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https://www.readbyqxmd.com/read/28722399/bias-free-chemically-diverse-test-sets-from-machine-learning
#1
Ellen Swann, Michael Fernandez, Michelle L Coote, Amanda S Barnard
Current benchmarking methods in quantum chemistry rely on databases that are built using a chemist's intuition. It is not fully understood how diverse or representative these databases truly are. Multivariate statistical techniques like archetypal analysis and K-means clustering have previously been used to summarise large sets of nanoparticles however molecules are more diverse and not as easily characterised by descriptors. In this work we compare three sets of descriptors based on the one-, two- and three-dimensional structure of a molecule...
July 19, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28718648/multi-imaging-of-cytokinin-and-abscisic-acid-on-the-roots-of-rice-oryza-sativa-using-matrix-assisted-laser-desorption-ionization-mass-spectrometry
#2
Katsuhiro Shiono, Riho Hashizaki, Toyofumi Nakanishi, Tatsuko Sakai, Takushi Yamamoto, Koretsugu Ogata, Ken-Ichi Harada, Hajime Ohtani, Hajime Katano, Shu Taira
Plant hormones are important mobile endogenous signaling molecules that regulate responses to abiotic stress as well as plant growth and development. Visual information on more than one plant hormone from the same sample would be especially powerful, because it could enable rapid, intuitive interpretation. However, multi-imaging techniques for plant hormones have been unavailable. Here, we report the first multi-imaging of two plant hormones, one of cytokinin (i.e. trans-zeatin) and abscisic acid (ABA) by MALDI-TOF-MS imaging...
July 18, 2017: Journal of Agricultural and Food Chemistry
https://www.readbyqxmd.com/read/28718396/a-structured-literature-review-on-the-role-of-mindfulness-mindful-eating-and-intuitive-eating-in-changing-eating-behaviours-effectiveness-and-associated-potential-mechanisms
#3
Janet M Warren, Nicola Smith, Margaret Ashwell
The role of mindfulness, mindful eating and a newer concept of intuitive eating in modulating eating habits is an area of increasing interest. In this structured literature review, a summary of the current evidence is presented, together with details of interventions undertaken and the tools to measure outcomes. It is broad in scope given the emerging evidence base in this area. The review yielded sixty-eight publications: twenty-three interventions in obese/overweight populations; twenty-nine interventions in normal-weight populations; sixteen observational studies, three of which were carried out in overweight/obese populations...
July 18, 2017: Nutrition Research Reviews
https://www.readbyqxmd.com/read/28718051/coronary-heart-disease-preoperative-gesture-interactive-diagnostic-system-based-on-augmented-reality
#4
Yi-Bo Zou, Yi-Min Chen, Ming-Ke Gao, Quan Liu, Si-Yu Jiang, Jia-Hui Lu, Chen Huang, Ze-Yu Li, Dian-Hua Zhang
Coronary heart disease preoperative diagnosis plays an important role in the treatment of vascular interventional surgery. Actually, most doctors are used to diagnosing the position of the vascular stenosis and then empirically estimating vascular stenosis by selective coronary angiography images instead of using mouse, keyboard and computer during preoperative diagnosis. The invasive diagnostic modality is short of intuitive and natural interaction and the results are not accurate enough. Aiming at above problems, the coronary heart disease preoperative gesture interactive diagnostic system based on Augmented Reality is proposed...
August 2017: Journal of Medical Systems
https://www.readbyqxmd.com/read/28716132/a-patient-safety-and-professional-perspective-on-non-conveyance-in-ambulance-care-a-systematic-review
#5
REVIEW
Remco H A Ebben, Lilian C M Vloet, Renate F Speijers, Nico W Tönjes, Jorik Loef, Thomas Pelgrim, Margreet Hoogeveen, Sivera A A Berben
BACKGROUND: This systematic review aimed to describe non-conveyance in ambulance care from patient-safety and ambulance professional perspectives. The review specifically focussed at describing (1) ambulance non-conveyance rates, (2) characteristics of non-conveyed patients, (3) follow-up care after non-conveyance, (4) existing guidelines or protocols, and (5) influencing factors during the non-conveyance decision making process. METHODS: We systematically searched MEDLINE, PubMed, CINAHL, EMBASE, and reference lists of included articles, in June 2016...
July 17, 2017: Scandinavian Journal of Trauma, Resuscitation and Emergency Medicine
https://www.readbyqxmd.com/read/28715990/single-subject-studies-in-translational-nutrition-research
#6
Nicholas J Schork, Laura H Goetz
There is a great deal of interest in personalized, individualized, or precision interventions for disease and health-risk mitigation. This is as true of nutrition-based intervention and prevention strategies as it is for pharmacotherapies and pharmaceutical-oriented prevention strategies. Essentially, technological breakthroughs have enabled researchers to probe an individual's unique genetic, biochemical, physiological, behavioral, and exposure profile, allowing them to identify very specific and often nuanced factors that an individual might possess, which may make it more or less likely that he or she responds favorably to a particular intervention (e...
