Genetic optimization of training sets for improved machine learning models of molecular properties

The training of molecular models of quantum mechanical properties based on statistical machine learning requires large datasets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is often difficult or impossible to achieve as prior knowledge may be sparse or unavailable. Ordinarily representative selection of training molecules from such datasets is achieved through random sampling. We use genetic algorithms for the optimization of training set composition consisting of tens of thousands of small organic molecules. The resulting machine learning models are considerably more accurate with respect to small randomly selected training sets: mean absolute errors for out-of-sample predictions are reduced to ~25% for enthalpies, free energies, and zero-point vibrational energy, to ~50% for heat-capacity, electron-spread, and polarizability, and by more than ~20% for electronic properties such as frontier orbital eigenvalues or dipole-moments. We discuss and present optimized training sets consisting of 10 molecular classes for all molecular properties studied. We show that these classes can be used to design improved training sets for the generation of machine learning models of the same properties in similar but unrelated molecular sets.Comment: 9 pages, 6 figure

Imaging ellipsometry of graphene

Imaging ellipsometry studies of graphene on SiO2/Si and crystalline GaAs are presented. We demonstrate that imaging ellipsometry is a powerful tool to detect and characterize graphene on any flat substrate. Variable angle spectroscopic ellipsometry is used to explore the dispersion of the optical constants of graphene in the visible range with high lateral resolution. In this way the influence of the substrate on graphene's optical properties can be investigatedComment: 3 pages, 3 figure

A century of observed temperature change in the Indian Ocean

© The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Wenegrat, J. O., Bonanno, E., Rack, U., & Gebbie, G. A century of observed temperature change in the Indian Ocean. Geophysical Research Letters, 49(13), (2022): e2022GL098217, https://doi.org/10.1029/2022GL098217.The Indian Ocean is warming rapidly, with widespread effects on regional weather and global climate. Sea-surface temperature records indicate this warming trend extends back to the beginning of the 20th century, however the lack of a similarly long instrumental record of interior ocean temperatures leaves uncertainty around the subsurface trends. Here we utilize unique temperature observations from three historical German oceanographic expeditions of the late 19th and early 20th centuries: SMS Gazelle (1874–1876), Valdivia (1898–1899), and SMS Planet (1906–1907). These observations reveal a mean 20th century ocean warming that extends over the upper 750 m, and a spatial pattern of subsurface warming and cooling consistent with a 1°–2° southward shift of the southern subtropical gyre. These interior changes occurred largely over the last half of the 20th century, providing observational evidence for the acceleration of a multidecadal trend in subsurface Indian Ocean temperature.GG is supported by U.S. NSF-OCE 82280500

Movement Sonification: Effects on Motor Learning beyond Rhythmic Adjustments

Motor learning is based on motor perception and emergent perceptual-motor representations. A lot of behavioral research is related to single perceptual modalities, but during last two decades the contribution of multimodal perception on motor behavior was discovered more and more. A growing number of studies indicate an enhanced impact of multimodal stimuli on motor perception, motor control and motor learning in terms of better precision and higher reliability of the related actions. Behavioral research is supported by neurophysiological data, revealing that multisensory integration supports motor control and learning. But the overwhelming part of both research lines is dedicated to basic research. Besides research in the domains of music, dance and motor rehabilitation there is nearly no evidence about enhanced effectiveness of multisensory information on learning of gross motor skills. To reduce this gap movement sonification is used here in applied research on motor learning in sports.Based on the current knowledge on the multimodal organization of the perceptual system we generate additional real-time movement information being suitable for integration with perceptual feedback streams of visual and proprioceptive modality. With ongoing training synchronously processed auditory information should be initially integrated into the emerging internal models, enhancing the efficacy of motor learning. This is achieved by a direct mapping of kinematic and dynamic motion parameters to electronic sounds, resulting in continuous auditory and convergent audiovisual or audio-proprioceptive stimulus arrays. In sharp contrast to other approaches using acoustic information as error feedback in motor learning settings we try to generate additional movement information suitable for acceleration and enhancement of adequate sensorimotor representations and processible below the level of consciousness. In the experimental setting participants were asked to learn a closed motor skill (technique acquisition of indoor rowing). One group was treated with visual information and two groups with audiovisual information (sonification vs. natural sounds). For all three groups learning became evident and remained stable. Participants treated with additional movement sonification showed better performance compared to both other groups. Results indicate that movement sonification enhances motor learning of a complex gross motor skill – even exceeding usually expected acoustic rhythmical effects on motor learning

Determination of 2´-5´-Oligoadenylate Synthetase in Serum and Peripheral Blood Mononuclear Cells before and after Subcutaneous Application of Recombinant Interferon beta and gamma

Peer Reviewe

Los egresados de la UAM en el mercado de trabajo : investigación evaluativa sobre la calidad de la oferta de servicios educativos

1 archivo PDF (155 páginas)El libro está constituido en dos secciones: La primera comprende una breve introducción del proyecto, así como los principales criterios metodológicos que guiaron la investigación. La segunda comprende particularidades de la UAM, los resultados de la investigación, descripción de los egresados, análisis de los ritmos de inserción laboral, un esbozo del mercado laboral al cual se incorporan los egresados y finalmente se analizan algunos rasgos generales del desempeño profesional

