-
**Describe the bug**
When we train a model using `chemprop train`, we first normalize our train dataset and scale our validation dataset accordingly. We later use the pytorch lightning `Trainer.test`…
-
# **Task 2 - Model Eos30f3 Reproducibility**
## **Identify Results you want to reproduce**
From what can be seen from the publication, various classification models were trained…
-
"Thank you very much for developing and writing the design process.
I encountered an issue while executing '4.1 Performing ligandMPNN redesign on the 2nd layer residues.' At line 18 of 'setup_ligand…
-
This issue aims at keeping track of the models that would be interesting to get added to candle. Feel free to make a comment to mention a new model, or vote for a model already in the list.
- [musicg…
-
**What are you trying to do?**
In Chemprop, there are two methods for embedding multiple molecules. One method is to train separate D-MPNN models for each molecule, while the other method is to train…
-
# **Task 2 - Model Eos30f3 Reproducibility**
## **Identify Results you want to reproduce**
From what can be seen from the publication, various classification models were trained…
-
Hello
I am having a problem running your code due to dgl. I get the problem:
```
File "/home/rocky/Projects/hjm9702/nmr_sgnn/main.py", line 33, in
model, test_mae, test_rmse, time_per_…
-
Hi all,
I'm interested in comparing whether vanilla ESM-IF likelihoods is better or worse than vanilla Protein-MPNN likelihoods for ddG prediction on Fireprot-HF, and I'm noticing with ESM-IF if I …
-
Dear authors,
many thanks for putting together such an interesting piece of work! I would like to ask a small, perhaps trivial, clarification regarding the inference phase.
- It is not clear to …
-
你好,我是西安交通大学的博士生欧阳鑫健,我目前在做MPNN用于晶体建模和大规模模拟的工作,对你的工作很感兴趣.
方便告知一下邮箱,相互交流吗?