43039643
Hybrid neural network models for hydrologic time series forecasting
The need for increased accuracies in time series forecasting has motivated the researchers to develop innovative models. In this paper, a new hybrid time series neural network model is proposed that is capable of exploiting the strengths of traditional time series approaches and artificial neural networks (ANNs). The proposed approach consists of an overall modelling framework, which is a combination of the conventional and ANN techniques. The steps involved in the time series analysis, e.g. de-trending and de-seasonalisation, can be carried out before gradually presenting the modified time series data to the ANN. The proposed hybrid approach for time series forecasting is tested using the monthly streamflow data at Colorado River at Lees Ferry, USA. Specifically, results from four time series models of auto-regressive (AR) type and four ANN models are presented. The results obtained in this study suggest that the approach of combining the strengths of the conventional and ANN techniques provides a robust modelling framework capable of capturing the non-linear nature of the complex time series and thus producing more accurate forecasts. Although the proposed hybrid neural network models are applied in hydrology in this study, they have tremendous scope for application in a wide range of areas for achieving increased accuracies in time series forecasting.
42762171
Short-term water demand forecasting using artificial neural networks: IIT Kanpur experience
In this paper the relatively new technique of artificial neural networks (ANNs) has been investigated for use in forecasting short-term water demand. Other methods investigated for comparison purposes include regression and time series analyses. The data employed in this study consist of the weekly water demand at the Indian Institute of technology (IIT) Kanpur campus, and the rainfall and maximum temperature from the City of Kanpur, India. The ANN models consistently outperformed the regression and time series models developed in this study. An average error in forecasting of 3.28% was achieved from the best ANN model. It was found that the water demand at IIT Kanpur is better correlated with the rainfall occurrence rather than the amount of rainfall.
34672891
Estimating Groundwater Pollution Source Location from Observed Breakthrough Curves Using Neural Networks
This paper presents the results of a study aimed at estimating groundwater pollution source location from observed breakthrough curves using neural networks. Two different methods of presenting the breakthrough curves to the ANN are investigated. The feed-forward multi-layer perceptron (MLP) type artificial neural network (ANN) models are employed. The ANNs were trained using the back-propagation training algorithm on simulated data. A new approach for ANN training using back-propagation is employed that considers two different error statistics to prevent over-training or under-training of the ANNs. The preliminary results indicate that the ANNs are very efficient tools for estimating the distance of the potential pollution source from the observation well where breakthrough curve is measured.
12245279
Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities
SummaryExploitation of protein structures for potential drug leads by molecular docking is critically dependent on methods for scoring putative protein-ligand interactions. An ideal function for scoring must exhibit predictive accuracy and high computational speed, and must be tolerant of variations in the relative protein-ligand molecular alignment and conformation. This paper describes the development of an empirically derived scoring function, based on the binding affinities of protein-ligand complexes coupled with their crystallographically determined structures. The function's primary terms involve hydrophobic and polar complementarity, with additional terms for entropic and solvation effects. The issue of alignment/conformation dependence was solved by constructing a continuous differentiable nonlinear function with the requirement that maxima in ligand conformation/alignment space corresponded closely to crystallographically determined structures. The expected error in the predicted affinity based on cross-validation was 1.0 log unit. The function is sufficiently fast and accurate to serve as the objective function of a molecular-docking search engine. The function is particularly well suited to the docking problem, since it has spatially narrow maxima that are broadly accessible via gradient descent.
6932749
Adaptive stream resource management using Kalman Filters
To answer user queries efficiently, a stream management system must handle continuous, high-volume, possibly noisy, and time-varying data streams. One major research area in stream management seeks to allocate resources (such as network bandwidth and memory) to query plans, either to minimize resource usage under a precision requirement, or to maximize precision of results under resource constraints. To date, many solutions have been proposed; however, most solutions are ad hoc with hard-coded heuristics to generate query plans. In contrast, we perceive stream resource management as fundamentally a filtering problem, in which the objective is to filter out as much data as possible to conserve resources, provided that the precision standards can be met. We select the Kalman Filter as a general and adaptive filtering solution for conserving resources. The Kalman Filter has the ability to adapt to various stream characteristics, sensor noise, and time variance. Furthermore, we realize a significant performance boost by switching from traditional methods of caching static data (which can soon become stale) to our method of caching dynamic procedures that can predict data reliably at the server without the clients' involvement. In this work we focus on minimization of communication overhead for both synthetic and real-world streams. Through examples and empirical studies, we demonstrate the flexibility and effectiveness of using the Kalman Filter as a solution for managing trade-offs between precision of results and resources in satisfying stream queries.
5500839
Compass: A shape-based machine learning tool for drug design
SummaryBuilding predictive models for iterative drug design in the absence of a known target protein structure is an important challenge. We present a novel technique, Compass, that removes a major obstacle to accurate prediction by automatically selecting conformations and alignments of molecules without the benefit of a characterized active site. The technique combines explicit representation of molecular shape with neural network learning methods to produce highly predictive models, even across chemically distinct classes of molecules. We apply the method to predicting human perception of musk odor and show how the resulting models can provide graphical guidance for chemical modifications.
8533646
Dimensionality reduction using genetic algorithms
Pattern recognition generally requires that objects be described in terms of a set of measurable features. The selection and quality of the features representing each pattern affect the success of subsequent classification. Feature extraction is the process of deriving new features from original features to reduce the cost of feature measurement, increase classifier efficiency, and allow higher accuracy. Many feature extraction techniques involve linear transformations of the original pattern vectors to new vectors of lower dimensionality. While this is useful for data visualization and classification efficiency, it does not necessarily reduce the number of features to be measured since each new feature may be a linear combination of all of the features in the original pattern vector. Here, we present a new approach to feature extraction in which feature selection and extraction and classifier training are performed simultaneously using a genetic algorithm. The genetic algorithm optimizes a feature weight vector used to scale the individual features in the original pattern vectors. A masking vector is also employed for simultaneous selection of a feature subset. We employ this technique in combination with the k nearest neighbor classification rule, and compare the results with classical feature selection and extraction techniques, including sequential floating forward feature selection, and linear discriminant analysis. We also present results for the identification of favorable water-binding sites on protein surfaces.
13422669
Incremental Parsing by Modular Recurrent Connectionist Networks
We present a novel, modular, recurrent connectionist network architecture which learns to robustly perform incremental parsing of complex sentences. From sequential input, one word at a time, our networks learn to do semantic role assignment, noun phrase attachment, and clause structure recognition for sentences with passive constructions and center embedded clauses. The networks make syntactic and semantic predictions at every point in time, and previous predictions are revised as expectations are affirmed or violated with the arrival of new information. Our networks induce their own "grammar rules" for dynamically transforming an input sequence of words into a syntactic/semantic interpretation. These networks generalize and display tolerance to input which has been corrupted in ways common in spoken language.