Experimental studies of the universal chemical key (UCK) algorithm on the NCI database of chemical compounds
We have developed an algorithm called the universal chemical key (UCK) algorithm that constructs a unique key for a molecular structure. The molecular structures are represented as undirected labeled graphs with the atoms representing the vertices of the graph and the bonds representing the edges. The algorithm was tested on 236,917 compounds obtained from the National Cancer Institute (NCI) database of chemical compounds. In this paper we present the algorithm, some examples and the experimental results on the NCI database. On the NCI database, the UCK algorithm provided distinct unique keys for chemicals with different molecular structures.

title: Dealing with different distributions in learning from
abstract: In the problem of learning with positive and unlabeled examples, existing research all assumes that positive examples P and the hidden positive examples in the unlabeled set U are generated from the same distribution. This assumption may be violated in practice. In such cases, existing methods perform poorly. This paper proposes a novel technique A-EM to deal with the problem. Experimental results with product page classification demonstrate the effectiveness of the proposed technique.

title: Speed-up iterative frequent itemset mining with constraint changes
abstract: Mining of frequent itemsets is a fundamental data mining task. Past research has proposed many efficient algorithms for this purpose. Recent work also highlighted the importance of using constraints to focus the mining process to mine only those relevant itemsets. In practice, data mining is often an interactive and iterative process. The user typically changes constraints and runs the mining algorithm many times before being satisfied with the final results. This interactive process is very time consuming. Existing mining algorithms are unable to take advantage of this iterative process to use previous mining results to speed up the current mining process. This results in an enormous waste of time and computation. In this paper, we propose an efficient technique to utilize previous mining results to improve the efficiency of current mining when constraints are changed. We first introduce the concept of tree boundary to summarize useful information available from previous mining. We then show that the tree boundary provides an effective and efficient framework for the new mining. The proposed technique has been implemented in the context of two existing frequent itemset mining algorithms, FP-tree and tree projection. Experiment results on both synthetic and real-life datasets show that the proposed approach achieves a dramatic saving of computation.

title: Opinion Mining
abstract: Описанл процедуру формування інтегрального показника об’єкта згідно з відгуками користувачів під час застосування методів оцінювання опінії текстової інформації у web-документах. Запропоновано використання лінгвістичних змінних та застосування вагових коефіцієнтів для достовірнішого результату оцінювання емоційного забарвлення текстової інформації. Ключові слова: опінія, емоційне забарвлення, об’єкт, інтегральний показник, лінгвістична змінна, ваговий коефіцієнт.

title: Discovering the set of fundamental rule changes
abstract: The world around us changes constantly. Knowing what has changed is an important part of our lives. For businesses, recognizing changes is also crucial. It allows businesses to adapt themselves to the changing market needs. In this paper, we study changes of association rules from one time period to another. One approach is to compare the supports and/or confidences of each rule in the two time periods and report the differences. This technique, however, is too simplistic as it tends to report a huge number of rule changes, and many of them are, in fact, simply the snowball effect of a small subset of fundamental changes. Here, we present a technique to highlight the small subset of fundamental changes. A change is fundamental if it cannot be explained by some other changes. The proposed technique has been applied to a number of real-life datasets. Experiments results show that the number of rules whose changes are unexplainable is quite small (about 20% of the total number of changes discovered), and many of these unexplainable changes reflect some fundamental shifts in the application domain.

title: Entity discovery and assignment for opinion mining applications
abstract: Opinion mining became an important topic of study in recent years due to its wide range of applications. There are also many companies offering opinion mining services. One problem that has not been studied so far is the assignment of entities that have been talked about in each sentence. Let us use forum discussions about products as an example to make the problem concrete. In a typical discussion post, the author may give opinions on multiple products and also compare them. The issue is how to detect what products have been talked about in each sentence. If the sentence contains the product names, they need to be identified. We call this problem entity discovery. If the product names are not explicitly mentioned in the sentence but are implied due to the use of pronouns and language conventions, we need to infer the products. We call this problem entity assignment. These problems are important because without knowing what products each sentence talks about the opinion mined from the sentence is of little use. In this paper, we study these problems and propose two effective methods to solve the problems. Entity discovery is based on pattern discovery and entity assignment is based on mining of comparative sentences. Experimental results using a large number of forum posts demonstrate the effectiveness of the technique. Our system has also been successfully tested in a commercial setting.

