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_LinAlgErr when running inference #227
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@ingcoder yes there is a variation of output in the code. |
@srilekha1993 . Thank you. Do you know what is causing this error and if this bug is going to be fixed? |
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Hi, I'm using the latest version of DiffDock (1.1.2) on an M1 architecture and encountering an error during inference on a PDB file with two protein chains. The issue seems related to how the 'rot_score' tensor is generated, which occasionally includes NaN values. Sometimes the code works, and other times it doesn't.
Has anyone else experienced this problem and knows how to resolve it?
The error I believe originates in line 115 in sampling.py.
tr_score, rot_score, tor_score = model(mod_complex_graph_batch)[:3]
rot_score tensor
([[-0.0200, 0.0089, 0.0849], [-0.0444, -0.0414, -0.0024], [ 0.1594, -0.0008, 0.0887], [ 0.0368, -0.1539, -0.1124], [ 0.1238, 0.0957, 0.1374], [-0.0850, -0.0477, 0.0188], [-0.0089, -0.0112, 0.0326], [ nan, nan, nan], [ 0.0850, -0.1109, 0.1254], [ 0.0040, -0.0470, -0.0599]])
The rot_score is used in the rot_pertub calculation which then also produces nan.
rot_perturb = (rot_score * dt_rot * rot_g ** 2 + rot_g * np.sqrt(dt_rot) * rot_z)
Resulting in runtime error:
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