A generative model for electron paths

Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using “arrow-pushing” diagrams which show this movement as a sequence of arrows. We propose an electron path prediction model (ELECTRO) to learn these sequences directly from raw reaction data. Instead of predicting product molecules directly from reactant molecules in one shot, learning a model of electron movement has the benefits of (a) being easy for chemists to interpret, (b) incorporating constraints of chemistry, such as balanced atom counts before and after the reaction, and (c) naturally encoding the sparsity of chemical reactions, which usually involve changes in only a small number of atoms in the reactants. We design a method to extract approximate reaction paths from any dataset of atom-mapped reaction SMILES strings. Our model achieves excellent performance on an important subset of the USPTO reaction dataset, comparing favorably to the strongest baselines. Furthermore, we show that our model recovers a basic knowledge of chemistry without being explicitly trained to do so.EPSR

Barking up the right tree: An approach to search over molecule synthesis DAGs

When designing new molecules with particular properties, it is not only important what to make but crucially how to make it. These instructions form a synthesis directed acyclic graph (DAG), describing how a large vocabulary of simple building blocks can be recursively combined through chemical reactions to create more complicated molecules of interest. In contrast, many current deep generative models for molecules ignore synthesizability. We therefore propose a deep generative model that better represents the real world process, by directly outputting molecule synthesis DAGs. We argue that this provides sensible inductive biases, ensuring that our model searches over the same chemical space that chemists would also have access to, as well as interpretability. We show that our approach is able to model chemical space well, producing a wide range of diverse molecules, and allows for unconstrained optimization of an inherently constrained problem: maximize certain chemical properties such that discovered molecules are synthesizable

Assessing the Value of Recreational Divers for Censusing Elasmobranchs

BACKGROUND: Around the world, researchers are using the observations and experiences of citizens to describe patterns in animal populations. This data is often collected via ongoing sampling or by synthesizing past experiences. Since elasmobranchs are relatively rare, obtaining data for broad-scale trend analysis requires high sampling effort. Elasmobranchs are also relatively large and conspicuous and therefore it may be possible to enlist recreational divers to collect data on their occurrence and relative abundance from daily dive activities. For this, however, a good understanding of the value of data collected by recreational divers is essential. METHODOLOGY/PRINCIPAL FINDINGS: Here, we explore the value of recreational divers for censusing elasmobranchs using a diverse set of data sources. First, we use a simulation experiment to explore detection rates of the roving diver technique, used by recreational divers, across a range of fish densities and speeds. Next, using a field survey, we show that inexperienced recreational divers detect and count elasmobranchs as well as experienced recreational divers. Finally, we use semi-structured interviews of recreational dive instructors to demonstrate the value of their recollections in terms of effort and their descriptions of spatial and temporal distributions of sharks in Thailand. CONCLUSIONS/SIGNIFICANCE: Overall, this study provides initial ground-work for using recreational divers for monitoring elasmobranch populations. If used appropriately, citizen-collected data may provide additional information that can be used to complement more standardized surveys and to describe population trends across a range of spatial and temporal scales. Due to the non-extractive nature of this data, recreational divers may also provide important insight into the success of conservation initiatives, such as shark sanctuaries and no-take zones

Reliability and Validity of the Telephone-Based eHealth Literacy Scale Among Older Adults: Cross-Sectional Survey

Background: Only a handful of studies have examined reliability and validity evidence of scores produced by the 8-item eHealth literacy Scale (eHEALS) among older adults. Older adults are generally more comfortable responding to survey items when asked by a real person rather than by completing self-administered paper-and-pencil or online questionnaires. However, no studies have explored the psychometrics of this scale when administered to older adults over the telephone. Objective: The objective of our study was to examine the reliability and internal structure of eHEALS data collected from older adults aged 50 years or older responding to items over the telephone. Methods: Respondents (N=283) completed eHEALS as part of a cross-sectional landline telephone survey. Exploratory structural equation modeling (E-SEM) analyses examined model fit of eHEALS scores with 1-, 2-, and 3-factor structures. Subsequent analyses based on the partial credit model explored the internal structure of eHEALS data. Results: Compared with 1- and 2-factor models, the 3-factor eHEALS structure showed the best global E-SEM model fit indices (root mean square error of approximation=.07; comparative fit index=1.0; Tucker-Lewis index=1.0). Nonetheless, the 3 factors were highly correlated (r range .36 to .65). Item analyses revealed that eHEALS items 2 through 5 were overfit to a minor degree (mean square infit/outfit values <1.0; t statistics less than –2.0), but the internal structure of Likert scale response options functioned as expected. Overfitting eHEALS items (2-5) displayed a similar degree of information for respondents at similar points on the latent continuum. Test information curves suggested that eHEALS may capture more information about older adults at the higher end of the latent continuum (ie, those with high eHealth literacy) than at the lower end of the continuum (ie, those with low eHealth literacy). Item reliability (value=.92) and item separation (value=11.31) estimates indicated that eHEALS responses were reliable and stable. Conclusions: Results support administering eHEALS over the telephone when surveying older adults regarding their use of the Internet for health information. eHEALS scores best captured 3 factors (or subscales) to measure eHealth literacy in older adults; however, statistically significant correlations between these 3 factors suggest an overarching unidimensional structure with 3 underlying dimensions. As older adults continue to use the Internet more frequently to find and evaluate health information, it will be important to consider modifying the original eHEALS to adequately measure societal shifts in online health information seeking among aging populations.Open Access Fundin