Auditory coding of reaching space

Reaching movements are usually initiated by visual events and controlled visually and kinesthetically. Lately, studies have focused on the possible benefit of auditory information for localization tasks, and also for movement control. This explorative study aimed to investigate if it is possible to code reaching space purely by auditory information. Therefore, the precision of reaching movements to merely acoustically coded target positions was analyzed. We studied the efficacy of acoustically effect-based and of additional acoustically performance-based instruction and feedback and the role of visual movement control. Twenty-four participants executed reaching movements to merely acoustically presented, invisible target positions in three mutually perpendicular planes in front of them. Effector-endpoint trajectories were tracked using inertial sensors. Kinematic data regarding the three spatial dimensions and the movement velocity were sonified. Thus, acoustic instruction and real-time feedback of the movement trajectories and the target position of the hand were provided. The subjects were able to align their reaching movements to the merely acoustically instructed targets. Reaching space can be coded merely acoustically, additional visual movement control does not enhance reaching performance. On the basis of these results, a remarkable benefit of kinematic movement acoustics for the neuromotor rehabilitation of everyday motor skills can be assumed

Contribution of body composition to nutritional assessment at hospital admission in 995 patients: a controlled population study

Body weight, weight changes and BMI are easily obtainable indicators of nutritional status, but they do not provide information on the amount of fat-free and fat masses. The purpose of the present study was to determine if fat-free mass (FFM) and fat mass were depleted in patients with normal BMI or serum albumin at hospital admission. A group of 995 consecutive patients were evaluated for malnutrition by BMI, serum albumin, and 50 kHz bioelectrical impedance analysis and compared with 995 healthy adults, matched for age and height, and then compared with FFM and fat mass percentiles previously determined in 5225 healthy adults. A BMI of ≤20 kg/m2 was noted in 17·3 % of patients and serum albumin of ≤35 g/l was found in 14·9 % of patients. In contrast, 31 % of all patients were below the tenth percentile for FFM, compared with 10·1 % of controls (χ2, P=0·0001), while 73 % of patients with BMI ≤20 kg/m2 and 31 % of patients with BMI 20-24·9 kg/m2 fell below the tenth percentile for FFM. Furthermore, the FFM was lower in patients than controls and the differences with age in FFM (lower) and fat mass (higher) were greater in patients than in controls. BMI and albumin significantly underestimated the prevalence of malnutrition in patients at hospital admission compared with body composition measurements. Optimal nutritional assessment should therefore include objective measurement of FFM and fat mas

Fatty Acids and their Derivatives as Renewable Platform Molecules for the Chemical Industry

Oils and fats of vegetable and animal origin remain an important renewable feedstock for the chemical industry. Their industrial use has increased during the last 10 years from 31 to 51 million tonnes annually. Remarkable achievements made in the field of oleochemistry in this timeframe are summarized herein, including the reduction of fatty esters to ethers, the selective oxidation and oxidative cleavage of C–C double bonds, the synthesis of alkyl-branched fatty compounds, the isomerizing hydroformylation and alkoxycarboxylation, and olefin metathesis. The use of oleochemicals for the synthesis of a great variety of polymeric materials has increased tremendously, too. In addition to lipases and phospholipases, other enzymes have found their way into biocatalytic oleochemistry. Important achievements have also generated new oil qualities in existing crop plants or by using microorganisms optimized by metabolic engineering

Using extended Bigelow meta-regressions for modelling the effects of temperature, pH, °Brix on the inactivation of heat resistant moulds

The management of Heat Resistant Moulds (HRMs) is considered a great challenge for the juice fruit industry. Neosartorya, Byssochlamys and Talaromyces are three out of the main genera isolated from fruit juices that show great resistance to heat treatments. Several inactivation parameters can be found in the literature, however all of them were carried out in specific food matrices and using diverse inactivation methods. Thus, this meta-analysis study synthesizes the thermal resistance parameters of the three HRMs by adjusting extended Bigelow-based meta-regression models to data on inactivation experiments conducted in different liquid media. The meta-analytical data, extracted from publications between 1969 and 2017, was composed of decimal reduction time (D), inactivation method, temperature of inactivation, pH, °Brix, age of spores, and type of medium (model, juice, concentrates). Pooled D* values (D at 90 °C, pH 3.5 and 12° Brix) were estimated for B. fulva (1.95 min; 95% CI: 1.21–3.11 min), Talaromyces (4.03 min; 95% CI: 3.43–4.74 min), Neosartorya (0.5.35 min; 95% CI: 4.10–7.08 min), and B. nivea (10.32 min; 95% CI: 5.81–18.4 min). It was found that increasing the soluble solids in concentrates tends to cause a lower decrease in the heat resistance of Neosartorya and Talaromyces than increasing the soluble solids in model liquid or juices (p = 0.001; 0.012). In general, the screw-capped tubes and three neck round inactivation methods render higher D* values (p lt 0.05) than the thermal death tubes, the polyethylene bag and the capillary methods. Spores of Talaromyces (overall zpH = 7.56; 95% CI: 5.13–13.5) and Neosartorya (overall zpH = 7.07; 95% CI: 5.04–10.8) appear to be more thermal sensitive to a decrease in medium pH than spores of Byssochlamys (overall zpH = 4.34; 95% CI: 3.20–6.73). The meta-regression models presented in this study can be valuable for estimating pooled inactivation kinetic parameters to be used by the fruit juice industry in the management of thermal processes and in the determination of shelf-life.V.O. Alvarenga, L.P-Silva and A.S. Sant’Ana acknowledge CYTED Program (Network 115 RT0488) for the financial support. A.S. Sant’Ana acknowledges the financial support from CNPq (Grant #302763/2014- 7, #305804/2017-0) and to the Coordenaç˜ao de Aperfeiçoamento de Pessoal de Nível Superior - Brasil (CAPES) - Finance Code 001. U. Gonzales-Barron and V. Cadavez are grateful to the Foundation for Science and Technology (FCT, Portugal) for financial support through national funds FCT/MCTES to CIMO (UIDB/00690/2020). U. Gonzales- Barron also thanks the national funding by FCT, P.I., through the institutional scientific employment programme contract her contract.info:eu-repo/semantics/publishedVersio