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.