This paper considers the problem of estimating the unknown intervention targets in a causal directed acyclic graph from observational and interventional data. The focus is on soft interventions in linear structural equation models (SEMs). Current approaches to causal structure learning either work with known intervention targets or use hypothesis testing to discover the unknown intervention targets even for linear SEMs. This severely limits their scalability and sample complexity. This paper proposes a scalable and efficient algorithm that consistently identifies all intervention targets. The pivotal idea is to estimate the intervention sites from the difference between the precision matrices associated with the observational and interventional datasets. It involves repeatedly estimating such sites in different subsets of variables. The proposed algorithm can be used to also update a given observational Markov equivalence class into the interventional Markov equivalence class. Consistency, Markov equivalency, and sample complexity are established analytically. Finally, simulation results on both real and synthetic data demonstrate the gains of the proposed approach for scalable causal structure recovery. Implementation of the algorithm and the code to reproduce the simulation results are available at \url{https://github.com/bvarici/intervention-estimation}.

In this paper we study the statistical properties of Principal Components Regression with Laplacian Eigenmaps (PCR-LE), a method for nonparametric regression based on Laplacian Eigenmaps (LE). PCR-LE works by projecting a vector of observed responses ${\bf Y} = (Y_1,\ldots,Y_n)$ onto a subspace spanned by certain eigenvectors of a neighborhood graph Laplacian. We show that PCR-LE achieves minimax rates of convergence for random design regression over Sobolev spaces. Under sufficient smoothness conditions on the design density $p$, PCR-LE achieves the optimal rates for both estimation (where the optimal rate in squared $L^2$ norm is known to be $n^{-2s/(2s + d)}$) and goodness-of-fit testing ($n^{-4s/(4s + d)}$). We also show that PCR-LE is \emph{manifold adaptive}: that is, we consider the situation where the design is supported on a manifold of small intrinsic dimension $m$, and give upper bounds establishing that PCR-LE achieves the faster minimax estimation ($n^{-2s/(2s + m)}$) and testing ($n^{-4s/(4s + m)}$) rates of convergence. Interestingly, these rates are almost always much faster than the known rates of convergence of graph Laplacian eigenvectors to their population-level limits; in other words, for this problem regression with estimated features appears to be much easier, statistically speaking, than estimating the features itself. We support these theoretical results with empirical evidence.

Naive Bayes is a popular probabilistic model appreciated for its simplicity and interpretability. However, the usual form of the related classifier suffers from two major problems. First, as caring about the observations' law, it cannot consider complex features. Moreover, it considers the conditional independence of the observations given the hidden variable. This paper introduces the original Neural Naive Bayes, modeling the parameters of the classifier induced from the Naive Bayes with neural network functions. This allows to correct the first problem. We also introduce new Neural Pooled Markov Chain models, alleviating the independence condition. We empirically study the benefits of these models for Sentiment Analysis, dividing the error rate of the usual classifier by 4.5 on the IMDB dataset with the FastText embedding.

Machine learning (ML) is increasingly often used to inform high-stakes decisions. As complex ML models (e.g., deep neural networks) are often considered black boxes, a wealth of procedures has been developed to shed light on their inner workings and the ways in which their predictions come about, defining the field of 'explainable AI' (XAI). Saliency methods rank input features according to some measure of 'importance'. Such methods are difficult to validate since a formal definition of feature importance is, thus far, lacking. It has been demonstrated that some saliency methods can highlight features that have no statistical association with the prediction target (suppressor variables). To avoid misinterpretations due to such behavior, we propose the actual presence of such an association as a necessary condition and objective preliminary definition for feature importance. We carefully crafted a ground-truth dataset in which all statistical dependencies are well-defined and linear, serving as a benchmark to study the problem of suppressor variables. We evaluate common explanation methods including LRP, DTD, PatternNet, PatternAttribution, LIME, Anchors, SHAP, and permutation-based methods with respect to our objective definition. We show that most of these methods are unable to distinguish important features from suppressors in this setting.

Recent advances in molecular machine learning, especially deep neural networks such as Graph Neural Networks (GNNs) for predicting structure activity relationships (SAR) have shown tremendous potential in computer-aided drug discovery. However, the applicability of such deep neural networks are limited by the requirement of large amounts of training data. In order to cope with limited training data for a target task, transfer learning for SAR modeling has been recently adopted to leverage information from data of related tasks. In this work, in contrast to the popular parameter-based transfer learning such as pretraining, we develop novel deep transfer learning methods TAc and TAc-fc to leverage source domain data and transfer useful information to the target domain. TAc learns to generate effective molecular features that can generalize well from one domain to another, and increase the classification performance in the target domain. Additionally, TAc-fc extends TAc by incorporating novel components to selectively learn feature-wise and compound-wise transferability. We used the bioassay screening data from PubChem, and identified 120 pairs of bioassays such that the active compounds in each pair are more similar to each other compared to its inactive compounds. Overall, TAc achieves the best performance with average ROC-AUC of 0.801; it significantly improves ROC-AUC of 83% target tasks with average task-wise performance improvement of 7.102%, compared to the best baseline FCN-dmpna (DT). Our experiments clearly demonstrate that TAc achieves significant improvement over all baselines across a large number of target tasks. Furthermore, although TAc-fc achieves slightly worse ROC-AUC on average compared to TAc (0.798 vs 0.801), TAc-fc still achieves the best performance on more tasks in terms of PR-AUC and F1 compared to other methods.

