCCIÓN: Las infecciones respiratorias agudas son una de las principales causas de morbimortalidad en adultos mayores y pacientes con enfermedades crónicas. Dentro de los agentes etiológicos responsables se encuentran los virus respiratorios humanos, tales como: virus sincitial respiratorio, virus parainfluenza y metapneumovirus. OBJETIVO: Realizar un estudio de diagnóstico diferencial de virus respiratorios que circulan y cocirculan en una población adulta. MÉTODO: Se realizó un estudio tipo piloto en pacientes mayores de 18 años, que presentaron signos y síntomas sugestivos de infección respiratoria aguda y cuyo cuadro clínico no sobrepasara los 15 días de evolución; se realizaron ensayos de reacción en cadena de la polimerasa de punto final con el uso de oligonucleótidos específicos para el diagnóstico molecular. RESULTADOS: Se tipificaron 72 especímenes de pacientes con una edad de 51.33 ± 19.33 años, con predominio del sexo femenino (4.5:1); originarios en su totalidad de la Ciudad de México; solo 22 fueron positivos para virus respiratorios, siendo en su mayoría infecciones por metapneumovirus. CONCLUSIONES: El conocimiento de las cepas virales circulantes en la población permitirá determinar cambios que puedan declarar una alerta epidemiológica llevando a la mejor toma de decisiones en beneficio de los pacientes.

Detection and molecular characterization of respiratory viruses that cause acute respiratory infection in the adult population.

INTRODUCTION: Acute respiratory infections are one of the main causes of morbidity and mortality in older adults and patients with chronic diseases. Among the responsible etiological agents are human respiratory viruses, such as: respiratory syncytial virus, parainfluenza virus and metapneumovirus. OBJECTIVE: To carry out a differential diagnostic study of respiratory viruses circulating and co-circulating in an adult population. METHODS: A pilot study was conducted in patients older than 18 years, who presented signs and symptoms suggestive of acute respiratory infection and whose clinical picture did not exceed 15 days of evolution; end-point polymerase chain reaction assays were performed with the use of specific oligonucleotides for molecular diagnosis. RESULTS: 72 specimens of patients with an age of 51.33 ± 19.33 years, with a predominance of females (4.5:1); original inhabitants of Mexico City; only 22 were positive for respiratory viruses, being mostly metapneumovirus infections. CONCLUSIONS: The knowledge of the circulating viral strains in the population will allow to determine changes that can declare an epidemiological alert leading to the best decision making for the benefit of the patients.

From Romanticism and fiction to reality: Dippel, Galvani, Aldini and "the Modern Prometheus". Brief history of nervous impulse / Del romanticismo y la ficción a la realidad: Dippel, Galvani, Aldini y «el moderno Prometeo¼. Breve historia del impulso nervioso.

Mary Wollstonecraft Godwin, better known as Mary Shelley, and her romantic vision of the world gave life to an endless progeny of literacy stories; also originated the myth of the mortal creator who generate life from science. Unexpectedly the history has been considered as a myth, due to acts grounded in facts of certain "truthful;" such were galvanism and the study of the electrical potential in living beings by the two Italian physicians: Luigi Galvani and Giovanni Aldini. Also, is possible to proclaim direct influence on the work by the European folklore surrounding the theologian, alchemist Johann Konrad Dippel and physician who habited the Frankenstein's Castle from his birth, and further developing the "life elixir." The similarities between the novel and the life of the three historical figures suggests that Mary Shelley, belonging to a socially graceful and educated class, was aware of the scientific dispute over the understanding of electricity. Shelley's creative world, full of gothic and romantic hues, shows direct influence of alchemy speaking of the "spark of life" as well as works published by Galvani and Aldini.

