Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference?

With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning molecular embeddings and their theoretical benefits, comparing molecular embeddings with each other and with traditional representations is not straightforward, which in turn hinders the process of choosing a suitable representation for QSAR modeling. A reason behind this issue is the difficulty of conducting a fair and thorough comparison of the different existing embedding approaches, which requires numerous experiments on various datasets and training scenarios. To close this gap, we reviewed the literature on methods for molecular embeddings and reproduced three unsupervised and two supervised molecular embedding techniques recently proposed in the literature. We compared these five methods concerning their performance in QSAR scenarios using different classification and regression datasets. We also compared these representations to traditional molecular representations, namely molecular descriptors and fingerprints. As opposed to the expected outcome, our experimental setup consisting of over 25,000 trained models and statistical tests revealed that the predictive performance using molecular embeddings did not significantly surpass that of traditional representations. While supervised embeddings yielded competitive results compared to those using traditional molecular representations, unsupervised embeddings tended to perform worse than traditional representations. Our results highlight the need for conducting a careful comparison and analysis of the different embedding techniques prior to using them in drug design tasks, and motivate a discussion about the potential of molecular embeddings in computer-aided drug design

Financial literacy and risk-taking propensity as predictors of undergraduates' entrepreneurial intention

Entrepreneurial intention, as one of the best entrepreneurship predictors, is related to the individual's choice to start a new business. Entrepreneurship education is, without a doubt, the topic that arouses the greatest interest in the entrepreneurship research community. However, empirical evidence is contradictory regarding the influence of entrepreneurship education on entrepreneurial intention, leading academics to the recent claim to delve into the existing heterogeneity regarding the relationship between knowledge, skills and competencies and entrepreneurial intention. Consequently, this article proposes individuals' financial literacy as a relevant predictor of undergraduates' entrepreneurial intention. Financial literacy-entrepreneurship evidence is scarce and limited: (1) they do not focus on entrepreneurial intention; (2) they incompletely measure the multidimensional construct of financial literacy; (3) they do not analyse undergraduates, despite being an important starting point for entrepreneurship. Therefore, this article applies covariance-based structural equation models to 568 Spanish undergraduates with business and tourism degrees to obtain the impact of financial literacy (measured through its three dimensions, i.e., financial knowledge, attitude, and behaviour) on entrepreneurial intention through the mediating role of risk-taking propensity. The results show that: (1) financial knowledge positively influences indirectly; (2) financial attitude negatively influences indirectly; (3) financial behaviour positively influences both directly and indirectly. These findings are highly relevant for the entrepreneurship research community in general and policymakers in particular since we demonstrate the entrepreneurial potential derived from undergraduates' financial literacy thanks to the mediating role of risk-taking propensity, which establishes a novel channel to promote entrepreneurship and, thus, solve the serious youth unemployment problems.Ministerio de Educación y Formación Profesional. Formación de Profesorado Universitario (FPU20/02328). Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Ingeniería biomédica. Historia en construcción

La ingeniería biomédica no es una creación nuestra, fueron las necesidades y los problemas derivados de las guerras y de la implementación de tecnologías en el área de la salud, que fueron diseñadas para otros fines y que produjeron lesiones o daños al ser humano, lo que llevó a otras disciplinas de la ingeniería a tratar de resolverlos. Es así como vimos, ingenieros mecánicos, civiles, eléctricos, médicos y hasta arquitectos vinculados en la solución de estos problemas y en los departamentos de mantenimiento de los hospitales, quienes reemplazaron a empíricos y técnicos, que considero son los antecesores de los ingenieros biomédicos en los hospitales

Modeling the effect of the electrode potential in SERS by electronic structure calculations.

