Chemical multisensor devices need calibration algorithms to estimate gas concentrations. Their possible adoption as indicative air quality measurements devices poses new challenges due to the need to operate in continuous monitoring modes in uncontrolled environments. Several issues, including slow dynamics, continue to affect their real world performances. At the same time, the need for estimating pollutant concentrations on board the devices, espe- cially for wearables and IoT deployments, is becoming highly desirable. In this framework, several calibration approaches have been proposed and tested on a variety of proprietary devices and datasets; still, no thorough comparison is available to researchers. This work attempts a benchmarking of the most promising calibration algorithms according to recent literature with a focus on machine learning approaches. We test the techniques against absolute and dynamic performances, generalization capabilities and computational/storage needs using three different datasets sharing continuous monitoring operation methodology. Our results can guide researchers and engineers in the choice of optimal strategy. They show that non-linear multivariate techniques yield reproducible results, outperforming lin- ear approaches. Specifically, the Support Vector Regression method consistently shows good performances in all the considered scenarios. We highlight the enhanced suitability of shallow neural networks in a trade-off between performance and computational/storage needs. We confirm, on a much wider basis, the advantages of dynamic approaches with respect to static ones that only rely on instantaneous sensor array response. The latter have been shown to be best choice whenever prompt and precise response is needed.

The asymptotic behavior of the stochastic gradient algorithm with a biased gradient estimator is analyzed. Relying on arguments based on the dynamic system theory (chain-recurrence) and the differential geometry (Yomdin theorem and Lojasiewicz inequality), tight bounds on the asymptotic bias of the iterates generated by such an algorithm are derived. The obtained results hold under mild conditions and cover a broad class of high-dimensional nonlinear algorithms. Using these results, the asymptotic properties of the policy-gradient (reinforcement) learning and adaptive population Monte Carlo sampling are studied. Relying on the same results, the asymptotic behavior of the recursive maximum split-likelihood estimation in hidden Markov models is analyzed, too.

The data torrent unleashed by current and upcoming instruments requires scalable analysis methods. Machine Learning approaches scale well. However, separating the instrument measurement from the physical effects of interest, dealing with variable errors, and deriving parameter uncertainties is usually an afterthought. Classic forward-folding analyses with Markov Chain Monte Carlo or Nested Sampling enable parameter estimation and model comparison, even for complex and slow-to-evaluate physical models. However, these approaches require independent runs for each data set, implying an unfeasible number of model evaluations in the Big Data regime. Here we present a new algorithm, collaborative nested sampling, for deriving parameter probability distributions for each observation. Importantly, in our method the number of physical model evaluations scales sub-linearly with the number of data sets, and we make no assumptions about homogeneous errors, Gaussianity, the form of the model or heterogeneity/completeness of the observations. Collaborative nested sampling has immediate application in speeding up analyses of large surveys, integral-field-unit observations, and Monte Carlo simulations.

A latent space model for a family of random graphs assigns real-valued vectors to nodes of the graph such that edge probabilities are determined by latent positions. Latent space models provide a natural statistical framework for graph visualizing and clustering. A latent space model of particular interest is the Random Dot Product Graph (RDPG), which can be fit using an efficient spectral method; however, this method is based on a heuristic that can fail, even in simple cases. Here, we consider a closely related latent space model, the Logistic RDPG, which uses a logistic link function to map from latent positions to edge likelihoods. Over this model, we show that asymptotically exact maximum likelihood inference of latent position vectors can be achieved using an efficient spectral method. Our method involves computing top eigenvectors of a normalized adjacency matrix and scaling eigenvectors using a regression step. The novel regression scaling step is an essential part of the proposed method. In simulations, we show that our proposed method is more accurate and more robust than common practices. We also show the effectiveness of our approach over standard real networks of the karate club and political blogs.

Hi! I'm Jose Portilla and I'm an instructor on Udemy with over 250,000 students enrolled across various courses on Python for Data Science and Machine Learning, R Programming for Data Science, Python for Big Data, and many more. What should I do to become a data scientist? In this post, I'll try my best to help answer this question and point to resources that can help guide you to an answer, also hopefully this post serves as something I can quickly link to my students:) I've broken down the steps into some key topics and discussed helpful details for each. "The secret of getting ahead is getting started." If you are interested in becoming a data scientist the best advice is to begin preparing for your journey now!

Real estate experts like to say that the three most important features of a property are: location, location, location! Likewise, weather events are highly location-dependent. We will see below how a similar perspective is also applicable to machine learning algorithms. In real estate, the buyer is first and foremost concerned about location for at least 3 reasons: (a) the desirability of the surrounding neighborhood; (b) the proximity to schools, businesses, services, etc.; and (c) the value of properties in that area. Similarly, meteorologists tell us that all weather is local.

Tree based learning algorithms are considered to be one of the best and mostly used supervised learning methods. Tree based methods empower predictive models with high accuracy, stability and ease of interpretation. Unlike linear models, they map non-linear relationships quite well. They are adaptable at solving any kind of problem at hand (classification or regression). Methods like decision trees, random forest, gradient boosting are being popularly used in all kinds of data science problems. Hence, for every analyst (fresher also), it's important to learn these algorithms and use them for modeling. This tutorial is meant to help beginners learn tree based modeling from scratch. After the successful completion of this tutorial, one is expected to become proficient at using tree based algorithms and build predictive models. Note: This tutorial requires no prior knowledge of machine learning.

This is great, in the sense that you don't have to worry about accidently forgetting to carry the 1 or remember how each rule in calculus operates. It is still great to have a general understanding of some of the equations you can utilize, distributions you can model and general statistics rules that can help clean up your data! We need to quickly lay out some definitions. In this post we will talk about discrete variables. If you have not heard the term before this references variables that are of a limited set. It actually could include numbers that are decimals pending on the set of variables you are using. However, these rules need to be established. For instance, you can't have 3.5783123 medical procedures in real life.

This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures with certain specified desirable properties. We demonstrate how this model can execute a range of tasks such as generating analogues to a query structure and generating compounds predicted to be active against a biological target. As a proof of principle, the model is first trained to generate molecules that do not contain sulphur. As a second example, the model is trained to generate analogues to the drug Celecoxib, a technique that could be used for scaffold hopping or library expansion starting from a single molecule. Finally, when tuning the model towards generating compounds predicted to be active against the dopamine receptor type 2, the model generates structures of which more than 95% are predicted to be active, including experimentally confirmed actives that have not been included in either the generative model nor the activity prediction model.

In this paper we present a method for the unsupervised clustering of high-dimensional binary data, with a special focus on electronic healthcare records. We present a robust and efficient heuristic to face this problem using tensor decomposition. We present the reasons why this approach is preferable for tasks such as clustering patient records, to more commonly used distance-based methods. We run the algorithm on two datasets of healthcare records, obtaining clinically meaningful results.