In the last few years, there have been many methodological and theoretical advances in the random forests approach. Some methodological developments and extensions include case-specific random forests [19], multivariate random forests [16], quantile regression forests [13], random survival forests [11], enriched random forests for microarry data [1] and predictor augmentation in random forests [18] among others. For theoretical developments, the statistical and asymptotic properties of random forests have been intensively investigated. Advances have been made in the areas such as consistency [2] [15], variable selection [8] and the construction of confidence intervals [17]. Although RF methodology has proven itself to be a reliable predictive approach in many application areas [3][10], there are some cases where random forests may suffer. First, as a fully nonparametric predictive algorithm, random forests may not efficiently incorporate known relationships between the response and the predictors. Second, random forests may fail in extrapolation problems where predictions are required at points out of the domain of the training dataset. For regression problems, a random forest prediction is an average of the predictions produced by the trees in the forest.

In this paper, we propose a novel non-convex tensor rank surrogate function and a novel non-convex sparsity measure for tensor. The basic idea is to sidestep the bias of $\ell_1-$norm by introducing concavity. Furthermore, we employ the proposed non-convex penalties in tensor recovery problems such as tensor completion and tensor robust principal component analysis, which has various real applications such as image inpainting and denoising. Due to the concavity, the models are difficult to solve. To tackle this problem, we devise majorization minimization algorithms, which optimize upper bounds of original functions in each iteration, and every sub-problem is solved by alternating direction multiplier method. Finally, experimental results on natural images and hyperspectral images demonstrate the effectiveness and efficiency of the proposed methods.

Semi-supervised classification on graph-structured data has received increasing attention, where labels are only available for a small subset of data such as social networks and citation networks. This problem is challenging due to the irregularity of graphs. Graph convolutional neural networks (GCN) have been recently proposed to address such kinds of problems, which feed the graph topology into the network to guide operations such as graph convolution. Nevertheless, in most cases where the graphs are not given, they are empirically constructed manually, which tends to be sub-optimal. Hence, we propose Graph Learning Neural Networks (GLNN), which exploits the optimization of graphs (the adjacency matrix in particular) and integrates into the GCN for semi-supervised node classification. Leveraging on spectral graph theory, this essentially combines both graph learning and graph convolution into a unified framework. Specifically, we represent features of social/citation networks as graph signals, and propose the objective of graph learning from the graph-signal prior, sparsity constraint and properties of a valid adjacency matrix via maximum a posteriori estimation. The optimization objective is then integrated into the loss function of the GCN, leading to joint learning of the adjacency matrix and high-level features. Experimental results show that our proposed GLNN outperforms state-of-the-art approaches over widely adopted social network datasets and citation network datasets.

We present GraphTSNE, a novel visualization technique for graph-structured data based on t-SNE. The growing interest in graph-structured data increases the importance of gaining human insight into such datasets by means of visualization. Among the most popular visualization techniques, classical t-SNE is not suitable on such datasets because it has no mechanism to make use of information from the graph structure. On the other hand, visualization techniques which operate on graphs, such as Laplacian Eigenmaps and tsNET, have no mechanism to make use of information from node features. Our proposed method GraphTSNE produces visualizations which account for both graph structure and node features. It is based on scalable and unsupervised training of a graph convolutional network on a modified t-SNE loss. By assembling a suite of evaluation metrics, we demonstrate that our method produces desirable visualizations on three benchmark datasets.

In many domains, there is significant interest in capturing novel relationships between time series that represent activities recorded at different nodes of a highly complex system. In this paper, we introduce multipoles, a novel class of linear relationships between more than two time series. A multipole is a set of time series that have strong linear dependence among themselves, with the requirement that each time series makes a significant contribution to the linear dependence. We demonstrate that most interesting multipoles can be identified as cliques of negative correlations in a correlation network. Such cliques are typically rare in a real-world correlation network, which allows us to find almost all multipoles efficiently using a clique-enumeration approach. Using our proposed framework, we demonstrate the utility of multipoles in discovering new physical phenomena in two scientific domains: climate science and neuroscience. In particular, we discovered several multipole relationships that are reproducible in multiple other independent datasets and lead to novel domain insights.

