When QSAR models are fitted, it is important to validate any fitted model-to check that it is plausible that its predictions will carry over to fresh data not used in the model fitting exercise. there are two standard...
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When QSAR models are fitted, it is important to validate any fitted model-to check that it is plausible that its predictions will carry over to fresh data not used in the model fitting exercise. there are two standard ways of doing this-using a separate hold-out test sample and the computationally much more burdensome leave-one-out cross-validation in which the entire pool of available compounds is used both to fit the model and to assess its validity. We show by theoretical argument and empiric study of a large QSAR data set that when the available sample size is small-in the dozens or scores rather than the hundreds, holding a portion of it back for testing is wasteful, and that it is much better to use cross-validation, but ensure that this is done properly.
the proceedings contain 25 papers. the topics discussed include: qualitative modeling and simulation of bacterial regulatory networks;integrated analysis from abstract stochastic process algebra models;an exact Browni...
ISBN:
(纸本)3540885617
the proceedings contain 25 papers. the topics discussed include: qualitative modeling and simulation of bacterial regulatory networks;integrated analysis from abstract stochastic process algebra models;an exact Brownian Dynamics method for cell simulation;multiscale modeling of neuronal signaling;systems biology of halophilic archaea;a partial granger causality approach to explore causal networks derived from multi-parameter data;functional evolution of Ribozyme-Catalyzed metabolisms in a graph-based toy-universe;component-based modeling of RNA structure folding;a language for biochemical systems;the attributed Pi calculus;automatic complexity analysis and model reduction of nonlinear biochemical systems;formal analysis of abnormal excitation in Cardiac tissue;the distribution of mutational effects on fitness in a simple circadian clock;and parallel stochastic simulation of diffusive systems.
the proceedings contain 37 papers. the topics discussed include: an effective multi-level algorithm based on simulated annealing for bisecting graph;exact solution of permuted submodular MinSum problems;efficient shap...
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ISBN:
(纸本)9783540741954
the proceedings contain 37 papers. the topics discussed include: an effective multi-level algorithm based on simulated annealing for bisecting graph;exact solution of permuted submodular MinSum problems;efficient shape matching via graph cuts;simulating classics mosaics with graph cuts;an energy minimisation approach to attributed graph regularisation;a pupil localization algorithm based on adaptive gabor filtering and navigating radial symmetry;decomposing document images by heuristic search;skew detection based on elongate feature;active appearance models fitting with occlusion;combining left and right irises for personal authentication;bottom-up recognition and parsing of the human body;an automatic portrait system based on and-or graph representation;and object category recognition using generative template boosting.
the proceedings contain 11 papers. the special focus in this conference is on Transactions on Computational Collective Intelligence. the topics include: Developing embodied agents for education applications with accur...
ISBN:
(纸本)9783319275420
the proceedings contain 11 papers. the special focus in this conference is on Transactions on Computational Collective Intelligence. the topics include: Developing embodied agents for education applications with accurate synchronization of gesture and speech;abstraction of heterogeneous supplier models in hierarchical resource allocation;shape recognition through tactile contour tracing;real-time tear film classification through cost-based feature selection;scalarized and Pareto knowledge gradient for multi-objective multi-armed bandits;extensibility based multiagent planner with plan diversity metrics;concurrent and distributed shortest-path searches in multiagent-based transport systems;overcoming limited onboard sensing in swarm robotics through local communication and the benefits of pattern-recognition when solving problems in a complex domain.
the proceedings contain 13 papers. the special focus in this conference is on Computational models of Natural Argument and Empathic Computing. the topics include: A cognitive approach to relevant argument generation;a...
ISBN:
(纸本)9783319462172
the proceedings contain 13 papers. the special focus in this conference is on Computational models of Natural Argument and Empathic Computing. the topics include: A cognitive approach to relevant argument generation;argumentation mining in parliamentary discourse;automatically detecting fallacies in system safety arguments;modeling user music preference through usage scoring and user listening behavior for generating preferred playlists;comparing affect recognition in peaks and onset of laughter;modeling work stress using heart rate and stress coping profiles;wizard-of-oz support using a portable dialogue corpus;identifying significant task-based predictors of emotion in learning;design of populations in symbiotic evolution to generate chord progression in consideration of the entire music structure and item-based learning for music emotion prediction using EEG data.
the proceedings contain 37 papers. the topics discussed include: towards a methodology for designing e-government control procedures;domain specific process modelling in public administrations-the PICTURE-approach;ref...
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ISBN:
(纸本)9783540744436
the proceedings contain 37 papers. the topics discussed include: towards a methodology for designing e-government control procedures;domain specific process modelling in public administrations-the PICTURE-approach;reference models for e-services integration based on life-events;e-government services composition using multi-faceted metadata classification structures;selection of appropriate payment methods for e-government-model and application;inclusion in the e-service society - investigating administrative literacy requirements for using e-services;an ontology for multi-perspective evaluation of quality in e-government services;reaching communication quality in public e-forms - a communicative perspective on e-form design;and a trust-centered approach for building e-voting systems.
Background: Protein domains present some of the most useful information that can be used to understand protein structure and functions. Recent research on protein domain boundary prediction has been mainly based on wi...
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We introduce a swarm design methodology. the methodology uses a seven step process involving a high-level phase space to map the desired goal to a set of behaviors, castes, deployment schedules, and provably optimized...
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One of the important problems in functional genomics is how to select the disease genes. In this regard, the paper presents a new similarity measure to compute the functional similarity between two genes. It is based ...
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In this work, a metabolomics dataset from 1H nuclear magnetic resonance spectroscopy of Brazilian propolis was analyzed using machine learning algorithms, including feature selection and classification methods. Partia...
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ISBN:
(纸本)9783642341236
In this work, a metabolomics dataset from 1H nuclear magnetic resonance spectroscopy of Brazilian propolis was analyzed using machine learning algorithms, including feature selection and classification methods. Partial least square-discriminant analysis (PLS-DA), random forest (RF), and wrapper methods combining decision trees and rules with evolutionary algorithms (EA) showed to be complementary approaches, allowing to obtain relevant information as to the importance of a given set of features, mostly related to the structural fingerprint of aliphatic and aromatic compounds typically found in propolis, e.g., fatty acids and phenolic compounds. the feature selection and decision tree-based algorithms used appear to be suitable tools for building classification models for the Brazilian propolis metabolomics regarding its geographic origin, with consistency, high accuracy, and avoiding redundant information as to the metabolic signature of relevant compounds.
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