July 17, 2017: Annual Review of Nutrition
https://www.readbyqxmd.com/read/28715278/bi-rads-category-3-comparison-probably-benign-category-after-recall-from-screening-before-and-after-implementation-of-digital-breast-tomosynthesis
#7
Elizabeth S McDonald, Anne Marie McCarthy, Susan P Weinstein, Mitchell D Schnall, Emily F Conant
Purpose To evaluate Breast Imaging Reporting and Data System (BI-RADS) category 3 assessment at diagnostic examination after recall from screening in a large urban population after implementation of digital breast tomosynthesis (DBT) by focusing both on overall use and use stratified by recalled finding type and outcome at 2 years. Materials and Methods This was an intuitional review board-approved and HIPAA-compliant retrospective review of 10 728 digital mammography (DM) examinations from September 1, 2010, to August 30, 2011, and 15 571 screening DBT examinations from October 1, 2011, to February 28, 2013...
July 17, 2017: Radiology
https://www.readbyqxmd.com/read/28715259/teaching-principal-components-using-correlations
#8
Peter H Westfall, Andrea L Arias, Larry V Fulton
Introducing principal components (PCs) to students is difficult. First, the matrix algebra and mathematical maximization lemmas are daunting, especially for students in the social and behavioral sciences. Second, the standard motivation involving variance maximization subject to unit length constraint does not directly connect to the "variance explained" interpretation. Third, the unit length and uncorrelatedness constraints of the standard motivation do not allow re-scaling or oblique rotations, which are common in practice...
July 17, 2017: Multivariate Behavioral Research
https://www.readbyqxmd.com/read/28715190/chemical-topic-modeling-exploring-molecular-datasets-using-a-common-text-mining-approach
#9
Nadine Schneider, Nikolas Fechner, Gregory A Landrum, Nikolaus Stiefl
Big data is one of the key transformative factors which are increasingly influencing all aspects of modern life. Although this transformation brings vast opportunities it also generates novel challenges, not the least of which is organizing and searching this data deluge. The field of medicinal chemistry is not different: more and more data are being generated, for instance by technologies such as DNA encoded libraries, peptide libraries, text mining of large literature corpora, and new in silico enumeration methods...
July 17, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28714803/comparing-nmr-and-x-ray-protein-structure-lindemann-like-parameters-and-nmr-disorder
#10
Eshel Faraggi, Keith Dunker, Joel Sussman, Andrzej Kloczkowski
Disordered protein chains and segments are fast becoming a major pathway for our understanding of biological function, especially in more evolved species. However, the standard definition of disordered residues: the inability to constrain them in X-ray derived structures, is not easily applied to NMR derived structures. We carry out a statistical comparison between proteins whose structure was resolved using NMR and using X-ray protocols. We start by establishing a connection between these two protocols for obtaining protein structure...
July 17, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28714711/children-understand-that-agents-maximize-expected-utilities
#11
Julian Jara-Ettinger, Sammy Floyd, Joshua B Tenenbaum, Laura E Schulz
A growing set of studies suggests that our ability to infer, and reason about, mental states is supported by the assumption that agents maximize utilities-the rewards they attain minus the costs they incur. This assumption enables observers to work backward from agents' observed behavior to their underlying beliefs, preferences, and competencies. Intuitively, however, agents may have incomplete, uncertain, or wrong beliefs about what they want. More formally, agents try to maximize their expected utilities...
July 17, 2017: Journal of Experimental Psychology. General
https://www.readbyqxmd.com/read/28714464/dynamic-breaking-of-a-single-gold-bond
#12
Ilya V Pobelov, Kasper Primdal Lauritzen, Koji Yoshida, Anders Jensen, Gábor Mészáros, Karsten W Jacobsen, Mikkel Strange, Thomas Wandlowski, Gemma C Solomon
While one might assume that the force to break a chemical bond gives a measure of the bond strength, this intuition is misleading. If the force is loaded slowly, thermal fluctuations may break the bond before it is maximally stretched, and the breaking force will be less than the bond can sustain. Conversely, if the force is loaded rapidly it is more likely that the maximum breaking force is measured. Paradoxically, no clear differences in breaking force were observed in experiments on gold nanowires, despite being conducted under very different conditions...
July 17, 2017: Nature Communications
https://www.readbyqxmd.com/read/28714145/metallic-mxene-saturable-absorber-for-femtosecond-mode-locked-lasers
#13
Young In Jhon, Joonhoi Koo, Babak Anasori, Minah Seo, Ju Han Lee, Yury Gogotsi, Young Min Jhon
2D transition metal carbides, nitrides, and carbonitides called MXenes have attracted much attention due to their outstanding properties. However, MXene's potential in laser technology is not explored. It is demonstrated here that Ti3 CN, one of MXene compounds, can serve as an excellent mode-locker that can produce femtosecond laser pulses from fiber cavities. Stable laser pulses with a duration as short as 660 fs are readily obtained at a repetition rate of 15.4 MHz and a wavelength of 1557 nm. Density functional theory calculations show that Ti3 CN is metallic, in contrast to other 2D saturable absorber materials reported so far to be operative for mode-locking...