Multi-label classification allows a datapoint to be labelled with more than one class at the same time. Ensemble methods generally perform much better than single classifiers. Except bagging style ensembles like ECC, RAkEL, in multi-label classification, other ensemble methods have not been explored much. KFHE (Kalman Filter-based Heuristic Ensemble), is a recent ensemble method which uses the Kalman filter to combine several models. KFHE views the final ensemble to be learned as a state to be estimated which it estimates using multiple noisy "measurements". These "measurements" are essentially component classifiers trained under different settings. This work extends KFHE to multi-label domain by proposing KFHE-HOMER which enhances the performance of HOMER using the KFHE framework. KFHE-HOMER sequentially trains multiple HOMER classifiers using weighted training datapoints and random hyperparameters. These models are considered as measurements and their related error as the uncertainty of the measurements. Then the Kalman filter framework is used to combine these measurements to get a more accurate estimate. The method was tested on 10 multi-label datasets and compared with other multi-label classification algorithms. Results show that KFHE-HOMER performs consistently better than similar multi-label ensemble methods.

We describe a chemical robotic assistant equipped with a curiosity algorithm (CA) that can efficiently explore the state a complex chemical system can exhibit. The CA-robot is designed to explore formulations in an open-ended way with no explicit optimization target. By applying the CA-robot to the study of self-propelling multicomponent oil-in-water droplets, we are able to observe an order of magnitude more variety of droplet behaviours than possible with a random parameter search and given the same budget. We demonstrate that the CA-robot enabled the discovery of a sudden and highly specific response of droplets to slight temperature changes. Six modes of self-propelled droplets motion were identified and classified using a time-temperature phase diagram and probed using a variety of techniques including NMR. This work illustrates how target free search can significantly increase the rate of unpredictable observations leading to new discoveries with potential applications in formulation chemistry.

In this paper, we propose a novel mixture of expert architecture for learning polyhedral classifiers. We learn the parameters of the classifierusing an expectation maximization algorithm. Wederive the generalization bounds of the proposedapproach. Through an extensive simulation study, we show that the proposed method performs comparably to other state-of-the-art approaches.

Graph learning from data represents a canonical problem that has received substantial attention in the literature. However, insufficient work has been done in incorporating prior structural knowledge onto the learning of underlying graphical models from data. Learning a graph with a specific structure is essential for interpretability and identification of the relationships among data. Useful structured graphs include the multi-component graph, bipartite graph, connected graph, sparse graph, and regular graph. In general, structured graph learning is an NP-hard combinatorial problem, therefore, designing a general tractable optimization method is extremely challenging. In this paper, we introduce a unified graph learning framework lying at the integration of Gaussian graphical models and spectral graph theory. To impose a particular structure on a graph, we first show how to formulate the combinatorial constraints as an analytical property of the graph matrix. Then we develop an optimization framework that leverages graph learning with specific structures via spectral constraints on graph matrices. The proposed algorithms are provably convergent, computationally efficient, and practically amenable for numerous graph-based tasks. Extensive numerical experiments with both synthetic and real data sets illustrate the effectiveness of the proposed algorithms. The code for all the simulations is made available as an open source repository.

Networks are powerful data structures, but are challenging to work with for conventional machine learning methods. Network Embedding (NE) methods attempt to resolve this by learning vector representations for the nodes, for subsequent use in downstream machine learning tasks. Link Prediction (LP) is one such downstream machine learning task that is an important use case and popular benchmark for NE methods. Unfortunately, while NE methods perform exceedingly well at this task, they are lacking in transparency as compared to simpler LP approaches. We introduce ExplaiNE, an approach to offer counterfactual explanations for NE-based LP methods, by identifying existing links in the network that explain the predicted links. ExplaiNE is applicable to a broad class of NE algorithms. An extensive empirical evaluation for the NE method `Conditional Network Embedding' in particular demonstrates its accuracy and scalability.