Make QSAR model with PyG and pytorch2.0 #RDKit #Chemoinfo

Recently, I updated version of pytorch on my env from 1.x to 2.0. I think it’s worth to update because, original site says…. PYTORCH 2.X: FASTER, MORE PYTHONIC AND AS DYNAMIC AS EVER Today, we announce torch.compile, a feature that pushes PyTorch performance to new heights and starts the move for parts of PyTorch from C++

Make multi target predictive model for Knime #RDKit #Knime #DeepLearning

I participated my kid’s elemenary school graduation ceremony today. It was nice ceremony. …Time pasts very fast ;) In the season in Japan is very good. Beautiful cherry blossoms start to bloom. It’s good time to start anything ;-) I would like to say thank to my kid. BTW, recently chembl ver32 was released. As