Code

Mol opt#24

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tigranfah merged 48 commits intomainYerevaNN/ChemLactica:mainfrom mol_optYerevaNN/ChemLactica:mol_optCopy head branch name to clipboardJul 25, 2024

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Commits

Commits on Apr 19, 2024

• add mol opt

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  9587e84

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Commits on Apr 22, 2024

• mol opt+rej sample

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  2a9cc8c

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• minor logging changes

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  ab876f9

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Commits on Apr 24, 2024

• rej-sample-v1

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Commits on Apr 27, 2024

• add molecules pool dump

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Commits on Apr 29, 2024

• add pool dump

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Commits on May 3, 2024

• add feature

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  7559e5b

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Commits on May 7, 2024

• don't enter scoring code if oracle has exceeded budget

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• add file generation utility

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  8ae3162

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Commits on May 10, 2024

• rej-sample-v2

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Commits on May 13, 2024

• rej-sample-v2.1

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  44cfb4b

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Commits on May 14, 2024

• refine

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  898f5c1

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• rej-sample-v2

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• rej-sample-v2.1

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• merge

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• merge

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Commits on May 15, 2024

• rej-sample-v2 refac

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  cff4db7

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Commits on May 17, 2024

• remove dublicates if any from the optim process

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  efd8106

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• add hash type for molecular entries to store

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• merge with local

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• add logit processors to package

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• add train condition

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Commits on May 18, 2024

• don't give oracle score tag before the first training

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Commits on May 20, 2024

• add validation set to fine tunning

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• replace [ORACLE_SCORE] with [PROPERTY] tag

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Commits on May 21, 2024

• add additional properties

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  188f384

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• correct properties order

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  d95e4d4

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• fix entry dublicates in pool issue

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Commits on May 22, 2024

• pre merge

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  1306842

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• Merge branch 'mol_opt' of https://github.com/YerevaNN/ChemLactica into mol_opt

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• add validation batch size, to avoid memory error

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  b98a2cb

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• small fix

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Commits on May 25, 2024

• small fixes

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  0ac3a7b

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Commits on May 29, 2024

• add hparam config

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• add no slurm parallel runs to mol_opt

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Commits on Jun 3, 2024

• keep optim state during the fine-tuning of mol optim process

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  16a00ca

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• refine

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  832906c

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Commits on Jun 6, 2024

• add lr annealing/not annealing

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  1f8142f

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• add ending lr in config

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  91d9390

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• remove multiprocessing

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  2cf0f8b

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Commits on Jun 7, 2024

• change sampling from pool

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• fix

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  5d7a258

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Commits on Jun 8, 2024

• add model selection based on validation loss

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Commits on Jun 9, 2024

• remove model selection with validation loss, because of slowness

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Commits on Jun 11, 2024

• take random permutation of top elements from the pool, when constructing a prompt

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• add custom model selection with fine-tuning validation loss

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Commits on Jun 20, 2024

• take a random subset from pool, when creating a prompt

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Commits on Jun 24, 2024

• fix

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