For diagnosing melanoma, hematoxylin and eosin (H&E) stained tissue slides remains the gold standard. These images contain quantitative information in different magnifications. In the present study, we investigated whether deep convolutional neural networks can extract structural features of complex tissues directly from these massive size images in a patched way. In order to face the challenge arise from morphological diversity in histopathological slides, we built a multicenter database of 2241 digital whole-slide images from 1321 patients from 2008 to 2018. We trained both ResNet50 and Vgg19 using over 9.95 million patches by transferring learning, and test performance with two kinds of critical classifications: malignant melanomas versus benign nevi in separate and mixed magnification; and distinguish among nevi in maximum magnification. The CNNs achieves superior performance across both tasks, demonstrating an AI capable of classifying skin cancer in the analysis from histopathological images. For making the classifications reasonable, the visualization of CNN representations is furthermore used to identify cells between melanoma and nevi. Regions of interest (ROI) are also located which are significantly helpful, giving pathologists more support of correctly diagnosis.

Credit scoring models based on accepted applications may be biased and their consequences can have a statistical and economic impact. Reject inference is the process of attempting to infer the creditworthiness status of the rejected applications. In this research, we use deep generative models to develop two new semi-supervised Bayesian models for reject inference in credit scoring, in which we model the data generating process to be dependent on a Gaussian mixture. The goal is to improve the classification accuracy in credit scoring models by adding reject applications. Our proposed models infer the unknown creditworthiness of the rejected applications by exact enumeration of the two possible outcomes of the loan (default or non-default). The efficient stochastic gradient optimization technique used in deep generative models makes our models suitable for large data sets. Finally, the experiments in this research show that our proposed models perform better than classical and alternative machine learning models for reject inference in credit scoring.

Nanowire field-effect sensors have recently been developed for label-free detection of biomolecules. In this work, we introduce a computational technique based on Bayesian estimation to determine the physical parameters of the sensor and, more importantly, the properties of the analyte molecules. To that end, we first propose a PDE based model to simulate the device charge transport and electrochemical behavior. Then, the adaptive Metropolis algorithm with delayed rejection (DRAM) is applied to estimate the posterior distribution of unknown parameters, namely molecule charge density, molecule density, doping concentration, and electron and hole mobilities. We determine the device and molecules properties simultaneously, and we also calculate the molecule density as the only parameter after having determined the device parameters. This approach makes it possible not only to determine unknown parameters, but it also shows how well each parameter can be determined by yielding the probability density function (pdf).

In this paper, we propose a novel multi-task learning method based on the deep convolutional network. The proposed deep network has four convolutional layers, three max-pooling layers, and two parallel fully connected layers. To adjust the deep network to multi-task learning problem, we propose to learn a low-rank deep network so that the relation among different tasks can be explored. We proposed to minimize the number of independent parameter rows of one fully connected layer to explore the relations among different tasks, which is measured by the nuclear norm of the parameter of one fully connected layer, and seek a low-rank parameter matrix. Meanwhile, we also propose to regularize another fully connected layer by sparsity penalty, so that the useful features learned by the lower layers can be selected. The learning problem is solved by an iterative algorithm based on gradient descent and back-propagation algorithms. The proposed algorithm is evaluated over benchmark data sets of multiple face attribute prediction, multi-task natural language processing, and joint economics index predictions. The evaluation results show the advantage of the low-rank deep CNN model over multi-task problems.

Remaining Useful Life (RUL) of an equipment or one of its components is defined as the time left until the equipment or component reaches its end of useful life. Accurate RUL estimation is exceptionally beneficial to Predictive Maintenance, and Prognostics and Health Management (PHM). Data driven approaches which leverage the power of algorithms for RUL estimation using sensor and operational time series data are gaining popularity. Existing algorithms, such as linear regression, Convolutional Neural Network (CNN), Hidden Markov Models (HMMs), and Long Short-Term Memory (LSTM), have their own limitations for the RUL estimation task. In this work, we propose a novel Functional Data Analysis (FDA) method called functional Multilayer Perceptron (functional MLP) for RUL estimation. Functional MLP treats time series data from multiple equipment as a sample of random continuous processes over time. FDA explicitly incorporates both the correlations within the same equipment and the random variations across different equipment's sensor time series into the model. FDA also has the benefit of allowing the relationship between RUL and sensor variables to vary over time. We implement functional MLP on the benchmark NASA C-MAPSS data and evaluate the performance using two popularly-used metrics. Results show the superiority of our algorithm over all the other state-of-the-art methods.

