Why didn't I do this from first time... So let's recall, this is from Random Forest and this from SVM and lastly from XGBoost So, XGBoost gave the best accuracy, for a contest here. But I guess it's all about how you use the model. SVM may…

Move onto doing random forest because SVM wasn't so good (at this case! not always!!). And I won't bother tuning parameters for SVM too. File Reader: Read csv Column Filter: Delete unnecessary columns RDKit Fingerprint: Morgan FP as always…

Having good fun with clustering analysis, gonna move to doing some machine learning. Again, so simple to do so with KNIME. File Reader: Reads csv Column Filter: Remove unnecessary columns RDKit Fingerpring: Rocks! Expand Bit Vector: Do I n…

What's the BEST method to interpret molecules so that computer can understand. I know this sentence itself is somewhat... BUT this is what I would like to do. Isn't this what we all want to do!? Well, so far in 2019, April, I would say ECF…

Bit of modification to previous post to k-means cluster the chemicals. So these nodes are from previous workflow... File Reader: Read csv file Column Filter: Filter out non-SMILES paramters RDKit Descriptor Calculation: Used All Descriptor…

So, a simple workflow but does it's job. File Reader: Read csv file Column Filter: Filter out non-SMILES paramters RDKit Descriptor Calculation: Used All Descriptors!!!! Normalizer: Gaussian (but 0 to 1 could be good too) PCA: Into 3 Dimen…

I don't like programming, but I do want to QSAR at home. Then came across KNIME. https://www.knime.com/ Looks really cool so decided to leave posts here with what I can do at home using KNIME and sample data available from internet. gonna …