Group Contribution Method Creation with Cheméo

It is now possible to create your own property prediction method with Cheméo. Ok, not fully, but you can now create linear models based on a UNIFAC decomposition of the molecules. At the moment, the way to select data points as source to perform the regression is a bit rudimentary but it is working nicely. You get the full statistical results and you can see the corresponding predictions.

The next steps are:

• to allow fine grained creation of working lists of components to easily manage the input for the regression;
• the creation of a model collection for each user which can then be used to predict the properties of other components in the database;
• the addition of more model forms and molecular decompositions.

This work will be presented to the attendees of the CAPEC annual meeting in Copenhagen early June. I really think it can trigger some waves in the way people are working at the moment.

Loïc d'Anterroches,
May 4, 2010

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