Fast training of self organizing maps for the visual exploration of molecular compounds

Visual exploration of scientific data in life science area is a growing research field due to the large amount of available data. The Kohonen’s Self Organizing Map (SOM) is a widely used tool for visualization of multidimensional data. In this paper we present a fast learning algorithm for SOMs that uses a simulated annealing method to adapt the learning parameters. The algorithm has been adopted in a data analysis framework for the generation of similarity maps. Such maps provide an effective tool for the visual exploration of large and multi-dimensional input spaces. The approach has been applied to data generated during the High Throughput Screening of molecular compounds; the generated maps allow a visual exploration of molecules with similar topological properties. The experimental analysis on real world data from the National Cancer Institute shows the speed up of the proposed SOM training process in comparison to a traditional approach. The resulting visual landscape groups molecules with similar chemical properties in densely connected regions

Visual and computational analysis of structure-activity relationships in high-throughput screening data

Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. This paper reviews recent work in visualisation and data mining that can be used to develop structure-activity relationships from such chemical/biological datasets

A survey of machine learning techniques applied to self organizing cellular networks

In this paper, a survey of the literature of the past fifteen years involving Machine Learning (ML) algorithms applied to self organizing cellular networks is performed. In order for future networks to overcome the current limitations and address the issues of current cellular systems, it is clear that more intelligence needs to be deployed, so that a fully autonomous and flexible network can be enabled. This paper focuses on the learning perspective of Self Organizing Networks (SON) solutions and provides, not only an overview of the most common ML techniques encountered in cellular networks, but also manages to classify each paper in terms of its learning solution, while also giving some examples. The authors also classify each paper in terms of its self-organizing use-case and discuss how each proposed solution performed. In addition, a comparison between the most commonly found ML algorithms in terms of certain SON metrics is performed and general guidelines on when to choose each ML algorithm for each SON function are proposed. Lastly, this work also provides future research directions and new paradigms that the use of more robust and intelligent algorithms, together with data gathered by operators, can bring to the cellular networks domain and fully enable the concept of SON in the near future