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The Blatter radical has been suggested as a building block in future molecular spintronic devices due to its radical character and expected long-spin lifetime. However, whether and how the radical character manifests itself in the charge transport and magnetotransport properties seems to depend on the environment or has not yet been studied. Here, we investigate single-molecule junctions of the Blatter radical molecule in a mechanically controlled break junction device at low temperature. Differential conductance spectroscopy on individual junctions shows two types of zero-bias anomalies attributed to Kondo resonances revealing the ability to retain the open-shell nature of the radical molecule in a two-terminal device. Additionally, a high negative magnetoresistance is also observed in junctions without showing a zero-bias peak. We posit that the high negative magnetoresistance is due to the effect of a singlet-triplet Kondo effect under magnetic field originating from a double-quantum-dot system consisting of a Blatter radical molecule with a strong correlation to a second side-coupled molecule. Our findings not only provide the possibility of using the Blatter radical in a two-terminal system under cryogenic conditions but also reveal the magnetotransport properties emerging from different configurations of the molecule inside a junction., Comment: 17 pages, 5 figures

Personalization generally improves the performance of queries but in a few cases it may also harms it. If we are able to predict and therefore to disable personalization for those situations, the overall performance will be higher and users will be more satisfied with personalized systems. We use some state-of-the-art pre-retrieval query performance predictors and propose some others including the user profile information for the previous purpose. We study the correlations among these predictors and the difference between the personalized and the original queries. We also use classification and regression techniques to improve the results and finally reach a bit more than one third of the maximum ideal performance. We think this is a good starting point within this research line, which certainly needs more effort and improvements.

In this paper, we examine the problem of building a user profile from a set of documents. This profile will consist of a subset of the most representative terms in the documents that best represent user preferences or interests. Inspired by the discrete concentration theory we have conducted an axiomatic study of seven properties that a selection function should fulfill: the minimum and maximum uncertainty principle, invariant to adding zeros, invariant to scale transformations, principle of nominal increase, transfer principle and the richest get richer inequality. We also present a novel selection function based on the use of similarity metrics, and more specifically the cosine measure which is commonly used in information retrieval, and demonstrate that this verifies six of the properties in addition to a weaker variant of the transfer principle, thereby representing a good selection approach. The theoretical study was complemented with an empirical study to compare the performance of different selection criteria (weight- and unweight-based) using real data in a parliamentary setting. In this study, we analyze the performance of the different functions focusing on the two main factors affecting the selection process: profile size (number of terms) and weight distribution. These profiles are then used in a document filtering task to show that our similarity-based approach performs well in terms not only of recommendation accuracy but also efficiency (we obtain smaller profiles and consequently faster recommendations).

In the information age we are living in today, not only are we interested in accessing multimedia objects such as documents, videos, etc. but also in searching for professional experts, people or celebrities, possibly for professional needs or just for fun. Information access systems need to be able to extract and exploit various sources of information (usually in text format) about such individuals, and to represent them in a suitable way usually in the form of a profile. In this article, we tackle the problems of profile-based expert recommendation and document filtering from a machine learning perspective by clustering expert textual sources to build profiles and capture the different hidden topics in which the experts are interested. The experts will then be represented by means of multi-faceted profiles. Our experiments show that this is a valid technique to improve the performance of expert finding and document filtering.

A common task in many political institutions (i.e. Parliament) is to find politicians who are experts in a particular field. In order to tackle this problem, the first step is to obtain politician profiles which include their interests, and these can be automatically learned from their speeches. As a politician may have various areas of expertise, one alternative is to use a set of subprofiles, each of which covers a different subject. In this study, we propose a novel approach for this task by using latent Dirichlet allocation (LDA) to determine the main underlying topics of each political speech, and to distribute the related terms among the different topic-based subprofiles. With this objective, we propose the use of fifteen distance and similarity measures to automatically determine the optimal number of topics discussed in a document, and to demonstrate that every measure converges into five strategies: Euclidean, Dice, Sorensen, Cosine and Overlap. Our experimental results showed that the scores of the different accuracy metrics of the proposed strategies tended to be higher than those of the baselines for expert recommendation tasks, and that the use of an appropriate number of topics has proved relevant.

