Youri BONNAFFE-MOITY

From April 10th to June 23th 2007

ADVANCED REGRESSION ROUTINES
Training report

ChemQuest & the Centre for Molecular Design at the University of Portsmouth Under the supervision of : Dr David Whitley & Mr Ray Crichton Responsible teacher : Mrs Ghislaine Monzon

Computer Science Department IUT de Belfort-Montbéliard

Acknowledgements

First of all, I would like to thank Prof. David Livingstone and his company ChemQuest for accepting me as a trainee at the Centre for Molecular Design. The universities of Portsmouth and Franche-Comté are also creditable for this experience given to me. The regional council of Franche-Comté gets my gratitude for supporting me financially for this almost three months training period. To Mr. Ray Crichton and Dr. David Whitley who supervised and helped me, I extend my sincere thanks. Their efforts to speak slowly and to understand me made the training period a pleasant experience. The four Ph.D. students, Matthew Ellis, Philip Evans, Arthur McGready and Vishwesh Venkatram, were also present to answer my questions and I also thank them. Thanks to Jonathan Hily and Maxime Rameau for giving me advices and their opinions about my work and for being mates during this trip. Finally, my grateful thanks go to Mrs. Ghislaine Monzon for giving me this wonderful chance to spend my training period in England. She and Mr. Pierre Oudart visited the French students at Portsmouth, thanks to both of them.

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Contents

Acknowledgements.......................................................................................................1 Introduction...................................................................................................................3 I. Presentation of the company......................................................................................4 II. The subject................................................................................................................6 III.