The Bayesian Case Model: A Generative Approach for Case-Based Reasoning and Prototype Classification

We present the Bayesian Case Model (BCM), a general framework for Bayesian case-based reasoning (CBR) and prototype classification and clustering. BCM brings the intuitive power of CBR to a Bayesian generative framework. The BCM learns prototypes, the "quintessential" observations that best represent clusters in a dataset, by performing joint inference on cluster labels, prototypes and important features. Simultaneously, BCM pursues sparsity by learning subspaces, the sets of features that play important roles in the characterization of the prototypes. The prototype and subspace representation provides quantitative benefits in interpretability while preserving classification accuracy. Human subject experiments verify statistically significant improvements to participants' understanding when using explanations produced by BCM, compared to those given by prior art.Comment: Published in Neural Information Processing Systems (NIPS) 2014, Neural Information Processing Systems (NIPS) 201

Contextual Outlier Interpretation

Outlier detection plays an essential role in many data-driven applications to identify isolated instances that are different from the majority. While many statistical learning and data mining techniques have been used for developing more effective outlier detection algorithms, the interpretation of detected outliers does not receive much attention. Interpretation is becoming increasingly important to help people trust and evaluate the developed models through providing intrinsic reasons why the certain outliers are chosen. It is difficult, if not impossible, to simply apply feature selection for explaining outliers due to the distinct characteristics of various detection models, complicated structures of data in certain applications, and imbalanced distribution of outliers and normal instances. In addition, the role of contrastive contexts where outliers locate, as well as the relation between outliers and contexts, are usually overlooked in interpretation. To tackle the issues above, in this paper, we propose a novel Contextual Outlier INterpretation (COIN) method to explain the abnormality of existing outliers spotted by detectors. The interpretability for an outlier is achieved from three aspects: outlierness score, attributes that contribute to the abnormality, and contextual description of its neighborhoods. Experimental results on various types of datasets demonstrate the flexibility and effectiveness of the proposed framework compared with existing interpretation approaches

Scalable and Robust Community Detection with Randomized Sketching

This paper explores and analyzes the unsupervised clustering of large partially observed graphs. We propose a scalable and provable randomized framework for clustering graphs generated from the stochastic block model. The clustering is first applied to a sub-matrix of the graph's adjacency matrix associated with a reduced graph sketch constructed using random sampling. Then, the clusters of the full graph are inferred based on the clusters extracted from the sketch using a correlation-based retrieval step. Uniform random node sampling is shown to improve the computational complexity over clustering of the full graph when the cluster sizes are balanced. A new random degree-based node sampling algorithm is presented which significantly improves upon the performance of the clustering algorithm even when clusters are unbalanced. This algorithm improves the phase transitions for matrix-decomposition-based clustering with regard to computational complexity and minimum cluster size, which are shown to be nearly dimension-free in the low inter-cluster connectivity regime. A third sampling technique is shown to improve balance by randomly sampling nodes based on spatial distribution. We provide analysis and numerical results using a convex clustering algorithm based on matrix completion

Protein docking refinement by convex underestimation in the low-dimensional subspace of encounter complexes

We propose a novel stochastic global optimization algorithm with applications to the refinement stage of protein docking prediction methods. Our approach can process conformations sampled from multiple clusters, each roughly corresponding to a different binding energy funnel. These clusters are obtained using a density-based clustering method. In each cluster, we identify a smooth “permissive” subspace which avoids high-energy barriers and then underestimate the binding energy function using general convex polynomials in this subspace. We use the underestimator to bias sampling towards its global minimum. Sampling and subspace underestimation are repeated several times and the conformations sampled at the last iteration form a refined ensemble. We report computational results on a comprehensive benchmark of 224 protein complexes, establishing that our refined ensemble significantly improves the quality of the conformations of the original set given to the algorithm. We also devise a method to enhance the ensemble from which near-native models are selected.Published versio

Discovering an active subspace in a single-diode solar cell model

Predictions from science and engineering models depend on the values of the model's input parameters. As the number of parameters increases, algorithmic parameter studies like optimization or uncertainty quantification require many more model evaluations. One way to combat this curse of dimensionality is to seek an alternative parameterization with fewer variables that produces comparable predictions. The active subspace is a low-dimensional linear subspace defined by important directions in the model's input space; input perturbations along these directions change the model's prediction more, on average, than perturbations orthogonal to the important directions. We describe a method for checking if a model admits an exploitable active subspace, and we apply this method to a single-diode solar cell model with five input parameters. We find that the maximum power of the solar cell has a dominant one-dimensional active subspace, which enables us to perform thorough parameter studies in one dimension instead of five