In this paper we study the venue recommendation problem in order to help researchers to identify a journal or conference to submit a given paper. A common approach to tackle this problem is to build profiles defining the scope of each venue. Then, these profiles are compared against the target paper. In our approach we will study how clustering techniques can be used to construct topic-based profiles and use an Information Retrieval based approach to obtain the final recommendations. Additionally, we will explore how the use of authorship, representing a complementary piece of information, helps to improve the recommendations.

In the context of content-based recommender systems, the aim of this paper is to determine how better profiles can be built and how these affect the recommendation process based on the incorporation of temporality, i.e. the inclusion of time in the recommendation process, and topicality, i.e. the representation of texts associated with users and items using topics and their combination. The main contribution of the paper is to present two different ways of hybridising these two dimensions and to evaluate and compare them with other alternatives.

Translation automation mechanisms and tools have been developed for several years to bring people who speak different languages together. A "new search only approach to machine translation" was adopted to tackle some of the slowness and inaccuracy of the other technologies. The idea is to develop a solution that, by indexing an incremental set of words that combine a certain semantic meaning, makes it possible to create a process of correspondence between their native language record and the language of translation. This research principle assumes that the vocabulary used in a given type of publication/document is relatively limited in terms of language style and word diversity, which enhances the greater effect of instantaneously and rigor in the translation process through the indexing process. A volume of electronic text documents where processed and loaded into a database, and analyzed and measured in order confirm the previous premise. Although the observed and projected metric values did not give encouraging results, it was possible to develop and make available a translation tool using this approach., Comment: 17 pages, 13 figures, 12 tables

Despite the robust security features inherent in the 5G framework, attackers will still discover ways to disrupt 5G unmanned aerial vehicle (UAV) operations and decrease UAV control communication performance in Air-to-Ground (A2G) links. Operating under the assumption that the 5G UAV communications infrastructure will never be entirely secure, we propose Deep Attention Recognition (DAtR) as a solution to identify attacks based on a small deep network embedded in authenticated UAVs. Our proposed solution uses two observable parameters: the Signal-to-Interference-plus-Noise Ratio (SINR) and the Reference Signal Received Power (RSSI) to recognize attacks under Line-of-Sight (LoS), Non-Line-of-Sight (NLoS), and a probabilistic combination of the two conditions. In the tested scenarios, a number of attackers are located in random positions, while their power is varied in each simulation. Moreover, terrestrial users are included in the network to impose additional complexity on attack detection. To improve the systems overall performance in the attack scenarios, we propose complementing the deep network decision with two mechanisms based on data manipulation and majority voting techniques. We compare several performance parameters in our proposed Deep Network. For example, the impact of Long Short-Term-Memory (LSTM) and Attention layers in terms of their overall accuracy, the window size effect, and test the accuracy when only partial data is available in the training process. Finally, we benchmark our deep network with six widely used classifiers regarding classification accuracy. Our algorithms accuracy exceeds 4% compared with the eXtreme Gradient Boosting (XGB) classifier in LoS condition and around 3% in the short distance NLoS condition. Considering the proposed deep network, all other classifiers present lower accuracy than XGB., Comment: 17 pages, 11 figures

Only increasing accuracy without considering uncertainty may negatively impact Deep Neural Network (DNN) decision-making and decrease its reliability. This paper proposes five combined preprocessing and post-processing methods for time-series binary classification problems that simultaneously increase the accuracy and reliability of DNN outputs applied in a 5G UAV security dataset. These techniques use DNN outputs as input parameters and process them in different ways. Two methods use a well-known Machine Learning (ML) algorithm as a complement, and the other three use only confidence values that the DNN estimates. We compare seven different metrics, such as the Expected Calibration Error (ECE), Maximum Calibration Error (MCE), Mean Confidence (MC), Mean Accuracy (MA), Normalized Negative Log Likelihood (NLL), Brier Score Loss (BSL), and Reliability Score (RS) and the tradeoffs between them to evaluate the proposed hybrid algorithms. First, we show that the eXtreme Gradient Boosting (XGB) classifier might not be reliable for binary classification under the conditions this work presents. Second, we demonstrate that at least one of the potential methods can achieve better results than the classification in the DNN softmax layer. Finally, we show that the prospective methods may improve accuracy and reliability with better uncertainty calibration based on the assumption that the RS determines the difference between MC and MA metrics, and this difference should be zero to increase reliability. For example, Method 3 presents the best RS of 0.65 even when compared to the XGB classifier, which achieves RS of 7.22., Comment: 6 pages, 4 figures

