Maximum Common Subgraph Isomorphism Algorithms

Maximum common subgraph (MCS) isomorphism algorithms play an important role in chemoinformatics by providing an effective mechanism for the alignment of pairs of chemical structures. This article discusses the various types of MCS that can be identified when two graphs are compared and reviews some of the algorithms that are available for this purpose, focusing on those that are, or may be, applicable to the matching of chemical graphs

Robot introspection through learned hidden Markov models

In this paper we describe a machine learning approach for acquiring a model of a robot behaviour from raw sensor data. We are interested in automating the acquisition of behavioural models to provide a robot with an introspective capability. We assume that the behaviour of a robot in achieving a task can be modelled as a finite stochastic state transition system. Beginning with data recorded by a robot in the execution of a task, we use unsupervised learning techniques to estimate a hidden Markov model (HMM) that can be used both for predicting and explaining the behaviour of the robot in subsequent executions of the task. We demonstrate that it is feasible to automate the entire process of learning a high quality HMM from the data recorded by the robot during execution of its task.The learned HMM can be used both for monitoring and controlling the behaviour of the robot. The ultimate purpose of our work is to learn models for the full set of tasks associated with a given problem domain, and to integrate these models with a generative task planner. We want to show that these models can be used successfully in controlling the execution of a plan. However, this paper does not develop the planning and control aspects of our work, focussing instead on the learning methodology and the evaluation of a learned model. The essential property of the models we seek to construct is that the most probable trajectory through a model, given the observations made by the robot, accurately diagnoses, or explains, the behaviour that the robot actually performed when making these observations. In the work reported here we consider a navigation task. We explain the learning process, the experimental setup and the structure of the resulting learned behavioural models. We then evaluate the extent to which explanations proposed by the learned models accord with a human observer's interpretation of the behaviour exhibited by the robot in its execution of the task

Applications of graph theory in protein structure identification

There is a growing interest in the identification of proteins on the proteome wide scale. Among different kinds of protein structure identification methods, graph-theoretic methods are very sharp ones. Due to their lower costs, higher effectiveness and many other advantages, they have drawn more and more researchers’ attention nowadays. Specifically, graph-theoretic methods have been widely used in homology identification, side-chain cluster identification, peptide sequencing and so on. This paper reviews several methods in solving protein structure identification problems using graph theory. We mainly introduce classical methods and mathematical models including homology modeling based on clique finding, identification of side-chain clusters in protein structures upon graph spectrum, and de novo peptide sequencing via tandem mass spectrometry using the spectrum graph model. In addition, concluding remarks and future priorities of each method are given