Study on Phenol Compounds Using Multiple Regression and Neural Network Methods

In this paper, the molecular connectivity indices and the electronic charge parameters of forty-eight phenol compounds nave been calculated. and applied for studying the relationship between partition coefficients and structure of phenol compounds. The results demonstrate that the properties of compounds can be described better with selective parameters, and the results obtained by neural network are superior to that by multiplle regression.

Neural network retrieval of ocean surface parameters from SSM/I data

A new algorithm based on the multiparameter neural network is proposed to retrieve wind speed (WS), sea surface temperature (SST), sea surface air temperature, and relative humidity ( RH) simultaneously over the global oceans from Special Sensor Microwave Imager (SSM/I) observations. The retrieved geophysical parameters are used to estimate the surface latent heat flux and sensible heat flux using a bulk method over the global oceans. The neural network is trained and validated with the matchups of SSM/I overpasses and National Data Buoy Center buoys under both clear and cloudy weather conditions. In addition, the data acquired by the 85.5-GHz channels of SSM/I are used as the input variables of the neural network to improve its performance. The root-mean-square (rms) errors between the estimated WS, SST, sea surface air temperature, and RH from SSM/I observations and the buoy measurements are 1.48 m s(-1), 1.54 degrees C, 1.47 degrees C, and 7.85, respectively. The rms errors between the estimated latent and sensible heat fluxes from SSM/I observations and the Xisha Island ( in the South China Sea) measurements are 3.21 and 30.54 W m(-2), whereas those between the SSM/ I estimates and the buoy data are 4.9 and 37.85 W m(-2), respectively. Both of these errors ( those for WS, SST, and sea surface air temperature, in particular) are smaller than those by previous retrieval algorithms of SSM/ I observations over the global oceans. Unlike previous methods, the present algorithm is capable of producing near-real-time estimates of surface latent and sensible heat fluxes for the global oceans from SSM/I data.

Neural Network Exploration Using Optimal Experiment Design

We consider the question "How should one act when the only goal is to learn as much as possible?" Building on the theoretical results of Fedorov [1972] and MacKay [1992], we apply techniques from Optimal Experiment Design (OED) to guide the query/action selection of a neural network learner. We demonstrate that these techniques allow the learner to minimize its generalization error by exploring its domain efficiently and completely. We conclude that, while not a panacea, OED-based query/action has much to offer, especially in domains where its high computational costs can be tolerated.

An in silico approach for screening flavonoids as P-glycoprotein inhibitors based on a Bayesian-regularized neural network

P-glycoprotein (P-gp), an ATP-binding cassette (ABC) transporter, functions as a biological barrier by extruding cytotoxic agents out of cells, resulting in an obstacle in chemotherapeutic treatment of cancer. In order to aid in the development of potential P-gp inhibitors, we constructed a quantitative structure-activity relationship (QSAR) model of flavonoids as P-gp inhibitors based on Bayesian-regularized neural network (BRNN). A dataset of 57 flavonoids collected from a literature binding to the C-terminal nucleotide-binding domain of mouse P-gp was compiled. The predictive ability of the model was assessed using a test set that was independent of the training set, which showed a standard error of prediction of 0.146 +/- 0.006 (data scaled from 0 to 1). Meanwhile, two other mathematical tools, back-propagation neural network (BPNN) and partial least squares (PLS) were also attempted to build QSAR models. The BRNN provided slightly better results for the test set compared to BPNN, but the difference was not significant according to F-statistic at p = 0.05. The PLS failed to build a reliable model in the present study. Our study indicates that the BRNN-based in silico model has good potential in facilitating the prediction of P-gp flavonoid inhibitors and might be applied in further drug design.

AIRSTREAM: A Neural Network Model of Auditory Scene Analysis and Source Segregation

Multiple sound sources often contain harmonics that overlap and may be degraded by environmental noise. The auditory system is capable of teasing apart these sources into distinct mental objects, or streams. Such an "auditory scene analysis" enables the brain to solve the cocktail party problem. A neural network model of auditory scene analysis, called the AIRSTREAM model, is presented to propose how the brain accomplishes this feat. The model clarifies how the frequency components that correspond to a give acoustic source may be coherently grouped together into distinct streams based on pitch and spatial cues. The model also clarifies how multiple streams may be distinguishes and seperated by the brain. Streams are formed as spectral-pitch resonances that emerge through feedback interactions between frequency-specific spectral representaion of a sound source and its pitch. First, the model transforms a sound into a spatial pattern of frequency-specific activation across a spectral stream layer. The sound has multiple parallel representations at this layer. A sound's spectral representation activates a bottom-up filter that is sensitive to harmonics of the sound's pitch. The filter activates a pitch category which, in turn, activate a top-down expectation that allows one voice or instrument to be tracked through a noisy multiple source environment. Spectral components are suppressed if they do not match harmonics of the top-down expectation that is read-out by the selected pitch, thereby allowing another stream to capture these components, as in the "old-plus-new-heuristic" of Bregman. Multiple simultaneously occuring spectral-pitch resonances can hereby emerge. These resonance and matching mechanisms are specialized versions of Adaptive Resonance Theory, or ART, which clarifies how pitch representations can self-organize durin learning of harmonic bottom-up filters and top-down expectations. The model also clarifies how spatial location cues can help to disambiguate two sources with similar spectral cures. Data are simulated from psychophysical grouping experiments, such as how a tone sweeping upwards in frequency creates a bounce percept by grouping with a downward sweeping tone due to proximity in frequency, even if noise replaces the tones at their interection point. Illusory auditory percepts are also simulated, such as the auditory continuity illusion of a tone continuing through a noise burst even if the tone is not present during the noise, and the scale illusion of Deutsch whereby downward and upward scales presented alternately to the two ears are regrouped based on frequency proximity, leading to a bounce percept. Since related sorts of resonances have been used to quantitatively simulate psychophysical data about speech perception, the model strengthens the hypothesis the ART-like mechanisms are used at multiple levels of the auditory system. Proposals for developing the model to explain more complex streaming data are also provided.