Mary Wollstonecraft Godwin (1797-1851), mejor conocida como Mary Shelley, con su visión romántica del mundo dio vida a una progenie interminable de historias en la literatura, y su escrito originó el mito del creador mortal que da vida a partir de la ciencia. Aunque parezca sorprendente, la historia ha llegado a considerarse un mito debido a los actos fundamentados en hechos de cierta forma «verídicos¼ que ayudaron a su origen, como fueron el galvanismo y el estudio del potencial eléctrico en los seres vivos llevados a cabo por dos italianos: Luigi Galvani y Giovanni Aldini. De igual manera, es posible aseverar la influencia directa sobre la obra por parte del folklore europeo de la época que rodeaba al teólogo, alquimista y médico Johann Konrad Dippel, quien hábitó el Castillo Frankenstein desde su nacimiento y además desarrollo el «elixir de la vida¼. La similitud que existe entre la novela y la vida de los tres personajes históricos hace pensar que la autora Mary Shelley, al pertenecer a una clase socialmente agraciada y educada, tuvo conocimiento de la disputa científica por el entendimiento de la energía eléctrica. El mundo creativo de Shelley, lleno de matices góticos y románticos, demuestra influencia directa de la alquimia al hablar de la «chispa de la vida¼, así como de los trabajos publicados por Galvani y Aldini.

[Implicaciones psiquiátricas y neurológicas en la literatura shakespeariana. Breve análisis].

William Shakespeare (1564-1616) is with no doubt one of the most prolific literary artists of all times; in addition to being an eminent playwright, his works reflect arguments that express medical knowledge, allude to concise descriptions that are relevant to medical practice of that time, and even to current medicine. He wrote between 35 and 38 plays, six lyric works and 154 sonnets (approximately) where finding little more than 700 references to medicine of those days is possible. For this reason, different scholars have analyzed the medical concepts within the Shakespearean literature; some agree that these may be the result of studies of his own, while others suggest that Shakespeare repeated the medical knowledge of some "men of wisdom" of his time. It should be mentioned that the author's contemporary London society lived in an overpopulated, nauseating, sexually promiscuous city that was plagued by pests and waste and continually besieged by epidemics whose treatments many times caused greater evil than benefit (for example, lead-based make-up). Some biographers credit syphilis, alcohol, and depression as the source of Shakespeare's creative production. Despite the myriad of authors who have analyzed the insinuations about medicine in Shakespeare's dramatic accounts, Sigmund Freud (1856-1939) is perhaps the most important; throughout his career he carried out a substantial analysis of the English playwright's works owing to his passion for literature and for this author.

William Shakespeare (1564-1616) es sin duda uno de los artistas literarios más prolíficos de todos los tiempos. Además de ser un dramaturgo eminente, en sus obras podemos encontrar descripciones relativas a la práctica médica de la época e incluso de la medicina actual. Escribió entre 35 y 38 piezas teatrales, seis obras líricas y 154 sonetos (aproximadamente), en los que es posible encontrar poco más de 700 referencias a la medicina de su tiempo. Por tal motivo, diversos estudiosos han analizado los conceptos médicos en la literatura shakesperiana; algunos coinciden en que puede ser el resultado de su estudio, mientras que otros indican que Shakespeare repitió el conocimiento médico de algunos "hombres de saber" de su tiempo. Cabe mencionar que la sociedad londinense contemporánea al autor vivía en una ciudad sobrepoblada, nauseabunda, sexualmente promiscua y atestada de plagas y desechos, que continuamente era asediada por epidemias, cuyos tratamientos muchas veces ocasionaban un mal mayor a su beneficio (por ejemplo, el maquillaje de plomo). Algunos biógrafos dan crédito a la sífilis, el alcohol y la depresión como origen de la producción creativa de Shakespeare. Aun cuando un sinfín de autores se han dado a la tarea de examinar las alusiones sobre medicina en los relatos dramáticos de Shakespeare, Sigmund Freud (1856-1939) fue quizás el más importante; a lo largo de su carrera elaboró un análisis sustancial de las obras del dramaturgo inglés debido a su pasión por la literatura y hacia este artista.

Evidence That Strain-Rate Softening Is Not Necessary for Material Instability Patterns.

