3 ms·

Thanks for the info. I'm been delving slowly into this field as part of the lab I'm working with but I come from a purely CS background. So I'm not sure how muc

by rdedev 3y ago

Thanks for the info. I'm been delving slowly into this field as part of the lab I'm working with but I come from a purely CS background. So I'm not sure how much chemistry I should be knowing to build decent ML models. For now I've been getting away with xgboost and rdkit. There are so many quirks within this field that I'm not sure how one can apply ML to it. Tautomers being one of them

pfisherman 3y ago
Alex Tropsha has some pretty solid articles on best practices.
gilleain 3y ago
Another useful resource might be this blog : https://depth-first.com/ https://depth-first.com/ Richard Apodaca has some very clear explanations of topics in the field.