Surface Enhanced Raman Spectroscopy (SERS), due to the ability of greatly intensify the weak Raman signal of molecules adsorbed to metal surfaces, has proven to be a very useful tool to investigate changes in the electronic structure of metal-molecule surface complex. A deep knowledge of the electronic structure of these metal-molecule hybrid systems is key in electrochemistry, catalysis, plasmonics, molecular electronics, and in the development of selective and ultra-sensitive analytical sensors. The origin of this huge enhancement in SERS is due to two contributions: the electromagnetic (EM), related to surface plasmons, and the chemical mechanism, due to resonant charge transfer (CT) process between the adsorbate and the metal (CTSERS). Unfortunately, the SERS implies very complex phenomena where the molecule and the metal nanoparticle are involved. This fact makes challenging to build realistic theoretical models that take into account both the metal and the molecule at quantum level. We propose a methodology, based on DFT and ab initio electronic calculations, to simulate the effect of the electrode potential on the absorption, on the charge transfer states energies, and on the electronic excitations in metal-molecule hybrid systems from a microscopic point of view. This methodology consists on the prediction of Raman intensities from ab initio calculations of the geometries or the energy gradients at the excited states Franck-Condon point, bringing the possibility to predict the intensities in CTSERS as well as in resonance Raman without the need to know the excited state geometries, not always feasible to compute. The microscopic model adopted to mimic the effect of the interphase electric potential consist in a molecule adsorbed to a linear silver cluster [Agn-Adsorbate]q, were n is the number of silver atoms, and the total charge of the system (q) is zero for n=2 and q=±1 for n=1, 3 and 7.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Discard indices based in on-board observers data: the case of Spanish fresh trawlers targeting black hake in NW Africa

Quantification of discard per unit effort rates (DPUE) has been proposed by the European Commission as a measure to manage the discarding of commercially fished organisms. In the Spanish fresh trawling fleet operating in North West Africa, both target species of black hakes, Merluccius polli and Merluccius senegalensis are data limited stocks (DLS). Hence, discards of these fleets are even more unknown but not unimportant part of the total catch (retained and discarded). Onboard observer data from commercial surveys from 2016 to 2018 provide a detailed source of scientific information about catches, discards, effort and technical factors in this fleet. This is the first quantitative analysis to model DPUE through generalised linear mixed models (GLMM), based on the explicit distinction between abundance and technical factors coming from information of observer surveys. We describe the relationship between discards and environment, catches of target and other species, effort of the fleet, spatial and temporal variation in discard accessibility, vessel characteristics, strategy of the skippers and market decisions. Unlike hake catches, discards were higher and more dispersed in shallower than in deeper waters. We identified two separate métiers for the Spanish fresh trawling fleet determined by depth and treated total discards as a stock unit susceptible of being monitored, managed and assessed. The strategy of the skipper appears to have a more important effect on discards than vessel characteristics. This study shows the importance of observer data for this fishery and identifies recommendations for the improvement in the scientific usefulness of logbook information

RoMoMatteR: Empowering Roma Girls’ Mattering through Reproductive Justice

Aim: To present a protocol study directed at tackling gender discrimination against Roma girls by empowering their mattering so they can envision their own futures and choose motherhood only if—and when—they are ready. Background: Motherhood among Roma girls (RGM) in Europe impoverishes their lives, puts them at risk of poor physical and mental health and precipitates school dropouts. Overwhelming evidence affirms that the conditions of poverty and the social exclusionary processes they suffer have a very important explanatory weight in their sexual and reproductive decisions. Methods: Through a Community-based Participatory Action Research design, 20–25 Roma girls will be recruited in each one of the four impoverished communities in Bulgaria, Romania and Spain. Data collection and analysis: Desk review about scientific evidences and policies will be carried out to frame the problem. Narratives of Roma women as well as baseline and end line interviews of girl participants will be collected through both qualitative and quantitative techniques. Quantitative data will be gathered through reliable scales of mattering, socio–political agency, satisfaction with life and self. A narrative analysis of the qualitative information generated in the interviews will be carried out. Expected results: (1) uncover contextual and psychosocial patterns of girl-motherhood among Roma women; (2) build critical thinking among Roma girls to actively participate in all decisions affecting them and advocate for their own gender rights within their communities; and (3) empower Roma girls and their significant adults to critically evaluate their own initiatives and provide feedback to their relevant stakeholders. Conclusions: Roma girls will improve their educational aspirations and achievements and their social status while respecting and enhancing Roma values.This initiative is funded by the DG Justice of the European Commission in the Call for proposals for action grants under 2017 Rights Equality and Citizenship Work REC-AG #809813