When users exchange data with Unmanned Aerial vehicles - (UAVs) over air-to-ground (A2G) wireless communication networks, they expose the link to attacks that could increase packet loss and might disrupt connectivity. For example, in emergency deliveries, losing control information (i.e data related to the UAV control communication) might result in accidents that cause UAV destruction and damage to buildings or other elements in a city. To prevent these problems, these issues must be addressed in 5G and 6G scenarios. This research offers a deep learning (DL) approach for detecting attacks in UAVs equipped with orthogonal frequency division multiplexing (OFDM) receivers on Clustered Delay Line (CDL) channels in highly complex scenarios involving authenticated terrestrial users, as well as attackers in unknown locations. We use the two observable parameters available in 5G UAV connections: the Received Signal Strength Indicator (RSSI) and the Signal to Interference plus Noise Ratio (SINR). The prospective algorithm is generalizable regarding attack identification, which does not occur during training. Further, it can identify all the attackers in the environment with 20 terrestrial users. A deeper investigation into the timing requirements for recognizing attacks show that after training, the minimum time necessary after the attack begins is 100 ms, and the minimum attack power is 2 dBm, which is the same power that the authenticated UAV uses. Our algorithm also detects moving attackers from a distance of 500 m., Comment: 6 pages, 6 figures

Unmanned aerial vehicle (UAV) systems are vulnerable to jamming from self-interested users who utilize radio devices for their benefits during UAV transmissions. The vulnerability occurs due to the open nature of air-to-ground (A2G) wireless communication networks, which may enable network-wide attacks. This paper presents two strategies to identify Jammers in UAV networks. The first strategy is based on time series approaches for anomaly detection where the signal available in resource blocks are decomposed statistically to find trend, seasonality, and residues, while the second is based on newly designed deep networks. The joined technique is suitable for UAVs because the statistical model does not require heavy computation processing but is limited in generalizing possible attack's identification. On the other hand, the deep network can classify attacks accurately but requires more resources. The simulation considers the location and power of the jamming attacks and the UAV position related to the base station. The statistical method technique made it feasible to identify 84.38 % of attacks when the attacker was at 30 m from the UAV. Furthermore, the Deep network's accuracy was approximately 99.99 % for jamming powers greater than two and jammer distances less than 200 meters., Comment: 7 pages, 9 figures, submitted to VTC conference

Increasing the cardinality of categorical variables might decrease the overall performance of machine learning (ML) algorithms. This paper presents a novel computational preprocessing method to convert categorical to numerical variables ML algorithms. It uses a supervised binary classifier to extract additional context-related features from the categorical values. Up to two numerical variables per categorical variable are created, depending on the compression achieved by the Principal Component Analysis (PCA). The method requires two hyperparameters: a threshold related to the distribution of categories in the variables and the PCA representativeness. This paper applies the proposed approach to the well-known cybersecurity NSLKDD dataset to select and convert three categorical features to numerical features. After choosing the threshold parameter, we use conditional probabilities to convert the three categorical variables into six new numerical variables. After that, we feed these numerical variables to the PCA algorithm and select the whole or partial numbers of the Principal Components (PCs). Finally, by applying binary classification with ten different classifiers, we measure the performance of the new encoder and compare it with the other 17 well-known category encoders. The new technique achieves the highest performance related to accuracy and Area Under the Curve (AUC) on high cardinality categorical variables. Also, we define the harmonic average metrics to find the best trade-off between train and test performances and prevent underfitting and overfitting. Ultimately, the number of newly created numerical variables is minimal. This data reduction improves computational processing time in Internet of things (IoT) devices in future telecommunication networks., Comment: 6 pages, 4 figures, 5 tables

