When using 16k size fingerprints for reaction condition prediction, we easily will saturate RAM if we load the whole dataset. Therefore, we want to generate fingerprints on the fly.
The idea is to adapt the data generator from this blog post to our case.
When using 16k size fingerprints for reaction condition prediction, we easily will saturate RAM if we load the whole dataset. Therefore, we want to generate fingerprints on the fly.
The idea is to adapt the data generator from this blog post to our case.