Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with fewer than 100 training densities. A predictor identifies if a test density is within the interpolation region. Via principal component analysis, a projected functional derivative finds highly accurate self-consistent densities. Challenges for application of our method to real electronic structure problems are discussed.

We consider the problem of classification using similarity/distance functions over data. Specifically, we propose a framework for defining the goodness of a (dis)similarity function with respect to a given learning task and propose algorithms that have guaranteed generalization properties when working with such good functions. Our framework unifies and generalizes the frameworks proposed by [Balcan-Blum ICML 2006] and [Wang et al ICML 2007]. An attractive feature of our framework is its adaptability to data - we do not promote a fixed notion of goodness but rather let data dictate it. We show, by giving theoretical guarantees that the goodness criterion best suited to a problem can itself be learned which makes our approach applicable to a variety of domains and problems. We propose a landmarking-based approach to obtaining a classifier from such learned goodness criteria. We then provide a novel diversity based heuristic to perform task-driven selection of landmark points instead of random selection. We demonstrate the effectiveness of our goodness criteria learning method as well as the landmark selection heuristic on a variety of similarity-based learning datasets and benchmark UCI datasets on which our method consistently outperforms existing approaches by a significant margin.

Visual reranking is effective to improve the performance of the text-based video search. However, existing reranking algorithms can only achieve limited improvement because of the well-known semantic gap between low level visual features and high level semantic concepts. In this paper, we adopt interactive video search reranking to bridge the semantic gap by introducing user's labeling effort. We propose a novel dimension reduction tool, termed sparse transfer learning (STL), to effectively and efficiently encode user's labeling information. STL is particularly designed for interactive video search reranking. Technically, it a) considers the pair-wise discriminative information to maximally separate labeled query relevant samples from labeled query irrelevant ones, b) achieves a sparse representation for the subspace to encodes user's intention by applying the elastic net penalty, and c) propagates user's labeling information from labeled samples to unlabeled samples by using the data distribution knowledge. We conducted extensive experiments on the TRECVID 2005, 2006 and 2007 benchmark datasets and compared STL with popular dimension reduction algorithms. We report superior performance by using the proposed STL based interactive video search reranking.

We propose a hybrid algorithmic strategy for complex stochastic optimization problems, which combines the use of scenario trees from multistage stochastic programming with machine learning techniques for learning a policy in the form of a statistical model, in the context of constrained vector-valued decisions. Such a policy allows one to run out-of-sample simulations over a large number of independent scenarios, and obtain a signal on the quality of the approximation scheme used to solve the multistage stochastic program. We propose to apply this fast simulation technique to choose the best tree from a set of scenario trees. A solution scheme is introduced, where several scenario trees with random branching structure are solved in parallel, and where the tree from which the best policy for the true problem could be learned is ultimately retained. Numerical tests show that excellent trade-offs can be achieved between run times and solution quality.

We introduce a Gaussian process model of functions which are additive. An additive function is one which decomposes into a sum of low-dimensional functions, each depending on only a subset of the input variables. Additive GPs generalize both Generalized Additive Models, and the standard GP models which use squared-exponential kernels. Hyperparameter learning in this model can be seen as Bayesian Hierarchical Kernel Learning (HKL). We introduce an expressive but tractable parameterization of the kernel function, which allows efficient evaluation of all input interaction terms, whose number is exponential in the input dimension. The additional structure discoverable by this model results in increased interpretability, as well as state-of-the-art predictive power in regression tasks.

Many Artificial Intelligence tasks cannot be evaluated with a single quality criterion and some sort of weighted combination is needed to provide system rankings. A problem of weighted combination measures is that slight changes in the relative weights may produce substantial changes in the system rankings. This paper introduces the Unanimous Improvement Ratio (UIR), a measure that complements standard metric combination criteria (such as van Rijsbergens F-measure) and indicates how robust the measured differences are to changes in the relative weights of the individual metrics. UIR is meant to elucidate whether a perceived difference between two systems is an artifact of how individual metrics are weighted. Besides discussing the theoretical foundations of UIR, this paper presents empirical results that confirm the validity and usefulness of the metric for the Text Clustering problem, where there is a tradeoff between precision and recall based metrics and results are particularly sensitive to the weighting scheme used to combine them. Remarkably, our experiments show that UIR can be used as a predictor of how well differences between systems measured on a given test bed will also hold in a different test bed.

Networks or graphs can easily represent a diverse set of data sources that are characterized by interacting units or actors. Social networks, representing people who communicate with each other, are one example. Communities or clusters of highly connected actors form an essential feature in the structure of several empirical networks. Spectral clustering is a popular and computationally feasible method to discover these communities. The stochastic blockmodel [Social Networks 5 (1983) 109--137] is a social network model with well-defined communities; each node is a member of one community. For a network generated from the Stochastic Blockmodel, we bound the number of nodes "misclustered" by spectral clustering. The asymptotic results in this paper are the first clustering results that allow the number of clusters in the model to grow with the number of nodes, hence the name high-dimensional. In order to study spectral clustering under the stochastic blockmodel, we first show that under the more general latent space model, the eigenvectors of the normalized graph Laplacian asymptotically converge to the eigenvectors of a "population" normalized graph Laplacian. Aside from the implication for spectral clustering, this provides insight into a graph visualization technique. Our method of studying the eigenvectors of random matrices is original.

The importance of algorithm portfolio techniques for SAT has long been noted, and a number of very successful systems have been devised, including the most successful one --- SATzilla. However, all these systems are quite complex (to understand, reimplement, or modify). In this paper we propose a new algorithm portfolio for SAT that is extremely simple, but in the same time so efficient that it outperforms SATzilla. For a new SAT instance to be solved, our portfolio finds its k-nearest neighbors from the training set and invokes a solver that performs the best at those instances. The main distinguishing feature of our algorithm portfolio is the locality of the selection procedure --- the selection of a SAT solver is based only on few instances similar to the input one.

This paper considers the sparse eigenvalue problem, which is to extract dominant (largest) sparse eigenvectors with at most $k$ non-zero components. We propose a simple yet effective solution called truncated power method that can approximately solve the underlying nonconvex optimization problem. A strong sparse recovery result is proved for the truncated power method, and this theory is our key motivation for developing the new algorithm. The proposed method is tested on applications such as sparse principal component analysis and the densest $k$-subgraph problem. Extensive experiments on several synthetic and real-world large scale datasets demonstrate the competitive empirical performance of our method.

The Ward error sum of squares hierarchical clustering method has been very widely used since its first description by Ward in a 1963 publication. It has also been generalized in various ways. However there are different interpretations in the literature and there are different implementations of the Ward agglomerative algorithm in commonly used software systems, including differing expressions of the agglomerative criterion. Our survey work and case studies will be useful for all those involved in developing software for data analysis using Ward's hierarchical clustering method.