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Multihead committees#800

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+495-205

Commits

Commits on Oct 16, 2024

• Prototype for multihead committee MACE

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Commits on Oct 18, 2024

• prototype to train and eval committees

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Commits on Oct 24, 2024

• make committee training sets disjoint

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• always shuffle training data

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Commits on Nov 6, 2024

• Fix head specification for specified validation file

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• diverse gates for nun-linear output block

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• choice between joint and disjoint train set

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• bugfix

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• return energy contributions in scale_shift_mace

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• print out features in eval_configs

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• cleanup

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Commits on Dec 2, 2024

• bug fixes

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  4d29a4e

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• fix eval configs

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  78bb5b8

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• diverse gates

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• Adapt finetuning to new readout

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Commits on Dec 5, 2024

• comment out return features

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  a3c9a2c

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• Adapt finetuning to multihead committees

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Commits on Dec 6, 2024

• botch to freeze message-passing

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Commits on Dec 14, 2024

• add argument to freeze message passing

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Commits on Dec 20, 2024

• Adapt preprocessed datasets for MHC

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  49aa58e

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• Improve error tables

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Commits on Jan 16, 2025

• clean up

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  24d4a8c

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• Merge branch 'develop' into multihead-committee

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  ae99351

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• clean up eval configs

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  7b5d000

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• clean up error tables

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Commits on Jan 23, 2025

• bug fix

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  a3ccd74

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• skip cuequivariance with multihead for now

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  76308b2

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• Merge branch 'develop' into multihead-committee

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