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Behavioral testing in perceptual or cognitive domains requires querying a subject multiple times in order to quantify his or her ability in the corresponding domain. These queries must be conducted sequentially, and any additional testing domains are also typically tested sequentially, such as with distinct tests comprising a test battery. As a result, existing behavioral tests are often lengthy and do not offer comprehensive evaluation. The use of active machine-learning kernel methods for behavioral assessment provides extremely flexible yet efficient estimation tools to more thoroughly investigate perceptual or cognitive processes without incurring the penalty of excessive testing time. Audiometry represents perhaps the simplest test case to demonstrate the utility of these techniques. In pure-tone audiometry, hearing is assessed in the two-dimensional input space of frequency and intensity, and the test is repeated for both ears. Although an individual's ears are not linked physiologically, they share many features in common that lead to correlations suitable for exploitation in testing. The bilateral audiogram estimates hearing thresholds in both ears simultaneously by conjoining their separate input domains into a single search space, which can be evaluated efficiently with modern machine-learning methods. The result is the introduction of the first conjoint psychometric function estimation procedure, which consistently delivers accurate results in significantly less time than sequential disjoint estimators. [ABSTRACT FROM AUTHOR]

We introduce propagation kernels, a general graph-kernel framework for efficiently measuring the similarity of structured data. Propagation kernels are based on monitoring how information spreads through a set of given graphs. They leverage early-stage distributions from propagation schemes such as random walks to capture structural information encoded in node labels, attributes, and edge information. This has two benefits. First, off-the-shelf propagation schemes can be used to naturally construct kernels for many graph types, including labeled, partially labeled, unlabeled, directed, and attributed graphs. Second, by leveraging existing efficient and informative propagation schemes, propagation kernels can be considerably faster than state-of-the-art approaches without sacrificing predictive performance. We will also show that if the graphs at hand have a regular structure, for instance when modeling image or video data, one can exploit this regularity to scale the kernel computation to large databases of graphs with thousands of nodes. We support our contributions by exhaustive experiments on a number of real-world graphs from a variety of application domains. [ABSTRACT FROM AUTHOR]

A method is introduced for sequential similarity searching for active compounds. Given a set of known actives and a screening database, a strategy is devised to optimally rank test compounds by observing the outcome of each iteration before selecting the next compound. This 'active search' approach is based upon Bayesian decision theory. A typical ranking procedure used in virtual compound screening corresponds to a myopic approximation to the optimal strategy. Exploratory active search represents a less-myopic approach and is shown to accurately identify a variety of active compounds in iterative virtual screening trials on 120 compound classes. Source code and data for the active search approach presented herein is made freely available. [ABSTRACT FROM AUTHOR]