RosettaCommons / RosettaCommons/RFdiffusion
RuntimeError: cannot sample n_sample > prob_dist.size(-1) samples without replacement
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Description
Hello,
I am trying to generate scaffold around a small molecule pdb. I think this is implemented using the potentials.py.
Here is my command:
./scripts/run_inference.py inference.input_pdb=rif_64_fosaprepitant.rif.gz_target.pdb 'contigmap.contigs=[100-120]' inference.output_prefix=fos1/binder_test inference.num_designs=10 potentials.substrate=FOS potentials.guiding_potentials=["type:substrate_contacts"]
However, I keep running into an error in potentials.py
File "...../potentials.py", line 606, in _grab_motif_residues
rand_idx = torch.multinomial(idx, 1).long()
RuntimeError: cannot sample n_sample > prob_dist.size(-1) samples without replacement
Do you have any ideas or advice on how to get this to work?
Thank you very much,
Ryan
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Research direction
Start with scripts/run_inference.py and the failing _grab_motif_residues path in potentials.py, using the reported command and attached PDB input to reproduce the error. Determine why the sampling request exceeds the available probability distribution and verify that the scaffold inference command completes successfully without the RuntimeError.
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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
- 35/100