Tianfan Fu

…-learn (sklearn) 0.23/0.24/1.0 @kexinhuang12345 @yuanqidu

**Describe the problem** 1. New oracle function for protein design 2. Formulate the problem, implement the functions 3. https://fold.it/portal/categories 4. single protein-energy OR protein-protein docking **Describe the solution you'd like**...

**Describe the problem** 1. PDBBind is the dataset with 3D proteins and 3D ligands, and their binding affinity score. 2. Write protein and small-molecule 3D classes, Formulate the task, clean...

Dear authors, when i run the command "./weighted_retraining/scripts/robust_opt/robust_opt_chem.sh", i got the following error, do you know how to fix it? thanks python ./weighted_retraining/weighted_retraining/robust_opt_scripts/robust_opt_chem.py --seed=3 --gpu --query_budget=500 --retraining_frequency=50 --pretrained_model_file=./weighted_retraining/assets/pretrained_models/chem_vanilla/chem.ckpt --pretrained_model_id vanilla...

Dear authors, thanks for your nice paper and software, I follow the guidance to run the script "run_chemist.py", but got the following error, do you know what is wrong? Traceback...

Dear Authors, thanks for your great work! Do you mind sharing the preprocessing code for generalization? appreciate it!

error in sample.py

1

thanks for your great work! i got the error when running sample.py: ValueError: zero-size array to reduction operation maximum which has no identity the reason is query_tmp = [], after...