Benchmarking Random Forest Implementations

I currently have the need for machine learning tools that can deal with observations of...

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Mi charla en TEDxUTN 2014

Llegó el día que la charla que di en agosto en la UTN dentro de su TEDxUTN se subiera a su canal en YouTube. Verán algo que dura unos 14 minutos, que resume un poco de mi vida en internet, desde como arranqué, lo que hice con el correr de los años y mi presente […]



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Prediction of Chemical Biodegradability Using Support Vector Classifier Optimized with Differential Evolution

Journal of Chemical Information and Modeling

DOI: 10.1021/ci500323t

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Pathogenicity in Humans: a machine learning approach.

Reduced Set of Virulence Genes Allows High Accuracy Prediction of Bacterial Pathogenicity in Humans.
Iraola G, Vazquez G, Spangenberg L, Naya H (2012) Reduced Set of Virulence Genes Allows High Accuracy Prediction of Bacterial Pathogenicity in Humans. PLoS ONE 7(8): e42144. doi:10.1371/journal.pone.0042144

some FAQ about WEKA

Taken from Nasimeh Asgharian FAQ web page.
 http://webdocs.cs.ualberta.ca/~nasimeh/Cheatsheet/#Interactive

• What is Lasso/LARS
  • Matlab Code
  • Reading group papers
• Is there any Bayesian Network software available?
• Weka Questions:
  • How to increase memory for running Weka
  • How to run Weka from command line
  • How to do in-fold feature selection in Weka
  • Bayes Net in Weka

A short list of Cheminformatics related Journals

• Journal of Theoretical and Computational Chemistry (JTCC)   0.80
• Chemical Physics
• Macromolecular Rapid Communications
• Macromolecular Theory and Simulations  1.44   
• Journal of Chemical information and Modeling
• European Polymer Journal
• Macromolecules
• Polymer Engineering and Science
• Journal of Materials Science
• Computational and Theoretical Chemistry Formerly known as: Journal of Molecular Structure: THEOCHEM  1.288 (2010)
• Colloid and Polymer Science 2.44
• Journak of Physical Chemistry B  3.6
• Journal of Molecular Modeling  1.87  
• Molecular informatics 
• Journal of Cheminformatics
• Journal of Molecular Graphics and Modelling
• Journal of Scientific Computing (Springer 1.25)

A comprehensive and detailed essay about Y-Scrambling/Y-Randomization.

(A)

Y-Randomization – A Useful Tool in QSAR Validation, or Folklore? - Christoph Rücker, Gerta Rücker, and Markus Meringer

(B)

J Chem Inf Model. 2007 Nov-Dec;47(6):2345-57. Epub 2007 Sep 20.

y-Randomization and its variants in QSPR/QSAR.

Rücker C, Rücker G, Meringer M.

Source

Biozentrum, University of Basel, 4056 Basel, Switzerland. christoph.ruecker@uni-bayreuth.de