Strain-rate softening has been associated with a wide variety of material instabilities, from the Portevin-Le Chatelier effect in metal alloys to stick-slip motion in crust faults. Dynamic instability patterns have been recently discovered in brittle porous media: diffused, oscillatory, and erratic compaction. Using model simulations inspired by experiments with puffed rice, we question the link between these dynamic patterns and strain-rate sensitivity in such media. An important feature of our model is that it can recover strain-rate softening as an emergent phenomenon, without imposing it a priori at its microstructural scale. More importantly, the model also demonstrates that the full range of dynamic patterns can develop without presenting macroscopic strain-rate softening. Based on this counterexample model, we therefore argue that strain-rate softening should not be taken as a necessary condition for the emergence of instability patterns. Our findings in brittle porous media have implications on models that require strain-rate softening to explain earthquake and metal alloy instabilities.

[Haloperidol poisoning in pediatric patients]. / Intoxicación por haloperidol en el paciente pediátrico.

Exposing a child to a potentially toxic substance is an uncommon cause of consultation in childhood. Poisoning by drugs in this age group is commonly due to improper administration by parents or error in dosage by the doctor; also ingestion at own initiative, i.e. self-poisoning. CASE REPORT: A 11 years-old male, drowsy, unresponsive, with bradypsychia, assisted ambulation without increased support arch, resting tremor; obeying orders without verbal response, isochoric pupils, difficulty opening the eyes without facial asymmetry, muscle contracture of platysma, increased muscle tone, tendon reflexes slightly increased, arrhythmic heart sounds without murmurs. On interrogation, the subject mentioned his own decision to ingest about 0.7-0.9 mg of haloperidol (0.35-0.45 ml / 7-9 drops). Laboratory studies: BUN 12 mg/dl; creatinine 0.5 mg/dl; Na 140 mmol/l; K 3.38 mmol/l; Cl 100.2 mmol/l; LDH 363 U/l; CK 130 U/l; CK-MB 13 U/l. Electrocardiogram DII length (13:00 h) with sinus rhythm, FC 100 x, corrected QT 0.57; stroke control (19:20 h) FC 70 x, QTc of 0.41 (Fig. 1). He was treated with diphenhydramine 1 mg/kg/dose with clear improvement at 12 hours after admission, so his discharge at 24 hours was decided without any additional medication.

[«I stole with my eyes¼: Hamilton Naki, a pioneer in heart transplantation]. / «I stole with my eyes¼: Hamilton Naki, pionero en el trasplante de corazón.

On December 2, 1967, when Denise Darvall was hit by a car, a surgery that made medical history was unfold: Hamilton Naki, a black man, expertly removed her heart and gave it to Christian Barnard, who was preparing the receptor, Louis Washkansky, in an adjacent operating room. Naki's contribution was an outlaw act, a criminal offense under the laws of apartheid due to the difference of races; the law forbade him to cut white meat or touch white blood. Naki was perhaps the second most important man in the team that day. There were few photographs where he and Barnard appeared together, but because of the nature of society was Barnard who won the world's attention.

[Appendicitis in neonatal (AN) patients with secondary necrotizing enterocolitis (ECN) due to sepsis in the uterus: a case report]. / Apendicitis neonatal (AN) en un paciente con enterocolitis necrosante (ECN) secundaria a sepsis in utero: caso clínico.

UNLABELLED: Nowadays appendicitis is the leading cause of acute surgical abdomen. It occurs mainly between the first and third decade of life and is very rare in the neonatal period. The pathophysiology and clinical manifestations differ from the typical signs and symptoms, making it difficult to diagnose, which is in mostly cases at the time of surgery, and 74% of them appear with perforation and peritonitis. During the first day there were no complications; however, antibiotic therapy was initiated due to the risk of sepsis. On the next day there were changes in vital signs, fresh blood by nasogastric probe, acute abdomen data, cyanosis, and decreased tone. CASE DESCRIPTION: A newborn male of 34.3 weeks gestation using the Capurro method, Apgar score 8/9, obtained by emergency caesarean section, in which the maternal abdominal cavity was with copious purulent material and perforated appendix with generalized peritonitis. Surgery was determinate, where they found necrotic ileum and appendix with five perforations in total, so resection and ileostomy was performed. Intubation and dopamine support were required, but removed within a short time, beginning oral alimentation.

[Theodor Billroth: more than a century of artistic greatness]. / Theodor Billroth: más de un siglo de su grandeza artística.

