It is no pure coincidence that an organic chemist rather than a computer specialist is writing this foreword.

This paper considers statistical estimation problems where the probability distribution of the observed random variable is invariant with respect to actions of a finite topological group. It is shown that any such distribution must satisfy a restricted finite mixture representation. When specialized to the case of distributions over the sphere that are invariant to the actions of a finite spherical symmetry group $\mathcal G$, a group-invariant extension of the Von Mises Fisher (VMF) distribution is obtained. The $\mathcal G$-invariant VMF is parameterized by location and scale parameters that specify the distribution's mean orientation and its concentration about the mean, respectively. Using the restricted finite mixture representation these parameters can be estimated using an Expectation Maximization (EM) maximum likelihood (ML) estimation algorithm. This is illustrated for the problem of mean crystal orientation estimation under the spherically symmetric group associated with the crystal form, e.g., cubic or octahedral or hexahedral. Simulations and experiments establish the advantages of the extended VMF EM-ML estimator for data acquired by Electron Backscatter Diffraction (EBSD) microscopy of a polycrystalline Nickel alloy sample.

Measuring the effectiveness of corporate environmental reports, it being highly qualitative and less regulated, is often considered as a daunting task. The task becomes more complex if comparisons are to be performed. This study is undertaken to overcome the physical verification problems by implementing data mining technique. It further explores on the effectiveness by performing exploratory analysis and structural equation model to bring out the significant linkages between the selected 10 variables. Samples of five hundred and thirty nine reports across various countries are used from an international directory to perform the statistical analysis like: One way ANOVA (Analysis of Variance), MDA (Multivariate Discriminant Analysis) and SEM (Structural Equation Modeling). The results indicate the significant differences among the various types of industries in their environmental reporting, and the exploratory factors like stakeholder, organization strategy and industrial oriented factors, proved significant. The major accomplishment is that the findings correlate with the conceptual frame work of GRI.

Concept map is a graphical tool for representing knowledge. They have been used in many different areas, including education, knowledge management, business and intelligence. Constructing of concept maps manually can be a complex task; an unskilled person may encounter difficulties in determining and positioning concepts relevant to the problem area. An application that recommends concept candidates and their position in a concept map can significantly help the user in that situation. This paper gives an overview of different approaches to automatic and semi-automatic creation of concept maps from textual and non-textual sources. The concept map mining process is defined, and one method suitable for the creation of concept maps from unstructured textual sources in highly inflected languages such as the Croatian language is described in detail. Proposed method uses statistical and data mining techniques enriched with linguistic tools. With minor adjustments, that method can also be used for concept map mining from textual sources in other morphologically rich languages.

In this technical report we presented a novel approach to machine learning. Once the new framework is presented, we will provide a simple and yet very powerful learning algorithm which will be benchmark on various dataset. The framework we proposed is based on booleen circuits; more specifically the classifier produced by our algorithm have that form. Using bits and boolean gates instead of real numbers and multiplication enable the the learning algorithm and classifier to use very efficient boolean vector operations. This enable both the learning algorithm and classifier to be extremely efficient. The accuracy of the classifier we obtain with our framework compares very favorably those produced by conventional techniques, both in terms of efficiency and accuracy.

Agent programming is mostly a symbolic discipline and, as such, draws little benefits from probabilistic areas as machine learning and graphical models. However, the greatest objective of agent research is the achievement of autonomy in dynamical and complex environments --- a goal that implies embracing uncertainty and therefore the entailed representations, algorithms and techniques. This paper proposes an innovative and conflict free two layer approach to agent programming that uses already established methods and tools from both symbolic and probabilistic artificial intelligence. Moreover, this framework is illustrated by means of a widely used agent programming example, GoldMiners.