The analysis of individual X-ray sources that appear in a crowded field can easily be compromised by the misallocation of recorded events to their originating sources. Even with a small number of sources, that nonetheless have overlapping point spread functions, the allocation of events to sources is a complex task that is subject to uncertainty. We develop a Bayesian method designed to sift high-energy photon events from multiple sources with overlapping point spread functions, leveraging the differences in their spatial, spectral, and temporal signatures. The method probabilistically assigns each event to a given source. Such a disentanglement allows more detailed spectral or temporal analysis to focus on the individual component in isolation, free of contamination from other sources or the background. We are also able to compute source parameters of interest like their locations, relative brightness, and background contamination, while accounting for the uncertainty in event assignments. Simulation studies that include event arrival time information demonstrate that the temporal component improves event disambiguation beyond using only spatial and spectral information. The proposed methods correctly allocate up to 65% more events than the corresponding algorithms that ignore event arrival time information. We apply our methods to two stellar X-ray binaries, UV Cet and HBC515 A, observed with Chandra. We demonstrate that our methods are capable of removing the contamination due to a strong flare on UV Cet B in its companion approximately 40 times weaker during that event, and that evidence for spectral variability at timescales of a few ks can be determined in HBC515 Aa and HBC515 Ab.

Medication adherence is a problem of widespread concern in clinical care. Poor adherence is a particular problem for patients with chronic diseases requiring long-term medication because poor adherence can result in less successful treatment outcomes and even preventable deaths. Existing methods to collect information about patient adherence are resource-intensive or do not successfully detect low-adherers with high accuracy. Acknowledging that health measures recorded at clinic visits are more reliably recorded than a patient's adherence, we have developed an approach to infer medication adherence rates based on longitudinally recorded health measures that are likely impacted by time-varying adherence behaviors. Our framework permits the inclusion of baseline health characteristics and socio-demographic data. We employ a modular inferential approach. First, we fit a two-component model on a training set of patients who have detailed adherence data obtained from electronic medication monitoring. One model component predicts adherence behaviors only from baseline health and socio-demographic information, and the other predicts longitudinal health measures given the adherence and baseline health measures. Posterior draws of relevant model parameters are simulated from this model using Markov chain Monte Carlo methods. Second, we develop an approach to infer medication adherence from the time-varying health measures using a Sequential Monte Carlo algorithm applied to a new set of patients for whom no adherence data are available. We apply and evaluate the method on a cohort of hypertensive patients, using baseline health comorbidities, socio-demographic measures, and blood pressure measured over time to infer patients' adherence to antihypertensive medication., Comment: 19 pages, 8 figures

Recent synthetic studies on the organic molecules tetracene and pentacene have found certain dimers and oligomers to exhibit an intense absorption in the visible region of the spectrum which is not present in the monomer or many previously-studied dimers. In this article we combine experimental synthesis with electronic structure theory and spectral computation to show that this absorption arises from an otherwise dark charge-transfer excitation 'borrowing intensity' from an intense UV excitation. Further, by characterizing the role of relevant monomer molecular orbitals, we arrive at a design principle that allows us to predict the presence or absence of an additional absorption based on the bonding geometry of the dimer. We find this rule correctly explains the spectra of a wide range of acene derivatives and solves an unexplained structure-spectrum phenomenon first observed seventy years ago. These results pave the way for the design of highly absorbent chromophores with applications ranging from photovoltaics to liquid crystals., Comment: 29 pages, 63 pages with SI, 5 figures

One of the most significant barriers to medication treatment is patients' non-adherence to a prescribed medication regimen. The extent of the impact of poor adherence on resulting health measures is often unknown, and typical analyses ignore the time-varying nature of adherence. This paper develops a modeling framework for longitudinally recorded health measures modeled as a function of time-varying medication adherence or other time-varying covariates. Our framework, which relies on normal Bayesian dynamic linear models (DLMs), accounts for time-varying covariates such as adherence and non-dynamic covariates such as baseline health characteristics. Given the inefficiencies using standard inferential procedures for DLMs associated with infrequent and irregularly recorded response data, we develop an approach that relies on factoring the posterior density into a product of two terms; a marginal posterior density for the non-dynamic parameters, and a multivariate normal posterior density of the dynamic parameters conditional on the non-dynamic ones. This factorization leads to a two-stage process for inference in which the non-dynamic parameters can be inferred separately from the time-varying parameters. We demonstrate the application of this model to the time-varying effect of anti-hypertensive medication on blood pressure levels from a cohort of patients diagnosed with hypertension. Our model results are compared to ones in which adherence is incorporated through non-dynamic summaries.