Christian Albert Theodor Billroth, a German surgeon of great artistry and immense culture and promoter of abdominal surgery, who drove the length of the physiology of the surgical field through the use of experimental surgery, is considered the leading German medical figure of the second half of the 19th century in Europe. His works and techniques transcended through time and continue to be implemented (albeit with modifications). He founded a new school of surgery based in criticism, the influence of which affected the development of numerous European and American surgeons. He was also a born artist who excelled in the music field, with many interests in music criticism and public events.

Influence of shaped boundaries on propagating compaction bands in brittle porous media.

The compression of brittle porous media can lead to the propagation of compaction bands. Although such localization phenomena have been observed in different geometries, including cuboidal and axisymmetric uniaxial compression, the role of boundary geometry on compaction features has yet to be explored, despite its relevance in geological conditions and industrial processes. To this end, we investigate the influence of shaped boundaries and inhomogeneous inclusions in a model brittle material made of puffed rice cereal. Using a variety of geometries, we show that compaction bands assume the shape of nearby boundaries, but return to a default planar form a distance away from them. Remarkably, the band aligns parallel to characteristic lines of minor principal stress obtained from a simple linear elastic model. The compelling correlation between the rotation of the principal stress directions and compaction band orientation holds implications for the geological interpretation of localized patterns in rocks and for comprehending the formation of weak planes in pharmaceutical tablets.

Clinical and anatomic description of patients with arteriovenous malformation treated with endovascular therapy in a Mexican population.

OBJECTIVE: Arteriovenous malformations (AVMs) are benign congenital lesions. The estimated prevalence is 10-18 per 100,000 individuals, with an incidence rate of 1.1-1.4 per 100,000 person-year; only 12% of AVMs present symptoms during life. It is important to study different characteristics associated with AVMs because these patients require multidisciplinary treatment. METHODS: A descriptive, observational, longitudinal, and retrospective study was carried out from January 15, 2016 to October 19, 2021. Convenience sampling was used on patients diagnosed with arteriovenous malformation. Sociodemographic data was obtained, such as: sex, age, site, predominant symptoms, clinical debut, type of malformation, data associated with post therapy evolution, type of embolizing agent used, associated complications, Rankin scale, and death. RESULTS: Data from 535 procedures was collected, we calculated an incidence of 4.4 cases per million inhabitants. Ninety procedures in 56 patients that used endovascular therapy were obtained with a female-male ratio of 0.75 and an age distribution of 35±14 (SD). A 36.3±11.5 (SD) mm diameter was registered. There was a 33% success rate for endovascular surgery. CONCLUSIONS: The multidisciplinary treatment of AVMs is made up of three pillar techniques: microsurgical resection, embolization, and radio-neurosurgery. It is extremely important to make an appropriate decision, with an emphasis on achieving better functional outcomes for the patient. Although neurological endovascular therapy was initially used as an adjuvant treatment for neurosurgery and radio-neurosurgery, it has been used more and more frequently as the first line of treatment.

Hydroclimate variability in the Caribbean during North Atlantic Heinrich cooling events (H8 and H9).

We present a speleothem record from western Cuba, spanning the period 98.7-84.9 ka BP. Our record shows two distinctive periods of high δ18O corresponding to dry and/or cold periods during 85-87.6 and 90.2-93.1 ka BP, synchronous with Heinrich events 8 and 9 (H8 and H9). Hence, we provide the first proxy evidence of the local Caribbean climate response to H8 and H9. Interestingly, H8 is more pronounced compared to H9, which may be a local response to lower temperatures in the North Atlantic resulting in a weak AMOC and reduced deep water formation, therefore a stronger south shift of the ITCZ. Our data complement existing speleothem records from western Cuba which, collectively, provide a nearly continuous paleoclimate time-series spanning the last 100 ka BP, indicating a consistent response to millennial-scale events as dry and/or cooler conditions. The comparison with regional paleoclimate records reveals an anti-phased relationship with South America, caused by the southern movements of the ITCZ during millennial-scale events which lead to dry conditions in the Caribbean and a stronger South American Monsoon System.

Minimally invasive management for a giant lumbar intervertebral disc herniation: A case report, and literature review.

