RosettaCommons / RosettaCommons/foundry
Unexpected sampling results
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- Dominant language
- Python
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Description
Description
After installation, I ran batch sampling using the following command:
rfd3 design out_dir=RF3_PD \
inputs=./PD_L1.json \
skip_existing=False \
dump_trajectories=False \
align_trajectory_structures=True \
ckpt_path=./checkpoints/rfd3_latest.ckpt \
cleanup_virtual_atoms=True \
diffusion_batch_size=4 \
n_batches=25 \
output_full_json=False
The PD_L1.json configuration file uses the example content from the doc:
{
"pdl1": {
"dialect": 2,
"infer_ori_strategy": "hotspots",
"input": "./RFD3/models/rfd3/docs/input_pdbs/5o45_cropped.pdb",
"contig": "50-120,/0,A17-131",
"select_hotspots": {
"A56": "CG,OH",
"A115": "CG,SD",
"A123": "CD2,OH"
}
}
}
Issue
When using AF3 to screen the 100 generated binders, almost none of them pass the interaction quality filter (min PAE interaction < 1.5). Is there anything incorrect in my sampling configuration?
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with the rfd3 design sampling entry point and compare the documented PD_L1.json example with the command-line configuration shown here. Reproduce the sampling run using 5o45_cropped.pdb and the listed checkpoint, then determine whether the configuration explains the AF3 interaction-quality results; done means identifying a confirmed configuration issue or documenting that the setup is valid.
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Assessment
- Tech stack
- python
- Domain
- bioinformatics, machine-learning
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100