deepmodeling / deepmodeling/Uni-Mol

Error when finetuning the model with MolTrain in unimol_tools

Open
#121 1 comment 0 reactions 0 assignees View on GitHub
Dominant language
Python
Stars
1.2k
Forks
181
PR merge metrics
No merged PRs in 30d

Description

I gets this error when trying to finetune the model with
`clf = MolTrain(task='classification',
data_type='molecule',
epochs=30,
batch_size=64,
metrics='auc',
split='random',
learning_rate=1e-5,
save_path='./exp'
)
pred = clf.fit(datapath)`image

My input csv has the same format as the demo in this repo (two columns named 'SMILES' and 'TARGET').

Could you suggest some possible reasons for this error?

Contributor guide

No contributing guide indexed for this repository

Research direction

Start by reproducing the shown MolTrain.fit call with the repository's demo-format CSV containing SMILES and TARGET columns. Inspect the MolTrain finetuning entry point and capture the complete error text from the image; done means identifying the cause and confirming that valid input can complete finetuning or that the issue is clearly documented.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
machine-learning
Issue type
Bug
Difficulty
3/5
Estimated time
1-2 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
30/100

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.