In this article we use rate-distortion theory, a branch of information theory devoted to the problem of lossy compression, to shed light on an important problem in latent variable modeling of data: is there room to improve the model? One way to address this question is to find an upper bound on the probability (equivalently a lower bound on the negative log likelihood) that the model can assign to some data as one varies the prior and/or the likelihood function in a latent variable model. The core of our contribution is to formally show that the problem of optimizing priors in latent variable models is exactly an instance of the variational optimization problem that information theorists solve when computing rate-distortion functions, and then to use this to derive a lower bound on negative log likelihood. Moreover, we will show that if changing the prior can improve the log likelihood, then there is a way to change the likelihood function instead and attain the same log likelihood, and thus rate-distortion theory is of relevance to both optimizing priors as well as optimizing likelihood functions. We will experimentally argue for the usefulness of quantities derived from rate-distortion theory in latent variable modeling by applying them to a problem in image modeling.

While the use of deep learning in drug discovery is gaining increasing attention, the lack of methods to compute reliable errors in prediction for Neural Networks prevents their application to guide decision making in domains where identifying unreliable predictions is essential, e.g. precision medicine. Here, we present a framework to compute reliable errors in prediction for Neural Networks using Test-Time Dropout and Conformal Prediction. Specifically, the algorithm consists of training a single Neural Network using dropout, and then applying it N times to both the validation and test sets, also employing dropout in this step. Therefore, for each instance in the validation and test sets an ensemble of predictions were generated. The residuals and absolute errors in prediction for the validation set were then used to compute prediction errors for test set instances using Conformal Prediction. We show using 24 bioactivity data sets from ChEMBL 23 that dropout Conformal Predictors are valid (i.e., the fraction of instances whose true value lies within the predicted interval strongly correlates with the confidence level) and efficient, as the predicted confidence intervals span a narrower set of values than those computed with Conformal Predictors generated using Random Forest (RF) models. Lastly, we show in retrospective virtual screening experiments that dropout and RF-based Conformal Predictors lead to comparable retrieval rates of active compounds. Overall, we propose a computationally efficient framework (as only N extra forward passes are required in addition to training a single network) to harness Test-Time Dropout and the Conformal Prediction framework, and to thereby generate reliable prediction errors for deep Neural Networks.

MUTUALINFORMATION MAXIMIZATION Deep InfoMax (DIM, Hjelm et al., 2019) is a recent approach for unsupervised representation learning that derives embeddings by maximizing the mutual information between the output of an encoder and local patches of the input. DIM builds on Mutual Information Neural Information (MINE, Belghazi et al., 2018), which formulates an estimate Î(X; Y) for the mutual information between random variables X, Y using neural networks. These estimates are obtained by training a classifier (a.k.a, the discriminator or statistics network) to distinguish between samples from the joint distribution and the product of marginals. DIM applies this approach to representation learning by training both the encoder and the discriminator to maximize the mutual information between the random variables corresponding to local input patches and the embeddings. Deep Graph Infomax (DGI) extends this representation learning technique to non-temporal graphs, finding node embeddings that maximize the mutual information between local patches of the graph and summaries of the entire graph. Here, we build on these methods and propose a representation learning technique for spatiotemporal graphs. Furthermore, unlike in previous work, we evaluate our embeddings in the regression rather than classification setting.

Inferring a decision tree from a given dataset is one of the classic problems in machine learning. This problem consists of buildings, from a labelled dataset, a tree such that each node corresponds to a class and a path between the tree root and a leaf corresponds to a conjunction of features to be satisfied in this class. Following the principle of parsimony, we want to infer a minimal tree consistent with the dataset. Unfortunately, inferring an optimal decision tree is known to be NP-complete for several definitions of optimality. Hence, the majority of existing approaches relies on heuristics, and as for the few exact inference approaches, they do not work on large data sets. In this paper, we propose a novel approach for inferring a decision tree of a minimum depth based on the incremental generation of Boolean formula. The experimental results indicate that it scales sufficiently well and the time it takes to run grows slowly with the size of dataset.

Proposed in 1991, Least Mean Square Error Reconstruction for self-organizing network, shortly Lmser, was a further development of the traditional auto-encoder (AE) by folding the architecture with respect to the central coding layer and thus leading to the features of symmetric weights and neurons, as well as jointly supervised and unsupervised learning. However, its advantages were only demonstrated in a one-hidden-layer implementation due to the lack of computing resources and big data at that time. In this paper, we revisit Lmser from the perspective of deep learning, develop Lmser network based on multiple convolutional layers, which is more suitable for image-related tasks, and confirm several Lmser functions with preliminary demonstrations on image recognition, reconstruction, association recall, and so on. Experiments demonstrate that Lmser indeed works as indicated in the original paper, and it has promising performance in various applications.