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Adding SCScorer in gflownet/models. This might be a more interesting metric / reward to use for synthetic accessibility than SA-score, see: https://pubs.acs.org/doi/abs/10.1021/acs.jcim.7b00622.

(not for immediate use but I had been playing around with it so I thought we might as well merge it in since this is very isolated from the rest of the codebase)

@julienroyd julienroyd requested a review from bengioe as a code owner March 11, 2024 15:29
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bengioe commented Mar 11, 2024

I'd rather not have models in the git repo itself, we could follow the pattern of bengio2021flow.py, and link to the original (or, in case it disappears, I made a copy here: https://storage.googleapis.com/emmanuel-data/models/connorcoley_scscore_model.ckpt-10654.as_numpy.pickle)

Other than that LGTM.

@julienroyd julienroyd changed the title Julien adding scscore Adding SC-Scorer Mar 11, 2024
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3 participants