multiobj-rationale

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I know, I know. Thank you for responding to my question. What I want to ask is why you sort them like this, for example ('B', 0), ('B', -1) and ('Br', 0), ('Br', -1), ('Br', 2), etc. all start with 0 charge, then why 'I' starts with -1 charge，such as ('I', -1), ('I', 0), ('I', 1), ('I', 2), ('I', 3)?

1

I know, I know. Thank you for responding to my question. What I want to ask is why you sort them like this, for example ('B', 0), ('B', -1) and...

Turningl

How to reproduce data/dual_gsk3_jnk3/gsk3_best_rationales.txt and data/dual_gsk3_jnk3/jnk3_best_rationales.txt?

ChenShengsGitHub

In which part does it incorporate RL?

2

It's nice work! However I have a question. Since I'm not so familiar with Reinforce Learning, I wonder which part of it has RL? In 3.3.2 fine-tuning, "Update the model...

YifanDengWHU

python environment and package dependencies

1

Great work, Trying to run this so please can you put a requirement file with versions of python ,torch, sklearn etc. How to run this for the different target inhibitors.

pramodkp

how to reproduce the pre-trained scoring functions

1

Hi super work! Congratulations for establishing a new state of the art. You checked in pre-trained scoring functions like data/jnk3/jnk3.pkl. It looks like they are RandomForestClassifiers, even though figure 2...

bhomass

Hi, I have just run your code as README file shows. I got a 403859 lines file after running: python merge_rationale.py --rationale1 data/gsk3/rationales.txt --rationale2 data/jnk3/rationales.txt > gsk3_jnk3.txt But data/dual_gsk3_jnk3/rationales.txt only...

nickyoungforu

Hi, I'm grateful that you released the code of your work. I tried to finetune your base model in gsk3, jnk3 and gsk3 + jnk3 task. But it ran so...

nickyoungforu

Question about "Partial Match"

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Great Work! I'm trying to follow your paper, but I'm having trouble with the Rationale accuracy on the toxicity dataset. Could you provide more details on how to calculate the...

Jh-SYSU

Hi, I’ve been trying to reproduce the results from the repository by running the code from scratch and comparing the outcomes. However, I ran into an issue due to the...

yukichenyunchi