Linear principal component analysis (PCA), nonlinear PCA, and linear independent component analysis (ICA) -- those are three methods with single-layer autoencoder formulations for learning linear transformations from data. Linear PCA learns orthogonal transformations (rotations) that orient axes to maximise variance, but it suffers from a subspace rotational indeterminacy: it fails to find a unique rotation for axes that share the same variance. Both nonlinear PCA and linear ICA reduce the subspace indeterminacy from rotational to permutational by maximising statistical independence under the assumption of unit variance. The relationship between all three can be understood by the singular value decomposition of the linear ICA transformation into a sequence of rotation, scale, rotation. Linear PCA learns the first rotation; nonlinear PCA learns the second. The scale is simply the inverse of the standard deviations. The problem is that, in contrast to linear PCA, conventional nonlinear PCA cannot be used directly on the data to learn the first rotation, the first being special as it reduces dimensionality and orders by variances. In this paper, we have identified the cause, and as a solution we propose $\sigma$-PCA: a unified neural model for linear and nonlinear PCA as single-layer autoencoders. One of its key ingredients: modelling not just the rotation but also the scale -- the variances. This model bridges the disparity between linear and nonlinear PCA. And so, like linear PCA, it can learn a semi-orthogonal transformation that reduces dimensionality and orders by variances, but, unlike linear PCA, it does not suffer from rotational indeterminacy.

This paper revisits two prominent adaptive filtering algorithms, namely recursive least squares (RLS) and equivariant adaptive source separation (EASI), through the lens of algorithm unrolling. Building upon the unrolling methodology, we introduce novel task-based deep learning frameworks, denoted as Deep RLS and Deep EASI. These architectures transform the iterations of the original algorithms into layers of a deep neural network, enabling efficient source signal estimation by leveraging a training process. To further enhance performance, we propose training these deep unrolled networks utilizing a surrogate loss function grounded on Stein's unbiased risk estimator (SURE). Our empirical evaluations demonstrate that the Deep RLS and Deep EASI networks outperform their underlying algorithms. Moreover, the efficacy of SURE-based training in comparison to conventional mean squared error loss is highlighted by numerical experiments. The unleashed potential of SURE-based training in this paper sets a benchmark for future employment of SURE either for training purposes or as an evaluation metric for generalization performance of neural networks.

Neurons learning under an unsupervised Hebbian learning rule can perform a nonlinear generalization of principal component analysis. This relationship between nonlinear PCA and nonlinear neurons is reviewed. The stable fixed points of the neuron learning dynamics correspond to the maxima of the statist,ic optimized under non(cid:173) linear PCA. However, in order to predict. This is shown for a simple model. Methods of statistical mechanics can be used to find the optima of the objective function of non-linear PCA.

In this work, we consider the application of model-based deep learning in nonlinear principal component analysis (PCA). Inspired by the deep unfolding methodology, we propose a task-based deep learning approach, referred to as Deep-RLS, that unfolds the iterations of the well-known recursive least squares (RLS) algorithm into the layers of a deep neural network in order to perform nonlinear PCA. In particular, we formulate the nonlinear PCA for the blind source separation (BSS) problem and show through numerical analysis that Deep-RLS results in a significant improvement in the accuracy of recovering the source signals in BSS when compared to the traditional RLS algorithm.

Linear principal component analysis (PCA) can be extended to a nonlinear PCA by using artificial neural networks. But the benefit of curved components requires a careful control of the model complexity. Moreover, standard techniques for model selection, including cross-validation and more generally the use of an independent test set, fail when applied to nonlinear PCA because of its inherent unsupervised characteristics. This paper presents a new approach for validating the complexity of nonlinear PCA models by using the error in missing data estimation as a criterion for model selection. It is motivated by the idea that only the model of optimal complexity is able to predict missing values with the highest accuracy. While standard test set validation usually favours over-fitted nonlinear PCA models, the proposed model validation approach correctly selects the optimal model complexity.

Machine learning, data mining and artificial intelligence (AI) based methods have been used to determine the relations between chemical structure and biological activity, called quantitative structure activity relationships (QSARs) for the compounds. Pre-processing of the dataset, which includes the mapping from a large number of molecular descriptors in the original high dimensional space to a small number of components in the lower dimensional space while retaining the features of the original data, is the first step in this process. A common practice is to use a mapping method for a dataset without prior analysis. This pre-analysis has been stressed in our work by applying it to two important classes of QSAR prediction problems: drug design (predicting anti-HIV-1 activity) and predictive toxicology (estimating hepatocarcinogenicity of chemicals). We apply one linear and two nonlinear mapping methods on each of the datasets. Based on this analysis, we conclude the nature of the inherent relationships between the elements of each dataset, and hence, the mapping method best suited for it. We also show that proper preprocessing can help us in choosing the right feature extraction tool as well as give an insight about the type of classifier pertinent for the given problem.

Linear neurons learning under an unsupervised Hebbian rule can learn to perform a linear statistical analysis ofthe input data. This was first shown by Oja (1982), who proposed a learning rule which finds the first principal component of the variance matrix of the input data. Based on this model, Oja (1989), Sanger (1989), and many others have devised numerous neural networks which find many components of this matrix. These networks perform principal component analysis (PCA), a well-known method of statistical analysis.

Linear neurons learning under an unsupervised Hebbian rule can learn to perform a linear statistical analysis ofthe input data. This was first shown by Oja (1982), who proposed a learning rule which finds the first principal component of the variance matrix of the input data. Based on this model, Oja (1989), Sanger (1989), and many others have devised numerous neural networks which find many components of this matrix. These networks perform principal component analysis (PCA), a well-known method of statistical analysis.

Linear neurons learning under an unsupervised Hebbian rule can learn to perform a linear statistical analysis ofthe input data. This was first shown by Oja (1982), who proposed a learning rule which finds the first principal component of the variance matrix of the input data. Based on this model, Oja (1989), Sanger (1989), and many others have devised numerous neural networks which find many components of this matrix. These networks perform principal component analysis (PCA), a well-known method of statistical analysis.