Many diseases cause significant changes to the concentrations of small molecules (aka metabolites) that appear in a person's biofluids, which means such diseases can often be readily detected from a person's "metabolic profile". This information can be extracted from a biofluid's NMR spectrum. Today, this is often done manually by trained human experts, which means this process is relatively slow, expensive and error-prone. This paper presents a tool, Bayesil, that can quickly, accurately and autonomously produce a complex biofluid's (e.g., serum or CSF) metabolic profile from a 1D1H NMR spectrum. This requires first performing several spectral processing steps then matching the resulting spectrum against a reference compound library, which contains the "signatures" of each relevant metabolite. Many of these steps are novel algorithms and our matching step views spectral matching as an inference problem within a probabilistic graphical model that rapidly approximates the most probable metabolic profile. Our extensive studies on a diverse set of complex mixtures, show that Bayesil can autonomously find the concentration of all NMR-detectable metabolites accurately (~90% correct identification and ~10% quantification error), in <5minutes on a single CPU. These results demonstrate that Bayesil is the first fully-automatic publicly-accessible system that provides quantitative NMR spectral profiling effectively -- with an accuracy that meets or exceeds the performance of trained experts. We anticipate this tool will usher in high-throughput metabolomics and enable a wealth of new applications of NMR in clinical settings. Available at http://www.bayesil.ca.

This paper considers networks where relationships between nodes are represented by directed dissimilarities. The goal is to study methods for the determination of hierarchical clusters, i.e., a family of nested partitions indexed by a connectivity parameter, induced by the given dissimilarity structures. Our construction of hierarchical clustering methods is based on defining admissible methods to be those methods that abide by the axioms of value - nodes in a network with two nodes are clustered together at the maximum of the two dissimilarities between them - and transformation - when dissimilarities are reduced, the network may become more clustered but not less. Several admissible methods are constructed and two particular methods, termed reciprocal and nonreciprocal clustering, are shown to provide upper and lower bounds in the space of admissible methods. Alternative clustering methodologies and axioms are further considered. Allowing the outcome of hierarchical clustering to be asymmetric, so that it matches the asymmetry of the original data, leads to the inception of quasi-clustering methods. The existence of a unique quasi-clustering method is shown. Allowing clustering in a two-node network to proceed at the minimum of the two dissimilarities generates an alternative axiomatic construction. There is a unique clustering method in this case too. The paper also develops algorithms for the computation of hierarchical clusters using matrix powers on a min-max dioid algebra and studies the stability of the methods proposed. We proved that most of the methods introduced in this paper are such that similar networks yield similar hierarchical clustering results. Algorithms are exemplified through their application to networks describing internal migration within states of the United States (U.S.) and the interrelation between sectors of the U.S. economy.

Mining companies typically process all the material extracted from a mine site using processes which are extremely consumptive of energy and chemicals. Sorting the good material from the bad would effectively reduce required resources by leaving behind the bad material and only transporting and processing the good material. We use a relational influence diagram with an explicit utility model applied to the scenario in which an unknown number of rocks in unknown positions with unknown mineral compositions pass over 7 sensors toward 7 diverters on a high-throughput rock-sorting machine developed by MineSense Technologies Ltd. After receiving noisy sensor data, the system has 400 ms to decide whether to activate diverters which will divert the rocks into either a keep or discard bin. We learn the model offline and do online inference. Our result improves over the current state-of-the-art.

An important requirement of household energy simulation models is their accuracy in estimating energy demand and its fluctuations. Occupant behavior has a major impact upon energy demand. However, Markov chains, the traditional approach to model occupant behavior, (1) has limitations in accurately capturing the coordinated behavior of occupants and (2) is prone to over-fitting. To address these issues, we propose a novel approach that relies on a combination of data mining techniques. The core idea of our model is to determine the behavior of occupants based on nearest neighbor comparison over a database of sample data. Importantly, the model takes into account features related to the coordination of occupants' activities. We use a customized distance function suited for mixed categorical and numerical data. Further, association rule learning allows us to capture the coordination between occupants. Using real data from four households in Japan we are able to show that our model outperforms the traditional Markov chain model with respect to occupant coordination and generalization of behavior patterns.