Haven't been updating for a while, but made conformal prediction up and running. while making this flow, found a part of KNIME which was quite difficult to overcome Loop in another loop made a same name flow variable. In this case "iterati…

There are many ways to select features for the model calculation. Previously I posted using randome forest importance. hateknime.hatenablog.com This time I used the "Feature Selection Loop". Using this loop, you can Forward select, Backwar…

In many cases, you'd have objective values being missing. That is, there are Yes and No values but also 'I don't know' values (hence null). But following the trend of neural network and deep learning, I wanted to do multi-task learning to …

Previously I had a first trial of doing R-group analysis using KNIME and got a nice table. hateknime.hatenablog.com But didn't try into detail about viewing this using KNIME because I didn't know how to transfer SMILES into nice images to …

Ok, stay home, play around from home...NO DATASET TO TRAIN!!! AHHHHH!!!! Then comes the nice deepchem dataset with variety of sample dataset. Or there is Binding DB and so on.https://github.com/deepchem/deepchem#citing-deepchemhttp://www.b…

Previously I posted active learning example. hateknime.hatenablog.com and did say I'm going to try with density label so here it is. Took a while with all sorts of problems but I had it in the end. I plotted what happens with AMES dataset.…

I posted making Random Forest, XGBoost, SVM Models previously. hateknime.hatenablog.com So how about combining them all together. Here is what I did. Top part is all learning part that can be copy and pasted from previous posts. I added sa…

Recently, I read this articlehttps://medium.com/pytorch/active-transfer-learning-with-pytorch-71ed889f08c1 Active transfer learning looked fun and do-able using KNIME too. SO had a play around with KNIME workflow and got this. Learns the p…

Had a play around with KNIME DB this time. Downloaded sqlite ChEMBL database from ChEMBL homepage. Then connected and made this simple sampling workflow. All you need to do is unzip the ChEMBL sqlite file and set the Connector node almost …

Second post of today but I though I would separte. Glancing through ChEMLB DB homepage and blogs for previous post guided me to this article. http://chembl.blogspot.com/2020/01/new-chembl-ligand-based-target.html which led me to... https:/…

Yesterday, I wondered ChEMBL all MMP is possible or not. It sure can be done but very brute force in KNIME and my home PC??? I don't think so, but where is the bottleneck? So I tried this for fun. Downloaded SDF because I didn't even want …

One day, I checked my favourite nodes group, of course, RDKit nodes and found RDKit R-Group Decomposition was (Deprecated, sayonara, ofuko-su) and another node with same name was there. OK, super excited because what I wanted was to show w…

This is basically from https://hub.knime.com/knime/spaces/Examples/latest/03_Visualization/02_JavaScript/13_Binary_Classification_Inspector which again was so educational, useful and fun! All I did was train by each learners (and using def…

OK, been playing around with active loop learn for while. This page https://hub.knime.com/knime/spaces/Examples/latest/04_Analytics/12_Active_Learning/03_Active_Learning_Uncertainty_Sampling was very useful for studying for uncertainty sco…

There are lots of if and case nodes in KNIME but too many to remember so I use Java If and write my one most of times. Very easy right? This allows to do any if-ing.