A New Learning Strategy for Complex-Valued Neural Networks Using Particle Swarm Optimization

QSAR (Quantitative Structure-Activity Relationship) modelling is one of the well developed areas in drug development through computational chemistry. This kind of relationship between molecular structure and change in biological activity is center of focus for QSAR modelling. Machine learning algorithms are important tools for QSAR analysis, as a result, they are integrated into the drug production process. In this paper we will try to go through the problem of learning the Complex-Valued Neural Networks(CVNNs) using Particle Swarm Optimization(PSO); which is one of the open topics in the machine learning society. We presents CVNN model for real-valued regression problems. We tested such trained CVNN on two drug sets as a real world benchmark problem. The results show that the prediction and generalization abilities of CVNNs is superior in comparison to the conventional real-valued neural networks (RVNNs). Moreover, convergence of CVNNs is much faster than that of RVNNs in most of the cases.

[1]  D. Agrafiotis,et al.  Feature selection for structure-activity correlation using binary particle swarms. , 2002, Journal of medicinal chemistry.

[2]  Masaki Kobayashi,et al.  Exceptional Reducibility of Complex-Valued Neural Networks , 2010, IEEE Transactions on Neural Networks.

[3]  A. Hirose Nature of complex number and complex-valued neural networks , 2011 .

[4]  Necati Özdemir,et al.  Complex valued neural network with Möbius activation function , 2011 .

[5]  Walter Cedeño,et al.  A comparison of particle swarms techniques for the development of quantitative structure-activity relationship models for drug design , 2005, 2005 IEEE Computational Systems Bioinformatics Conference - Workshops (CSBW'05).

[6]  Kazuyuki Murase,et al.  Single-layered complex-valued neural network for real-valued classification problems , 2009, Neurocomputing.

[7]  Tohru Nitta,et al.  An Extension of the Back-Propagation Algorithm to Complex Numbers , 1997, Neural Networks.

[8]  Mohammed E. El-Telbany,et al.  The Predictive Learning Role in Drug Design , 2014 .

[9]  J C Gertrudes,et al.  Machine learning techniques and drug design. , 2012, Current medicinal chemistry.

[10]  Claudio Moraga,et al.  Multilayer Feedforward Neural Network Based on Multi-valued Neurons (MLMVN) and a Backpropagation Learning Algorithm , 2006, Soft Comput..

[11]  C. Hansch Quantitative approach to biochemical structure-activity relationships , 1969 .

[12]  Riccardo Poli,et al.  Particle swarm optimization , 1995, Swarm Intelligence.

[13]  Włodzisław Duch,et al.  Artificial intelligence approaches for rational drug design and discovery. , 2007, Current pharmaceutical design.

[14]  John Steele,et al.  Drug-like properties: guiding principles for design - or chemical prejudice? , 2004, Drug discovery today. Technologies.

[15]  Catherine Blake,et al.  UCI Repository of machine learning databases , 1998 .

[16]  Albert P. Li,et al.  Preclinical in vitro screening assays for drug-like properties. , 2005, Drug discovery today. Technologies.

[17]  Ameet Talwalkar,et al.  Foundations of Machine Learning , 2012, Adaptive computation and machine learning.

[18]  Akira Hirose,et al.  Generalization Characteristics of Complex-Valued Feedforward Neural Networks in Relation to Signal Coherence , 2012, IEEE Transactions on Neural Networks and Learning Systems.

[19]  C. Lipinski Lead- and drug-like compounds: the rule-of-five revolution. , 2004, Drug discovery today. Technologies.

[20]  Takashi Yasuno,et al.  Output prediction of wind power generation system using complex-valued neural network , 2010, Proceedings of SICE Annual Conference 2010.