MRA (Multilingual Report Annotator) is a web application that translates Radiology text and annotates it with RadLex terms. Its goal is to explore the solution of translating non-English Radiology reports as a way to solve the problem of most of the Text Mining tools being developed for English. In this brief paper we explain the language barrier problem and shortly describe the application. MRA can be found at https://github.com/lasigeBioTM/MRA .

The popularity of online surveys has increased the prominence of using weights that capture units' probabilities of inclusion for claims of representativeness. Yet, much uncertainty remains regarding how these weights should be employed in the analysis of survey experiments: Should they be used or ignored? If they are used, which estimators are preferred? We offer practical advice, rooted in the Neyman-Rubin model, for researchers producing and working with survey experimental data. We examine simple, efficient estimators for analyzing these data, and give formulae for their biases and variances. We provide simulations that examine these estimators as well as real examples from experiments administered online through YouGov. We find that for examining the existence of population treatment effects using high-quality, broadly representative samples recruited by top online survey firms, sample quantities, which do not rely on weights, are often sufficient. We found that Sample Average Treatment Effect (SATE) estimates did not appear to differ substantially from their weighted counterparts, and they avoided the substantial loss of statistical power that accompanies weighting. When precise estimates of Population Average Treatment Effects (PATE) are essential, we analytically show post-stratifying on survey weights and/or covariates highly correlated with the outcome to be a conservative choice. While we show these substantial gains in simulations, we find limited evidence of them in practice., Comment: 26 pages, 4 figures

We have designed and synthesized five azulene derivatives containing gold- binding groups at different points of connectivity within the azulene core to probe the effects of quantum interference through single-molecule conductance measurements. We compare conducting paths through the 5-membered ring, 7-membered ring, and across the long axis of azulene. We find that changing the points of connectivity in the azulene impacts the optical properties (as determined from UV-Vis absorption spectra) and the conductivity. Importantly, we show here that simple models cannot be used to predict quantum interference characteristics of non-alternant hydrocarbons. As an exemplary case, we show that azulene derivatives that are predicted to exhibit destructive interference based on widely accepted atom-counting models show a significant conductance at low biases. Although simple models to predict the low-bias conductance do not hold with all azulene derivatives, we show that the measured conductance trend for all molecules studied actually agrees with predictions based on the more complete GW calculations for model systems., Comment: 16 pages, 4 figures

This paper presents a procedure to determine a complete belief function from the known values of belief for some of the subsets of the frame of discerment. The method is based on the principle of minimum commitment and a new principle called the focusing principle. This additional principle is based on the idea that belief is specified for the most relevant sets: the focal elements. The resulting procedure is compared with existing methods of building complete belief functions: the minimum specificity principle and the least commitment principle., Comment: Appears in Proceedings of the Ninth Conference on Uncertainty in Artificial Intelligence (UAI1993)

In this paper we study different concepts of independence for convex sets of probabilities. There will be two basic ideas for independence. The first is irrelevance. Two variables are independent when a change on the knowledge about one variable does not affect the other. The second one is factorization. Two variables are independent when the joint convex set of probabilities can be decomposed on the product of marginal convex sets. In the case of the Theory of Probability, these two starting points give rise to the same definition. In the case of convex sets of probabilities, the resulting concepts will be strongly related, but they will not be equivalent. As application of the concept of independence, we shall consider the problem of building a global convex set from marginal convex sets of probabilities., Comment: Appears in Proceedings of the Eleventh Conference on Uncertainty in Artificial Intelligence (UAI1995)

