deepmodeling / deepmodeling/Uni-Mol
How `num_recycles` work in UnimolConfGModel?
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Description
I'm trying to use `UnimolConfGModel` for molecular conformation generation because my molecules are hard to generate initial conformations with `rdkit`, so I'm trying to hack into the model `forward` and use `coords2unimol` to generate inputs.
I found something strange, the parameter `num_recycles` of the model doesn't seem to have anything to do with convergence, the atoms of the output seem to push together when `num_recycles` value is large.
I want to make sure that I should only use the default value of `num_recycles` (4) and that this value has to be the same during training and with testing if the model is trained?
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