No abstract

A benchmark of several popular methods, Associative Neural Networks (ANN), Support Vector Machines (SVM), k Nearest Neighbors (kNN), Maximal Margin Linear Programming (MMLP), Radial Basis Function Neural Network (RBFNN), and Multiple Linear Regression (MLR), is reported for quantitative-structure property relationships (QSPR) of stability constants logK1 for the 1:1 (M:L) and logbeta2 for 1:2 complexes of metal cations Ag+ and Eu3+ with diverse sets of organic molecules in water at 298 K and ionic strength 0.1 M. The methods were tested on three types of descriptors: molecular descriptors including E-state values, counts of atoms determined for E-state atom types, and substructural molecular fragments (SMF). Comparison of the models was performed using a 5-fold external cross-validation procedure. Robust statistical tests (bootstrap and Kolmogorov-Smirnov statistics) were employed to evaluate the significance of calculated models. The Wilcoxon signed-rank test was used to compare the performance of methods. Individual structure-complexation property models obtained with nonlinear methods demonstrated a significantly better performance than the models built using multilinear regression analysis (MLRA). However, the averaging of several MLRA models based on SMF descriptors provided as good of a prediction as the most efficient nonlinear techniques. Support Vector Machines and Associative Neural Networks contributed in the largest number of significant models. Models based on fragments (SMF descriptors and E-state counts) had higher prediction ability than those based on E-state indices. The use of SMF descriptors and E-state counts provided similar results, whereas E-state indices lead to less significant models. The current study illustrates the difficulties of quantitative comparison of different methods: conclusions based only on one data set without appropriate statistical tests could be wrong.

No abstract

Abstract. In this paper we present 1BC and 1BC2, two systems that perform naive Bayesian classification of structured individuals. The approach of 1BC is to project the individuals along first-order features. These features are built from the individual using structural predicates referring to related objects (e.g., atoms within molecules), and properties applying to the individual or one or several of its related objects (e.g., a bond between two atoms). We describe an individual in terms of elementary features consisting of zero or more structural predicates and one property; these features are treated as conditionally independent in the spirit of the naive Bayes assumption. 1BC2 represents an alternative first-order upgrade to the naive Bayesian classifier by considering probability distributions over structured objects (e.g., a molecule as a set of atoms), and estimating those distributions from the probabilities of its elements (which are assumed to be independent). We present a unifying view on both systems in which 1BC works in language space, and 1BC2 works in individual space. We also present a new, efficient recursive algorithm improving upon the original propositionalisation approach of 1BC. Both systems have been implemented in the context of the first-order descriptive learner Tertius, and we investigate the differences between the two systems both in computational terms and on artificially generated data. Finally, we describe a range of experiments on ILP benchmark data sets demonstrating the viability of our approach.

No abstract