If I want to use an undersampling approach to construct the machine learning model (classification model predicting whether the target compounds are active or inactive, using chemical fingerprint as variables), I am wondering if there are any criteria to determine how many times I should sample t...

Most of the algorithms in machine learning I am aware of use datasets and learning happens in an iterative manner given some examples. The examples can also be understood as experience in the case of reinforcement learning. Consider the following from Numerical Computation chapter of Deep Learnin...

I'm new in the field of QM methods and I've run into a problem that I can't find a solution online. I have tried with different basis sets, I've upped the maximum number of iterations and number of steps, changed the gradient convergence criteria, mixed up coordinates of atoms, tried different op...