Neural Network and Bioinformatic Methods for Predicting HIV-1 Protease Inhibitor Resistance

This article presents a new method for predicting viral resistance to seven protease inhibitors from the HIV-1 genotype, and for identifying the positions in the protease gene at which the specific nature of the mutation affects resistance. The neural network Analog ARTMAP predicts protease inhibitor resistance from viral genotypes. A feature selection method detects genetic positions that contribute to resistance both alone and through interactions with other positions. This method has identified positions 35, 37, 62, and 77, where traditional feature selection methods have not detected a contribution to resistance. At several positions in the protease gene, mutations confer differing degress of resistance, depending on the specific amino acid to which the sequence has mutated. To find these positions, an Amino Acid Space is introduced to represent genes in a vector space that captures the functional similarity between amino acid pairs. Feature selection identifies several new positions, including 36, 37, and 43, with amino acid-specific contributions to resistance. Analog ARTMAP networks applied to inputs that represent specific amino acids at these positions perform better than networks that use only mutation locations.

Fusion Artmap: A Neural Network Architecture for Multi-Channel Data Fusion and Classification

Fusion ARTMAP is a self-organizing neural network architecture for multi-channel, or multi-sensor, data fusion. Single-channel Fusion ARTMAP is functionally equivalent to Fuzzy ART during unsupervised learning and to Fuzzy ARTMAP during supervised learning. The network has a symmetric organization such that each channel can be dynamically configured to serve as either a data input or a teaching input to the system. An ART module forms a compressed recognition code within each channel. These codes, in turn, become inputs to a single ART system that organizes the global recognition code. When a predictive error occurs, a process called paraellel match tracking simultaneously raises vigilances in multiple ART modules until reset is triggered in one of them. Parallel match tracking hereby resets only that portion of the recognition code with the poorest match, or minimum predictive confidence. This internally controlled selective reset process is a type of credit assignment that creates a parsimoniously connected learned network. Fusion ARTMAP's multi-channel coding is illustrated by simulations of the Quadruped Mammal database.

A Self-Organizing Neural Network for Learning a Body-Centered Invariant Representation of 3-D Target Position

This paper describes a self-organizing neural network that rapidly learns a body-centered representation of 3-D target positions. This representation remains invariant under head and eye movements, and is a key component of sensory-motor systems for producing motor equivalent reaches to targets (Bullock, Grossberg, and Guenther, 1993).

ART-EMAP: A Neural Network Architecture for Learning and Prediction by Evidence Accumulation

This paper introduces ART-EMAP, a neural architecture that uses spatial and temporal evidence accumulation to extend the capabilities of fuzzy ARTMAP. ART-EMAP combines supervised and unsupervised learning and a medium-term memory process to accomplish stable pattern category recognition in a noisy input environment. The ART-EMAP system features (i) distributed pattern registration at a view category field; (ii) a decision criterion for mapping between view and object categories which can delay categorization of ambiguous objects and trigger an evidence accumulation process when faced with a low confidence prediction; (iii) a process that accumulates evidence at a medium-term memory (MTM) field; and (iv) an unsupervised learning algorithm to fine-tune performance after a limited initial period of supervised network training. ART-EMAP dynamics are illustrated with a benchmark simulation example. Applications include 3-D object recognition from a series of ambiguous 2-D views.

ART-EMAP: A Neural Network Architecture for Object Recognition by Evidence Accumulation

A new neural network architecture is introduced for the recognition of pattern classes after supervised and unsupervised learning. Applications include spatio-temporal image understanding and prediction and 3-D object recognition from a series of ambiguous 2-D views. The architecture, called ART-EMAP, achieves a synthesis of adaptive resonance theory (ART) and spatial and temporal evidence integration for dynamic predictive mapping (EMAP). ART-EMAP extends the capabilities of fuzzy ARTMAP in four incremental stages. Stage 1 introduces distributed pattern representation at a view category field. Stage 2 adds a decision criterion to the mapping between view and object categories, delaying identification of ambiguous objects when faced with a low confidence prediction. Stage 3 augments the system with a field where evidence accumulates in medium-term memory (MTM). Stage 4 adds an unsupervised learning process to fine-tune performance after the limited initial period of supervised network training. Each ART-EMAP stage is illustrated with a benchmark simulation example, using both noisy and noise-free data. A concluding set of simulations demonstrate ART-EMAP performance on a difficult 3-D object recognition problem.

Self-Organizing Grammar Induction Using a Neural Network Model

This paper presents a self-organizing, real-time, hierarchical neural network model of sequential processing, and shows how it can be used to induce recognition codes corresponding to word categories and elementary grammatical structures. The model, first introduced in Mannes (1992), learns to recognize, store, and recall sequences of unitized patterns in a stable manner, either using short-term memory alone, or using long-term memory weights. Memory capacity is only limited by the number of nodes provided. Sequences are mapped to unitized patterns, making the model suitable for hierarchical operation. By using multiple modules arranged in a hierarchy and a simple mapping between output of lower levels and the input of higher levels, the induction of codes representing word category and simple phrase structures is an emergent property of the model. Simulation results are reported to illustrate this behavior.