The functional network of the brain continually adapts to changing environmental demands. The consequence of behavioral automation for task-related functional network architecture remains far from understood. We investigated the neural reflections of behavioral automation as participants mastered a dual n-back task. In four fMRI scans equally spanning a 6-week training period, we assessed brain network modularity, a substrate for adaptation in biological systems. We found that whole-brain modularity steadily increased during training for both conditions of the dual n-back task. In a dynamic analysis,we found that the autonomy of the default mode system and integration among task-positive systems were modulated by training. The automation of the n-back task through training resulted in non-linear changes in integration between the fronto-parietal and default mode systems, and integration with the subcortical system. Our findings suggest that the automation of a cognitively demanding task may result in more segregated network organization.

Pattern recognition, machine learning and artificial intelligence approaches play an increasingly important role in rational drug design, screening and identification of candidate molecules and studies on quantitative structure-activity relationships (QSAR). In this review, we present an overview of basic concepts and methodology in the fields of machine learning and artificial intelligence (AI). An emphasis is put on methods that enable an intuitive interpretation of the results and facilitate gaining an insight into the structure of the problem at hand. We also discuss representative applications of AI methods to docking, screening and QSAR studies. The growing trend to integrate computational and experimental efforts in that regard and some future developments are discussed. In addition, we comment on a broader role of machine learning and artificial intelligence approaches in biomedical research.

In many applications, black-box prediction is not satisfactory, and understanding the data is of critical importance. Typically, approaches useful for understanding of data involve logical rules, evaluate similarity to prototypes, or are based on visualization or graphical methods. This paper is focused on the extraction and use of logical rules for data understanding. All aspects of rule generation, optimization, and application are described, including the problem of finding good symbolic descriptors for continuous data, tradeoffs between accuracy and simplicity at the rule-extraction stage, and tradeoffs between rejection and error level at the rule optimization stage. Stability of rule-based description, calculation of probabilities from rules, and other related issues are also discussed. Major approaches to extraction of logical rules based on neural networks, decision trees, machine learning, and statistical methods are introduced. Optimization and application issues for sets of logical rules are described. Applications of such methods to benchmark and real-life problems are reported and illustrated with simple logical rules for many datasets. Challenges and new directions for research are outlined.

A new methodology of extraction, optimization, and application of sets of logical rules is described. Neural networks are used for initial rule extraction, local or global minimization procedures for optimization, and Gaussian uncertainties of measurements are assumed during application of logical rules. Algorithms for extraction of logical rules from data with real-valued features require determination of linguistic variables or membership functions. Contest-dependent membership functions for crisp and fuzzy linguistic variables are introduced and methods of their determination described. Several neural and machine learning methods of logical rule extraction generating initial rules are described, based on constrained multilayer perceptron, networks with localized transfer functions or on separability criteria for determination of linguistic variables. A tradeoff between accurary/simplicity is explored at the rule extraction stage and between rejection/error level at the optimization stage. Gaussian uncertainties of measurements are assumed during application of crisp logical rules, leading to "soft trapezoidal" membership functions and allowing to optimize the linguistic variables using gradient procedures. Numerous applications of this methodology to benchmark and real-life problems are reported and very simple crisp logical rules for many datasets provided.