Towards discard quantification of Data Limited Stocks based in on-board observers data: the case of Spanish fresh trawlers targeting black hake in NW Africa

Quantification of discard per unit effort rates (DPUE) has been proposed by the European Commission as a measure to manage the discarding of commercially fished organisms. In the Spanish fresh trawling fleet operating in North West Africa, both target species of black hakes, Merluccius polli and Merluccius senegalensis are data limited stocks (DLS). Hence, discards of these fleets are even more unknown but not unimportant part of the total catch (retained and discarded). Onboard observer data from commercial surveys from 2016 to 2018 provide a detailed source of scientific information about catches, discards, effort and technical factors in this fleet. This is the first quantitative analysis to model DPUE through generalised linear mixed models (GLMM), based on the explicit distinction between abundance and technical factors coming from information of observer surveys. We describe the relationship between discards and environment, catches of target and other species, effort of the fleet, spatial and temporal variation in discard accessibility, vessel characteristics, strategy of the skippers and market decisions. Unlike hake catches, discards were higher and more dispersed in shallower than in deeper waters. We identified two separate métiers for the Spanish fresh trawling fleet determined by depth and treated total discards as a stock unit susceptible of being monitored, managed and assessed. The strategy of the skipper appears to have a more important effect on discards than vessel characteristics. This study shows the importance of observer data for this fishery and identifies recommendations for the improvement in the scientific usefulness of logbook information.En prens

Continuum Double Exchange Model

We present a continuum model for doped manganites which consist of two species of quantum spin 1/2 fermions interacting with classical spin fields. The phase structure at zero temperature turns out to be considerably rich: antiferromagnetic insulator, antiferromagnetic two band conducting, canted two band conducting, canted one band conducting and ferromagnetic one band conducting phases are identified, all of them being stable against phase separation. There are also regions in the phase diagram where phase separation occurs.Comment: 14 pages, LaTeX2e file, two eps included figures. Published versio

The ALHAMBRA survey: Evolution of galaxy clustering since z∼1

We study the clustering of galaxies as function of luminosity and redshift in the range 0.35< z < 1.25 using data from the Advanced Large Homogeneous Area Medium-Band Redshift Astronomical (ALHAMBRA) survey. The ALHAMBRA data used in this work cover 2.38 deg2 in seven independent fields, after applying a detailed angular selection mask, with accurate photometric redshifts,σz≲ 0.014(1 + z), down to IAB < 24. Given the depth of the survey, we select samples in B-band luminosity down to Lth ≃ 0.16L* at z=0.9. We measure the real-space clustering using the projected correlation function, accounting for photometric redshifts uncertainties. We infer the galaxy bias, and study its evolution with luminosity. We study the effect of sample variance, and confirm earlier results that the Cosmic Evolution Survey (COSMOS) and European Large Area ISO Survey North 1 (ELAIS-N1) fields are dominated by the presence of large structures. For the intermediate and bright samples, Lmed ≳ 0.6L*, we obtain a strong dependence of bias on luminosity, in agreement with previous results at similar redshift. We are able to extend this study to fainter luminosities, where we obtain an almost flat relation, similar to that observed at low redshift. Regarding the evolution of bias with redshift, our results suggest that the different galaxy populations studied reside in haloes covering a range in mass between log10[Mh( h-1M{bull's eye})] ≳ 11.5 for samples with Lmed = 0.3L* and log10[Mh( h-1M⊙)] ≳ 13.0 for samples with Lmed = 2L*, with typical occupation numbers in the range of 1-3 galaxies per halo.Junta de Andalucía P08-TIC-3531Ministerio de Ciencia e Innovación AYA2010-22111- C03-01 CSD2007-0006