6,165 research outputs found
Evaluation of a Tree-based Pipeline Optimization Tool for Automating Data Science
As the field of data science continues to grow, there will be an
ever-increasing demand for tools that make machine learning accessible to
non-experts. In this paper, we introduce the concept of tree-based pipeline
optimization for automating one of the most tedious parts of machine
learning---pipeline design. We implement an open source Tree-based Pipeline
Optimization Tool (TPOT) in Python and demonstrate its effectiveness on a
series of simulated and real-world benchmark data sets. In particular, we show
that TPOT can design machine learning pipelines that provide a significant
improvement over a basic machine learning analysis while requiring little to no
input nor prior knowledge from the user. We also address the tendency for TPOT
to design overly complex pipelines by integrating Pareto optimization, which
produces compact pipelines without sacrificing classification accuracy. As
such, this work represents an important step toward fully automating machine
learning pipeline design.Comment: 8 pages, 5 figures, preprint to appear in GECCO 2016, edits not yet
made from reviewer comment
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
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