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MinkaiXu / GeoDiff

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
MIT License
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reproduce the results of the paper #28

Open jia-975 opened 1 year ago

jia-975 commented 1 year ago

Hi, I want to know how to reproduce the results of the paper. I downloaded the branch pretrain and checkpoints, and then I ran the generation without any modification. However, the results I got are different from the paper. Here are my results.

image

In addition, I would like to ask you how many seeds did you use for averaging, and what are they? Thank you.

MinkaiXu commented 1 year ago

Hi Jia,

I didn't clearly remember the seeds, but even the same seed would have different results on different machines. And I feel like your reproduced number is roughly the same already?

RylanSchaeffer commented 7 months ago

@jia-975 as a random passerby using this repo, I think those numbers (Geodiff vs paper) are basically the same. I've seen other projects with much higher variance