INTRODUCTION AND IMPORTANCE: Low back pain and lower limb radiculopathy are some of the most common diagnoses in our neurosurgery department. Giant lumbar intervertebral disc herniation, are not a common find in our daily practice. Management for this kind of pathology is controversial. The quest for the best surgical approach is still a matter of debate. This case report intends to demonstrate the advantages of minimally invasive procedures. CASE PRESENTATION: 40-year-old female, diagnosed with giant lumbar L5-S1 disc herniation with localized lower back electric-type pain, 5/10 intensity in the visual analog scale (VAS) and an Oswestry Disability Index (ODI) score of 76 points, underwent minimally invasive surgery (MIS) with tubular retractor system. 6-month post-op, the patient referred no pain, and an ODI score of 4 points was obtained. CLINICAL DISCUSSION: There is no clear classification, regarding the lumbar intervertebral disc herniated content. We didn't find any clear indications or contraindications regarding the relationship of the size of herniated disc content and surgical approach (MIS vs Open). We perform on average 175 spine cases per year and educational commitment with spine pathology is demonstrated with our spine fellowship since 3 years ago. CONCLUSION: We believe giant extruded regardless of migration, single-level intervertebral disc herniation, could be effectively and safely treated by MIS.

Case of anterolateral migration of herniated cervical disc fragment mimicking a spinal meningioma.

BACKGROUND: Before the introduction of high-resolution MR, few disc fragments were misdiagnosed as meningiomas. CASE DESCRIPTION: A 63-year-old female presented with a 6-month history of mild to moderate pain in the left arm, weakness 4/5 in the left arm C5-C6 distribution, and a loss of the left biceps reflex response. Although the MR study was read as showing a C5-C6 level probable spinal meningioma, this proved to be a sequestrated disc fragment at surgery. CONCLUSION: Rarely, cervical disc herniations may be misdiagnosed on MR studies as spinal meningiomas.

Characterizing potential water quality impacts from soils treated with dust suppressants.

Two separate laboratory experiment series, surface runoff and steady-state seepage, were performed to determine if dust suppressant products can be applied to soils with an expected minimal to no negative impact on water quality. The experiments were designed to mimic arid field conditions and used two soils (clayey and sandy) and six different dust suppressants. The two experiments consisted of: (i) simulated rainfall (intensities of 18, 33, or 61 mm h(-1)) and associated runoff from soil trays at a surface slope of 33%; and (ii) steady-state, constant head seepage through soil columns. Both experiment series involved two product application scenarios and three application ages (i.e., to account for degradation effects) for a total of 126 surface runoff and 80 column experiments. One composite effluent sample was collected from each experiment and analyzed for pH, electrical conductivity, total suspended solids (TSS), total dissolved solids, dissolved oxygen, total organic carbon, nitrate, nitrite, and phosphate. Paired t tests at 1 and 5% levels of significance and project specific data quality objectives are used to compare water quality parameters from treated and untreated soils. Overall, the results from this laboratory scale study suggest that the studied dust suppressants have minimal potential for adverse impacts to selected water quality parameters. The primary impacts were increased TSS for two synthetic products from the surface runoff experiments on both soils. The increase in TSS was not expected based on previous studies and may be attributed to this study's focus on simulating real-world soil agitation/movement at an active construction site subjected to rough grading.

Multi-objective evolutionary optimization for constructing neural networks for virtual reality visual data mining: application to geophysical prospecting.

A method for the construction of virtual reality spaces for visual data mining using multi-objective optimization with genetic algorithms on nonlinear discriminant (NDA) neural networks is presented. Two neural network layers (the output and the last hidden) are used for the construction of simultaneous solutions for: (i) a supervised classification of data patterns and (ii) an unsupervised similarity structure preservation between the original data matrix and its image in the new space. A set of spaces are constructed from selected solutions along the Pareto front. This strategy represents a conceptual improvement over spaces computed by single-objective optimization. In addition, genetic programming (in particular gene expression programming) is used for finding analytic representations of the complex mappings generating the spaces (a composition of NDA and orthogonal principal components). The presented approach is domain independent and is illustrated via application to the geophysical prospecting of caves.