The criterion commonly used in directed acyclic graphs (dags) for testing graphical independence is the well-known d-separation criterion. It allows us to build graphical representations of dependency models (usually probabilistic dependency models) in the form of belief networks, which make easy interpretation and management of independence relationships possible, without reference to numerical parameters (conditional probabilities). In this paper, we study the following combinatorial problem: finding the minimum d-separating set for two nodes in a dag. This set would represent the minimum information (in the sense of minimum number of variables) necessary to prevent these two nodes from influencing each other. The solution to this basic problem and some of its extensions can be useful in several ways, as we shall see later. Our solution is based on a two-step process: first, we reduce the original problem to the simpler one of finding a minimum separating set in an undirected graph, and second, we develop an algorithm for solving it., Comment: Appears in Proceedings of the Twelfth Conference on Uncertainty in Artificial Intelligence (UAI1996)

Decomposable dependency models and their graphical counterparts, i.e., chordal graphs, possess a number of interesting and useful properties. On the basis of two characterizations of decomposable models in terms of independence relationships, we develop an exact algorithm for recovering the chordal graphical representation of any given decomposable model. We also propose an algorithm for learning chordal approximations of dependency models isomorphic to general undirected graphs., Comment: Appears in Proceedings of the Thirteenth Conference on Uncertainty in Artificial Intelligence (UAI1997)

Information Retrieval (IR) is concerned with the identification of documents in a collection that are relevant to a given information need, usually represented as a query containing terms or keywords, which are supposed to be a good description of what the user is looking for. IR systems may improve their effectiveness (i.e., increasing the number of relevant documents retrieved) by using a process of query expansion, which automatically adds new terms to the original query posed by an user. In this paper we develop a method of query expansion based on Bayesian networks. Using a learning algorithm, we construct a Bayesian network that represents some of the relationships among the terms appearing in a given document collection; this network is then used as a thesaurus (specific for that collection). We also report the results obtained by our method on three standard test collections., Comment: Appears in Proceedings of the Fourteenth Conference on Uncertainty in Artificial Intelligence (UAI1998)

Multilabel classification is a relatively recent subfield of machine learning. Unlike to the classical approach, where instances are labeled with only one category, in multilabel classification, an arbitrary number of categories is chosen to label an instance. Due to the problem complexity (the solution is one among an exponential number of alternatives), a very common solution (the binary method) is frequently used, learning a binary classifier for every category, and combining them all afterwards. The assumption taken in this solution is not realistic, and in this work we give examples where the decisions for all the labels are not taken independently, and thus, a supervised approach should learn those existing relationships among categories to make a better classification. Therefore, we show here a generic methodology that can improve the results obtained by a set of independent probabilistic binary classifiers, by using a combination procedure with a classifier trained on the co-occurrences of the labels. We show an exhaustive experimentation in three different standard corpora of labeled documents (Reuters-21578, Ohsumed-23 and RCV1), which present noticeable improvements in all of them, when using our methodology, in three probabilistic base classifiers., Comment: 14 pages, 1 figure, under review

The contribution of a specific hydrogen bond in apoflavodoxin to protein stability is investigated by combining theory, experiment and simulation. Although hydrogen bonds are major determinants of protein structure and function, their contribution to protein stability is still unclear and widely debated. The best method so far devised to estimate the contribution of side-chain interactions to protein stability is double-mutant-cycle analysis, but the interaction energies so derived are not identical to incremental binding energies (the energies quantifying net contributions of two interacting groups to protein stability). Here we introduce double-deletion analysis of isolated residue pairs as a means to precisely quantify incremental binding. The method is exemplified by studying a surface-exposed hydrogen bond in a model protein (Asp96/Asn128 in apoflavodoxin). Combined substitution of these residues by alanines slightly destabilizes the protein, due to a decrease in hydrophobic surface burial. Subtraction of this effect, however, clearly indicates that the hydrogen-bonded groups in fact destabilize the native conformation. In addition, Molecular Dynamics simulations and classic double-mutant-cycle analysis explain quantitatively that, due to frustration, the hydrogen bond must form in the native structure because, when the two groups get approximated upon folding their binding becomes favorable. We would like to remark two facts: that this is the first time the contribution of a specific hydrogen bond to protein stability has been measured from experiment, and that more hydrogen bonds need to be analyzed in order to draw general conclusions on protein hydrogen bonds energetics. To that end, the double deletion method should be of help., Comment: 41 pages, To appear in Biophysical Journal (in press)