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Create DEUP-DepFAENet#60

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AlexDuvalinho merged 18 commits intouncertaintyfrom
uncertainty-depfaenet
Apr 26, 2024
Merged

Create DEUP-DepFAENet#60
AlexDuvalinho merged 18 commits intouncertaintyfrom
uncertainty-depfaenet

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@AlexDuvalinho AlexDuvalinho commented Apr 19, 2024

In this PR, we performed the following changes:

  • Import DepFAENet from disconnected_gnns Alvaro ✅
  • Adapt DepFAENet (dropout, etc.) and pre-train it on full data ✅
  • Re-train DepFAENet on selected adsorbates ✅
  • Create deup-dataset using MC dropout depfaenet ✅
  • Create Deup-DepFAENet ✅
  • Train deup-depfaenet on deup-dataset ✅
  • Active learning script to use deup-dataset ✅
  • Fix imports issue ✅
  • Allow FAENet Wrapper to keep track of hidden representations for active-learning part ✅
    CAREFUL: only store graph-level rep in deup-dataset from now on. Need to change it if we want to perform MC dropout again (related to deup-faenet)

Objective: push to uncertainty branch Deup-DepFAENet, because it is the model that we need to measure uncertainty of DepFAENet on the catalyst branch. (FAENet is not used to compute predictions, DepFAENet is).

@AlexDuvalinho AlexDuvalinho marked this pull request as ready for review April 26, 2024 08:17
@AlexDuvalinho AlexDuvalinho merged commit 5061d09 into uncertainty Apr 26, 2024
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3 participants