A Graph-Based Semi-Supervised k Nearest-Neighbor Method for Nonlinear Manifold Distributed Data Classification

$k$ Nearest Neighbors ($k$NN) is one of the most widely used supervised learning algorithms to classify Gaussian distributed data, but it does not achieve good results when it is applied to nonlinear manifold distributed data, especially when a very limited amount of labeled samples are available. In this paper, we propose a new graph-based $k$NN algorithm which can effectively handle both Gaussian distributed data and nonlinear manifold distributed data. To achieve this goal, we first propose a constrained Tired Random Walk (TRW) by constructing an $R$-level nearest-neighbor strengthened tree over the graph, and then compute a TRW matrix for similarity measurement purposes. After this, the nearest neighbors are identified according to the TRW matrix and the class label of a query point is determined by the sum of all the TRW weights of its nearest neighbors. To deal with online situations, we also propose a new algorithm to handle sequential samples based a local neighborhood reconstruction. Comparison experiments are conducted on both synthetic data sets and real-world data sets to demonstrate the validity of the proposed new $k$NN algorithm and its improvements to other version of $k$NN algorithms. Given the widespread appearance of manifold structures in real-world problems and the popularity of the traditional $k$NN algorithm, the proposed manifold version $k$NN shows promising potential for classifying manifold-distributed data.Comment: 32 pages, 12 figures, 7 table

Representation Learning: A Review and New Perspectives

The success of machine learning algorithms generally depends on data representation, and we hypothesize that this is because different representations can entangle and hide more or less the different explanatory factors of variation behind the data. Although specific domain knowledge can be used to help design representations, learning with generic priors can also be used, and the quest for AI is motivating the design of more powerful representation-learning algorithms implementing such priors. This paper reviews recent work in the area of unsupervised feature learning and deep learning, covering advances in probabilistic models, auto-encoders, manifold learning, and deep networks. This motivates longer-term unanswered questions about the appropriate objectives for learning good representations, for computing representations (i.e., inference), and the geometrical connections between representation learning, density estimation and manifold learning

Interpretable deep learning for guided structure-property explorations in photovoltaics

The performance of an organic photovoltaic device is intricately connected to its active layer morphology. This connection between the active layer and device performance is very expensive to evaluate, either experimentally or computationally. Hence, designing morphologies to achieve higher performances is non-trivial and often intractable. To solve this, we first introduce a deep convolutional neural network (CNN) architecture that can serve as a fast and robust surrogate for the complex structure-property map. Several tests were performed to gain trust in this trained model. Then, we utilize this fast framework to perform robust microstructural design to enhance device performance.Comment: Workshop on Machine Learning for Molecules and Materials (MLMM), Neural Information Processing Systems (NeurIPS) 2018, Montreal, Canad

A comparative evaluation of nonlinear dynamics methods for time series prediction

A key problem in time series prediction using autoregressive models is to fix the model order, namely the number of past samples required to model the time series adequately. The estimation of the model order using cross-validation may be a long process. In this paper, we investigate alternative methods to cross-validation, based on nonlinear dynamics methods, namely Grassberger-Procaccia, K,gl, Levina-Bickel and False Nearest Neighbors algorithms. The experiments have been performed in two different ways. In the first case, the model order has been used to carry out the prediction, performed by a SVM for regression on three real data time series showing that nonlinear dynamics methods have performances very close to the cross-validation ones. In the second case, we have tested the accuracy of nonlinear dynamics methods in predicting the known model order of synthetic time series. In this case, most of the methods have yielded a correct estimate and when the estimate was not correct, the value was very close to the real one