Cigarette, cigar and pipe smoking, passive smoke exposure, and risk of pancreatic cancer: a population-based study in the San Francisco Bay Area

Abstract Background To examine the influence of cigarette, cigar and pipe smoking, cessation of cigarette smoking and passive smoke exposure on the risk of pancreatic cancer. Methods Exposure data were collected during in-person interviews in a population-based case-control study of pancreatic cancer (N = 532 cases, N = 1701 controls) in the San Francisco Bay Area. Odds ratios (ORs) were adjusted for potential confounders. Results The adjusted odds ratio (OR) of pancreatic cancer among current smokers was 1.9 (95% confidence interval (CI), 1.4-2.7). A significant, positive trend in risk with increasing pack-years of smoking was observed (P-trend &lt;0.0001). Compared with participants who continued to smoke, former smokers had no statistically significant elevation in risk of pancreatic cancer 10 years after smoking cessation, with risk reduced to that of never smokers regardless of prior smoking intensity. Both men and women experienced similar increased risk of pancreatic cancer with increasing smoking duration. Cigar and pipe smoking and exposure to passive smoke were not associated with pancreatic cancer. Conclusions Cigarette smoking is associated with an increased risk of pancreatic cancer. Smokers who had quit for ≥10 years no longer experienced an increased risk. Future work will help to determine the effect of declining smoking rates on pancreatic cancer incidence

Combination of electroweak and QCD corrections to single W production at the Fermilab Tevatron and the CERN LHC

Precision studies of the production of a high-transverse momentum lepton in association with missing energy at hadron colliders require that electroweak and QCD higher-order contributions are simultaneously taken into account in theoretical predictions and data analysis. Here we present a detailed phenomenological study of the impact of electroweak and strong contributions, as well as of their combination, to all the observables relevant for the various facets of the p\smartpap \to {\rm lepton} + X physics programme at hadron colliders, including luminosity monitoring and Parton Distribution Functions constraint, $W$ precision physics and search for new physics signals. We provide a theoretical recipe to carefully combine electroweak and strong corrections, that are mandatory in view of the challenging experimental accuracy already reached at the Fermilab Tevatron and aimed at the CERN LHC, and discuss the uncertainty inherent the combination. We conclude that the theoretical accuracy of our calculation can be conservatively estimated to be about 2% for standard event selections at the Tevatron and the LHC, and about 5% in the very high $W$ transverse mass/lepton transverse momentum tails. We also provide arguments for a more aggressive error estimate (about 1% and 3%, respectively) and conclude that in order to attain a one per cent accuracy: 1) exact mixed ${\cal O}(\alpha \alpha_s)$ corrections should be computed in addition to the already available NNLO QCD contributions and two-loop electroweak Sudakov logarithms; 2) QCD and electroweak corrections should be coherently included into a single event generator.Comment: One reference added. Final version to appear in JHE

Seasonal and Long-Term Changes in Relative Abundance of Bull Sharks from a Tourist Shark Feeding Site in Fiji

Shark tourism has become increasingly popular, but remains controversial because of major concerns originating from the need of tour operators to use bait or chum to reliably attract sharks. We used direct underwater sampling to document changes in bull shark Carcharhinus leucas relative abundance at the Shark Reef Marine Reserve, a shark feeding site in Fiji, and the reproductive cycle of the species in Fijian waters. Between 2003 and 2009, the total number of C. leucas counted on each day ranged from 0 to 40. Whereas the number of C. leucas counted at the feeding site increased over the years, shark numbers decreased over the course of a calendar year with fewest animals counted in November. Externally visible reproductive status information indicates that the species' seasonal departure from the feeding site may be related to reproductive activity

Time spent with cats is never wasted: Lessons learned from feline acromegalic cardiomyopathy, a naturally occurring animal model of the human disease