July 17, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28713107/study-on-personality-types-of-dentists-in-different-disciplines-of-dentistry
#14
Yousef H Al-Dlaigan, Albatool S Alahmari, Sara H Almubarak, Sahar A Alateeq, Sukumaran Anil
AIM: The purpose of this study was to determine the most common personality type among dentists in seven selected clinical dentistry specialties using the Myers-Briggs Type Indicator (MBTI) and to compare between these different types of personalities. MATERIALS AND METHODS: A survey containing the MBTI and demographic and practice questions was used to assess the personality styles of 243 dental specialists in Riyadh, Saudi Arabia. The survey results were analyzed using descriptive statistics...
July 1, 2017: Journal of Contemporary Dental Practice
https://www.readbyqxmd.com/read/28712298/the-fragment-network-a-chemistry-recommendation-engine-built-using-a-graph-database
#15
Richard J Hall, Christopher W Murray, Marcel L Verdonk
The hit validation stage of a fragment-based drug discovery campaign involves probing the SAR around one or more fragment hits. This often requires a search for similar compounds in a corporate collection or from commercial suppliers. The Fragment Network is a graph database that allows a user to efficiently search chemical space around a compound of interest. The result set is chemically intuitive, naturally grouped by substitution pattern and meaningfully sorted according to the number of observations of each transformation in medicinal chemistry databases...
July 15, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28711322/intuitive-physics-current-research-and-controversies
#16
REVIEW
James R Kubricht, Keith J Holyoak, Hongjing Lu
Early research in the field of intuitive physics provided extensive evidence that humans succumb to common misconceptions and biases when predicting, judging, and explaining activity in the physical world. Recent work has demonstrated that, across a diverse range of situations, some biases can be explained by the application of normative physical principles to noisy perceptual inputs. However, it remains unclear how knowledge of physical principles is learned, represented, and applied to novel situations. In this review we discuss theoretical advances from heuristic models to knowledge-based, probabilistic simulation models, as well as recent deep-learning models...
July 12, 2017: Trends in Cognitive Sciences
https://www.readbyqxmd.com/read/28709305/information-trimming-sufficient-statistics-mutual-information-and-predictability-from-effective-channel-states
#17
Ryan G James, John R Mahoney, James P Crutchfield
One of the most basic characterizations of the relationship between two random variables, X and Y, is the value of their mutual information. Unfortunately, calculating it analytically and estimating it empirically are often stymied by the extremely large dimension of the variables. One might hope to replace such a high-dimensional variable by a smaller one that preserves its relationship with the other. It is well known that either X (or Y) can be replaced by its minimal sufficient statistic about Y (or X) while preserving the mutual information...
June 2017: Physical Review. E
https://www.readbyqxmd.com/read/28708604/oscillatory-deviations-from-matthiessen-s-rule-due-to-interacting-dislocations
#18
Chu-Liang Fu, Mingda Li
We theoretically examine the validity of Matthiessen's rule caused by strong dislocation-dislocation interaction using a fully quantized dislocation field, where its degree of deviation is quantified at arbitrary electron energy, dislocation-electron and dislocation-dislocation distances and interaction strengths. Contrary to intuition, we show that the electron relaxation rate deviates from the Matthiessen's rule in an oscillatory way as a function of inter-dislocation distance, instead of monotonically. In addition, we show quantitatively that the deviation is larger in a material with lower mass density, higher Poisson ratio and higher elastic moduli...
July 14, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28707845/clinical-ethics-what-the-anaesthesiologist-and-the-intensivist-need-to-know
#19
Marco Vergano, Emma Magavern, Nereo Zamperetti
Clinical ethics if often perceived as an intuitive understanding of what is right versus wrong. This is insufficient for healthcare workers in general, but particularly for anesthesiologists and intensivists, who often must weigh up complex and emergent life or death decisions and subsequently justify these decisions to their team and patients, as well as patient's families. Articulating the rationale for such decisions is an arduous task. Thus, a brief introduction to the basic conceptual framework and vocabulary of clinical ethics may be useful to this population of physicians...
July 12, 2017: Minerva Anestesiologica
https://www.readbyqxmd.com/read/28707503/two-way-partial-auc-and-its-properties
#20
Hanfang Yang, Kun Lu, Xiang Lyu, Feifang Hu
Simultaneous control on true positive rate and false positive rate is of significant importance in the performance evaluation of diagnostic tests. Most of the established literature utilizes partial area under receiver operating characteristic (ROC) curve with restrictions only on false positive rate (FPR), called FPR pAUC, as a performance measure. However, its indirect control on true positive rate (TPR) is conceptually and practically misleading. In this paper, a novel and intuitive performance measure, named as two-way pAUC, is proposed, which directly quantifies partial area under ROC curve with explicit restrictions on both TPR and FPR...
January 1, 2017: Statistical Methods in Medical Research
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