On Multi-Relational Link Prediction with Bilinear Models

We study bilinear embedding models for the task of multi-relational link prediction and knowledge graph completion. Bilinear models belong to the most basic models for this task, they are comparably efficient to train and use, and they can provide good prediction performance. The main goal of this paper is to explore the expressiveness of and the connections between various bilinear models proposed in the literature. In particular, a substantial number of models can be represented as bilinear models with certain additional constraints enforced on the embeddings. We explore whether or not these constraints lead to universal models, which can in principle represent every set of relations, and whether or not there are subsumption relationships between various models. We report results of an independent experimental study that evaluates recent bilinear models in a common experimental setup. Finally, we provide evidence that relation-level ensembles of multiple bilinear models can achieve state-of-the art prediction performance

TopologyNet: Topology based deep convolutional neural networks for biomolecular property predictions

Although deep learning approaches have had tremendous success in image, video and audio processing, computer vision, and speech recognition, their applications to three-dimensional (3D) biomolecular structural data sets have been hindered by the entangled geometric complexity and biological complexity. We introduce topology, i.e., element specific persistent homology (ESPH), to untangle geometric complexity and biological complexity. ESPH represents 3D complex geometry by one-dimensional (1D) topological invariants and retains crucial biological information via a multichannel image representation. It is able to reveal hidden structure-function relationships in biomolecules. We further integrate ESPH and convolutional neural networks to construct a multichannel topological neural network (TopologyNet) for the predictions of protein-ligand binding affinities and protein stability changes upon mutation. To overcome the limitations to deep learning arising from small and noisy training sets, we present a multitask topological convolutional neural network (MT-TCNN). We demonstrate that the present TopologyNet architectures outperform other state-of-the-art methods in the predictions of protein-ligand binding affinities, globular protein mutation impacts, and membrane protein mutation impacts.Comment: 20 pages, 8 figures, 5 table

Bayesian learning of joint distributions of objects

There is increasing interest in broad application areas in defining flexible joint models for data having a variety of measurement scales, while also allowing data of complex types, such as functions, images and documents. We consider a general framework for nonparametric Bayes joint modeling through mixture models that incorporate dependence across data types through a joint mixing measure. The mixing measure is assigned a novel infinite tensor factorization (ITF) prior that allows flexible dependence in cluster allocation across data types. The ITF prior is formulated as a tensor product of stick-breaking processes. Focusing on a convenient special case corresponding to a Parafac factorization, we provide basic theory justifying the flexibility of the proposed prior and resulting asymptotic properties. Focusing on ITF mixtures of product kernels, we develop a new Gibbs sampling algorithm for routine implementation relying on slice sampling. The methods are compared with alternative joint mixture models based on Dirichlet processes and related approaches through simulations and real data applications.Comment: Appearing in Proceedings of the 16th International Conference on Artificial Intelligence and Statistics (AISTATS) 2013, Scottsdale, AZ, US

Blind Multiclass Ensemble Classification

The rising interest in pattern recognition and data analytics has spurred the development of innovative machine learning algorithms and tools. However, as each algorithm has its strengths and limitations, one is motivated to judiciously fuse multiple algorithms in order to find the "best" performing one, for a given dataset. Ensemble learning aims at such high-performance meta-algorithm, by combining the outputs from multiple algorithms. The present work introduces a blind scheme for learning from ensembles of classifiers, using a moment matching method that leverages joint tensor and matrix factorization. Blind refers to the combiner who has no knowledge of the ground-truth labels that each classifier has been trained on. A rigorous performance analysis is derived and the proposed scheme is evaluated on synthetic and real datasets.Comment: To appear in IEEE Transactions in Signal Processin

Tensor Decompositions for Signal Processing Applications From Two-way to Multiway Component Analysis

The widespread use of multi-sensor technology and the emergence of big datasets has highlighted the limitations of standard flat-view matrix models and the necessity to move towards more versatile data analysis tools. We show that higher-order tensors (i.e., multiway arrays) enable such a fundamental paradigm shift towards models that are essentially polynomial and whose uniqueness, unlike the matrix methods, is guaranteed under verymild and natural conditions. Benefiting fromthe power ofmultilinear algebra as theirmathematical backbone, data analysis techniques using tensor decompositions are shown to have great flexibility in the choice of constraints that match data properties, and to find more general latent components in the data than matrix-based methods. A comprehensive introduction to tensor decompositions is provided from a signal processing perspective, starting from the algebraic foundations, via basic Canonical Polyadic and Tucker models, through to advanced cause-effect and multi-view data analysis schemes. We show that tensor decompositions enable natural generalizations of some commonly used signal processing paradigms, such as canonical correlation and subspace techniques, signal separation, linear regression, feature extraction and classification. We also cover computational aspects, and point out how ideas from compressed sensing and scientific computing may be used for addressing the otherwise unmanageable storage and manipulation problems associated with big datasets. The concepts are supported by illustrative real world case studies illuminating the benefits of the tensor framework, as efficient and promising tools for modern signal processing, data analysis and machine learning applications; these benefits also extend to vector/matrix data through tensorization. Keywords: ICA, NMF, CPD, Tucker decomposition, HOSVD, tensor networks, Tensor Train