<div><p>Background</p><p>In humans, acromegaly due to a pituitary somatotrophic adenoma is a recognized cause of increased left ventricular (LV) mass. Acromegalic cardiomyopathy is incompletely understood, and represents a major cause of morbidity and mortality. We describe the clinical, echocardiographic and histopathologic features of naturally occurring feline acromegalic cardiomyopathy, an emerging disease among domestic cats.</p><p>Methods</p><p>Cats with confirmed hypersomatotropism (IGF-1>1000ng/ml and pituitary mass; n = 67) were prospectively recruited, as were two control groups: diabetics (IGF-1<800ng/ml; n = 24) and healthy cats without known endocrinopathy or cardiovascular disease (n = 16). Echocardiography was performed in all cases, including after hypersomatotropism treatment where applicable. Additionally, tissue samples from deceased cats with hypersomatotropism, hypertrophic cardiomyopathy and age-matched controls (n = 21 each) were collected and systematically histopathologically reviewed and compared.</p><p>Results</p><p>By echocardiography, cats with hypersomatotropism had a greater maximum LV wall thickness (6.5mm, 4.1–10.1mm) than diabetic (5.9mm, 4.2–9.1mm; Mann Whitney, p<0.001) or control cats (5.2mm, 4.1–6.5mm; Mann Whitney, p<0.001). Left atrial diameter was also greater in cats with hypersomatotropism (16.6mm, 13.0–29.5mm) than in diabetic (15.4mm, 11.2–20.3mm; Mann Whitney, p<0.001) and control cats (14.0mm, 12.6–17.4mm; Mann Whitney, p<0.001). After hypophysectomy and normalization of IGF-1 concentration (n = 20), echocardiographic changes proved mostly reversible. As in humans, histopathology of the feline acromegalic heart was dominated by myocyte hypertrophy with interstitial fibrosis and minimal myofiber disarray.</p><p>Conclusions</p><p>These results demonstrate cats could be considered a naturally occurring model of acromegalic cardiomyopathy, and as such help elucidate mechanisms driving cardiovascular remodeling in this disease.</p></div

Emergent global patterns of ecosystem structure and function from a mechanistic general ecosystem model

Anthropogenic activities are causing widespread degradation of ecosystems worldwide, threatening the ecosystem services upon which all human life depends. Improved understanding of this degradation is urgently needed to improve avoidance and mitigation measures. One tool to assist these efforts is predictive models of ecosystem structure and function that are mechanistic: based on fundamental ecological principles. Here we present the first mechanistic General Ecosystem Model (GEM) of ecosystem structure and function that is both global and applies in all terrestrial and marine environments. Functional forms and parameter values were derived from the theoretical and empirical literature where possible. Simulations of the fate of all organisms with body masses between 10 µg and 150,000 kg (a range of 14 orders of magnitude) across the globe led to emergent properties at individual (e.g., growth rate), community (e.g., biomass turnover rates), ecosystem (e.g., trophic pyramids), and macroecological scales (e.g., global patterns of trophic structure) that are in general agreement with current data and theory. These properties emerged from our encoding of the biology of, and interactions among, individual organisms without any direct constraints on the properties themselves. Our results indicate that ecologists have gathered sufficient information to begin to build realistic, global, and mechanistic models of ecosystems, capable of predicting a diverse range of ecosystem properties and their response to human pressures

Within-individual phenotypic plasticity in flowers fosters pollination niche shift

Authors thank Raquel Sánchez, Angel Caravante, Isabel Sánchez Almazo, Tatiana López Pérez, Samuel Cantarero, María José Jorquera and Germán Fernández for helping us during several phases of the study and Iván Rodríguez Arós for drawing the insect silhouettes. This research is supported by grants from the Spanish Ministry of Science, Innovation and Universities (CGL2015-71634-P, CGL2015-63827-P, CGL2017-86626-C2-1-P, CGL2017- 86626-C2-2-P, UNGR15-CE-3315, including EU FEDER funds), Junta de Andalucía (P18- FR-3641), Xunta de Galicia (CITACA), BBVA Foundation (PR17_ECO_0021), and a contract grant to C.A. from the former Spanish Ministry of Economy and Competitiveness (RYC-2012-12277). This is a contribution to the Research Unit Modeling Nature, funded by the Consejería de Economía, Conocimiento, Empresas y Universidad, and European Regional Development Fund (ERDF), reference SOMM17/6109/UGR.Phenotypic plasticity, the ability of a genotype of producing different phenotypes when exposed to different environments, may impact ecological interactions. We study here how within-individual plasticity in Moricandia arvensis flowers modifies its pollination niche. During spring, this plant produces large, cross-shaped, UV-reflecting lilac flowers attracting mostly long-tongued large bees. However, unlike most co-occurring species, M. arvensis keeps flowering during the hot, dry summer due to its plasticity in key vegetative traits. Changes in temperature and photoperiod in summer trigger changes in gene expression and the production of small, rounded, UV-absorbing white flowers that attract a different assemblage of generalist pollinators. This shift in pollination niche potentially allows successful reproduction in harsh conditions, facilitating M. arvensis to face anthropogenic perturbations and climate change. Floral phenotypes impact interactions between plants and pollinators. Here, the authors show that Moricandia arvensis displays discrete seasonal plasticity in floral phenotype, with large, lilac flowers attracting long-tongued bees in spring and small, rounded, white flowers attracting generalist pollinators in summer.Spanish Ministry of Science, Innovation and Universities (EU FEDER funds) CGL2015-71634-P CGL2015-63827-P CGL2017-86626-C2-1-P CGL2017-86626-C2-2-P UNGR15-CE-3315Junta de Andalucia P18-FR-3641Xunta de GaliciaBBVA Foundation PR17_ECO_0021Spanish Ministry of Economy and Competitiveness RYC-2012-12277Consejeria de Economia, Conocimiento, Empresas y Universidad SOMM17/6109/UGREuropean Union (EU) SOMM17/6109/UG