title: Hybrid Algorithm Combining Ant Colony Algorithm with Genetic Algorithm for Continuous Domain
abstract: Ant colony algorithm is a kind of new heuristic biological modeling method which has the ability of parallel processing and global searching. By use of the properties of ant colony algorithm and genetic algorithm, the hybrid algorithm which adopts genetic algorithm to distribute the original pheromone is proposed to solve the continuous optimization problem. Several solutions are obtained using the ant colony algorithm through pheromone accumulation and renewal. Finally, by using crossover and mutation operation of genetic algorithm, some effective solutions are obtained. The results of experiments show better performances of the new algorithm based on six continuous test functions compared with the methods available in literature.

title: A Population-Based Incremental Learning Algorithm with Elitist Strategy
abstract: The population-based incremental learning (PBIL) is a novel evolutionary algorithm combined the mechanisms of the Genetic Algorithm with competitive learning. In this paper, the influence of the number of selected best solutions on the convergence speed of the PBIL is studied by experiment. Based on experimental results, a PBIL algorithm with elitist strategy, named Double Learning PBIL (DLPBIL), is proposed. The new algorithm learns both the selected best solutions in current population and the optimal solution found so far in the algorithm at same time. Experimental results show that the DLPBIL out-performs the standard PBIL. Both the convergence speed and the solution quality are improved.

title: Theoretical study on the OH + CH3NHC(O)OCH3 reaction
abstract: The multiple-channel reactions OH + CH3NHC(O)OCH3 --> products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6-311+G(d,p) level, and energetic information is further refined by the BMC-CCSD (single-point) method. The rate constants for every reaction channels, R1, R2, R3, and R4, are calculated by canonical variational transition state theory with small-curvature tunneling correction over the temperature range 200-1000 K. The total rate constants are in good agreement with the available experimental data and the two-parameter expression k(T) = 3.95 x 10(-12) exp(15.41/T) cm3 molecule(-1) s(-1) over the temperature range 200-1000 K is given. Our calculations indicate that hydrogen abstraction channels R1 and R2 are the major channels due to the smaller barrier height among four channels considered, and the other two channels to yield CH3NC(O)OCH3 + H2O and CH3NHC(O)(OH)OCH3 + H2O are minor channels over the whole temperature range.

title: Accessible image search
abstract: There are about 8% of men and 0.8% of women suffering from colorblindness. We show that the existing image search techniques cannot provide satisfactory results for these users, since many images will not be well perceived by them due to the loss of color information. In this paper, we introduce a scheme named Accessible Image Search (AIS) to accommodate these users. Different from the general image search scheme that aims at returning more relevant results, AIS further takes into account the colorblind accessibilities of the returned results, i.e., the image qualities in the eyes of colorblind users. The scheme includes two components: accessibility assessment and accessibility improvement. For accessibility assessment, we introduce an analysisbased method and a learning-based method. Based on the measured accessibility scores, different reranking methods can be performed to prioritize the images with high accessibilities. In accessibility improvement component, we propose an efficient recoloring algorithm to modify the colors of the images such that they can be better perceived by colorblind users. We also propose the Accessibility Average Precision (AAP) for AIS as a complementary performance evaluation measure to the conventional relevance-based evaluation methods. Experimental results with more than 60,000 images and 20 anonymous colorblind users demonstrate the effectiveness and usefulness of the proposed scheme.

title: An Intelligent Differential Evolution Algorithm for Designing Trading-Ratio System of Water Market
abstract: As a novel optimization technique, neural network based optimization has gained much attention and some applications during the past decade. To enhance the performance of Differential Evolution Algorithm (DEA), which is an evolutionary computation technique through individual improvement plus population cooperation and competition, an intelligent Differential Evolution Algorithm (IDEA) is proposed by incorporating neural network based search behaviors into classic DEA. Firstly, DEA operators are used for exploration by updating individuals so as to maintain the diversity of population and speedup the search process. Secondly, a multi-layer feed-forward neural network is employed for local exploitation to avoid being trapped in local optima and improve the convergence of the IDEA. Simulation results and comparisons based on well-known benchmarks and optimal designing of trading-ratio system for water market demonstrate that the IDEA can effectively enhance the searching efficiency and greatly improve the searching quality.