Build, train, test and deploy AI models to classify fashion items using Google Teachable Machine. Build, train and deploy advanced AI to detect Diabetic Retinopathy disease using DataRobot AI. Leverage the power of AI to solve regression tasks and predict used car prices using DataRobot AI. Evaluate trained AI models using various KPIs such as confusion matrix, classification accuracy, and error rate. Understand the theory and intuition behind Residual Neural Networks (ResNets), a state-of-the-art deep NNs that are widely adopted in several industries.

Every step we take in the digital world leaves behind a record of our behavior; a digital footprint. Research has suggested that algorithms can translate these digital footprints into accurate estimates of psychological characteristics, including personality traits, mental health or intelligence. The mechanisms by which AI generates these insights, however, often remain opaque. In this paper, we show how Explainable AI (XAI) can help domain experts and data subjects validate, question, and improve models that classify psychological traits from digital footprints. We elaborate on two popular XAI methods (rule extraction and counterfactual explanations) in the context of Big Five personality predictions (traits and facets) from financial transactions data (N = 6,408). First, we demonstrate how global rule extraction sheds light on the spending patterns identified by the model as most predictive for personality, and discuss how these rules can be used to explain, validate, and improve the model. Second, we implement local rule extraction to show that individuals are assigned to personality classes because of their unique financial behavior, and that there exists a positive link between the model's prediction confidence and the number of features that contributed to the prediction. Our experiments highlight the importance of both global and local XAI methods. By better understanding how predictive models work in general as well as how they derive an outcome for a particular person, XAI promotes accountability in a world in which AI impacts the lives of billions of people around the world.

To evaluate the performance of a deep learning–based algorithm for automatic detection and labeling of rib fractures from multicenter chest CT images. This retrospective study included 10 943 patients (mean age, 55 years; 6418 men) from six hospitals (January 1, 2017 to December 30, 2019), which consisted of patients with and without rib fractures who underwent CT. The patients were separated into one training set (n 2425), two lesion-level test sets (n 362 and 105), and one examination-level test set (n 8051). Free-response receiver operating characteristic (FROC) score (mean sensitivity of seven different false-positive rates), precision, sensitivity, and F1 score were used as metrics to assess rib fracture detection performance. Area under the receiver operating characteristic curve (AUC), sensitivity, and specificity were employed to evaluate the classification accuracy.

There is a growing need for anomaly detection methods that can broaden the search for new particles in a model-agnostic manner. Most proposals for new methods focus exclusively on signal sensitivity. However, it is not enough to select anomalous events - there must also be a strategy to provide context to the selected events. We propose the first complete strategy for unsupervised detection of non-resonant anomalies that includes both signal sensitivity and a data-driven method for background estimation. Our technique is built out of two simultaneously-trained autoencoders that are forced to be decorrelated from each other. This method can be deployed offline for non-resonant anomaly detection and is also the first complete online-compatible anomaly detection strategy. We show that our method achieves excellent performance on a variety of signals prepared for the ADC2021 data challenge.

Raman spectroscopy in combination with machine learning has significant promise for applications in clinical settings as a rapid, sensitive, and label-free identification method. These approaches perform well in classifying data that contains classes that occur during the training phase. However, in practice, there are always substances whose spectra have not yet been taken or are not yet known and when the input data are far from the training set and include new classes that were not seen at the training stage, a significant number of false positives are recorded which limits the clinical relevance of these algorithms. Here we show that these obstacles can be overcome by implementing recently introduced Entropic Open Set and Objectosphere loss functions. To demonstrate the efficiency of this approach, we compiled a database of Raman spectra of 40 chemical classes separating them into 20 biologically relevant classes comprised of amino acids, 10 irrelevant classes comprised of bio-related chemicals, and 10 classes that the Neural Network has not seen before, comprised of a variety of other chemicals. We show that this approach enables the network to effectively identify the unknown classes while preserving high accuracy on the known ones, dramatically reducing the number of false positives while preserving high accuracy on the known classes, which will allow this technique to bridge the gap between laboratory experiments and clinical applications.