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[WIP] Multimodal#71

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Jaesun0912 wants to merge 132 commits intodevMDIL-SNU/SevenNet:devfrom multimodalMDIL-SNU/SevenNet:multimodalCopy head branch name to clipboard

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Commits

Commits on Aug 14, 2024

• multimodal

  Jaesun0912

  committed
  4c07734

Commits on Aug 15, 2024

• Merge remote-tracking branch 'origin/main' into multimodel

  YutackPark

  committed
  b4e6af8

Commits on Aug 16, 2024

• pre-commit done

  Jaesun0912

  committed
  8cba28e

Commits on Aug 19, 2024

• chore: sync main, __version__

  YutackPark

  committed
  1a9ff1e

• fix: shift bug in model build

  Jaesun0912

  committed
  cbf1c0c

Commits on Oct 22, 2024

• Create CHANGELOG.md

  Jaesun0912

  authored
  4cf7749

Commits on Oct 26, 2024

• fix: naive merge fix, not debugged, functionalities broken, now

  YutackPark

  committed
  bebb601

Commits on Oct 27, 2024

• refactor+WIP: modal patch for linear

  YutackPark

  committed
  df95326

Commits on Oct 28, 2024

• Add comment to convert_model_modality.py

  Jaesun0912

  authored
  5346e7e

Commits on Oct 30, 2024

• add: dict reader

  YutackPark

  committed
  85ea475

• WIP add: multimodal dataset

  YutackPark

  committed
  d41c1f8

• chore

  YutackPark

  committed
  e755476

• WIP refactor: multimodal, modality using onehot, modal map in sequential, patch modalities all at once, modality shift scale refacotr

  YutackPark

  committed
  d640464

• refactor: for dict reader

  YutackPark

  committed
  dce6617

Commits on Oct 31, 2024

• chore

  YutackPark

  committed
  4bd1b7d

• fix: for dict converts string, device is needed to send it

  YutackPark

  committed
  6cc917b

• refactor: single pt specialized routines + dataweight

  YutackPark

  committed
  5c3486a

• fix,add: able to read single pt, with updating data weight

  YutackPark

  committed
  75747c7

Commits on Nov 1, 2024

• refactor: error recorder, loss definitions, record error directly using loss_defs

  YutackPark

  committed
  fd9d5af

Commits on Nov 2, 2024

• refactor: delete_unlabeled -> ignore_unlabeled

  YutackPark

  committed
  22170f2

• refactor: use_modality, get optional

  YutackPark

  committed
  fd5f1d6

• fix,refactor: from mapper

  YutackPark

  committed
  5ec9b89

• fix: linear

  YutackPark

  committed
  40bb640

• fix: support modality model continue, some logging, refactor graph dataset

  YutackPark

  committed
  96286f0

• fix,refactor: inference

  YutackPark

  committed
  282ce6e

• fix: modal dataset

  YutackPark

  committed
  5b40082

• fix

  YutackPark

  committed
  50c65b3

• add: modal dataset train

  YutackPark

  committed
  cb46358

• chore

  YutackPark

  committed
  5940e3e

• fix: modal + inference

  YutackPark

  committed
  08f4056

• refactor: no batch data for scale

  YutackPark

  committed
  960c389

• chore

  YutackPark

  committed
  da55095

• chore, change: remove dead code + print model config warning only when SEVENN_DEBUG envar is set

  YutackPark

  committed
  c4011f7

• fix,refactor: raise error for unknown chem + modality

  YutackPark

  committed
  56a7796

• add: use_weight for atoms dataset

  YutackPark

  committed
  65148ae

• Merge branch 'mm_merge' into multimodal

  Show description for a2ac6ce
  YutackPark

  committed
  a2ac6ce

• Merge branch 'dev' into multimodal

  YutackPark

  authored
  3833931

• [pre-commit.ci] auto fixes from pre-commit.com hooks

  Show description for d80b80d
  pre-commit-ci[bot]

  committed
  d80b80d

Commits on Nov 5, 2024

• version up + dev suffix

  YutackPark

  committed
  a11118c

Commits on Nov 6, 2024

• bugfix: replace pt, .pt

  YutackPark

  committed
  4287ca6

• refactor: better error message for graph dataset

  YutackPark

  committed
  467c834

• refactor: drop info option, fix

  YutackPark

  committed
  26e9d02

• chore

  YutackPark

  committed
  f119832

• lint,fix

  YutackPark

  committed
  1289333

• chore

  YutackPark

  committed
  cbec720

• refactor: more robust dataset naming

  YutackPark

  committed
  54004b0

Commits on Nov 23, 2024

• fix: save real first epoch cp

  YutackPark

  committed
  fa7d077

• refactor: util model_from_checkpont

  YutackPark

  committed
  2c12601

• merge dev

  YutackPark

  committed
  79defb8

• Merge branch 'multimodal' into cu_equi

  YutackPark

  committed
  05af5ac

• refactor: sort convolution instructions, and fix flipped w3j coeff of old model

  YutackPark

  committed
  05e64c8

Commits on Nov 24, 2024

• refactor: _broadcast > broadcast

  YutackPark

  committed
  db5932a

• chore: trained -> deployed

  YutackPark

  committed
  faba81a

• refactor: deploy takes checkpoint path

  YutackPark

  committed
  597800c

• docs: changelog

  YutackPark

  committed
  0f3452c

Commits on Nov 25, 2024

• add: cuEquivariance support

  YutackPark

  committed
  aa07c9b

• Merge branch 'main' into cu_equi

  YutackPark

  committed
  e08b425

• sync main

  YutackPark

  committed
  924c2e1

Commits on Nov 26, 2024

• mistake

  YutackPark

  committed
  333190c

• fix: bugfix, sort conv only if given version is below 0.12.0

  YutackPark

  committed
  3f7017b

• chore: trivials

  YutackPark

  committed
  0d6bbbe

Commits on Nov 27, 2024

• refactor: separete preprocess

  YutackPark

  committed
  4e6e56d

• bugfix,add: fix parity=True for cueq (thanks to MACE), add cueq tests, add __version__ to test checkpoint

  YutackPark

  committed
  a0b15ca

• chore

  YutackPark

  committed
  c03cf0c

• add,fix: Fully connected tp + params -> kwargs

  YutackPark

  committed
  6260ccb

• fix tests

  YutackPark

  committed
  fbd17e0

• solve stash conflict

  YutackPark

  committed
  0caac3f

• fall back to e3nn only when cuda is available

  YutackPark

  committed
  0cc0514

• chore: cue -> cueq

  YutackPark

  committed
  e3e9345

• fix: merge err

  YutackPark

  committed
  2c4976e

• refactor: lmax edge

  YutackPark

  committed
  5c61f9c

• fix: multi gpu training for edge cases

  YutackPark

  committed
  8d8b160

• Merge branch 'cu_equi' of github.com:MDIL-SNU/SevenNet into cu_equi

  YutackPark

  committed
  029edba

Commits on Nov 30, 2024

• e3nn > 0.5.0, due to changed CG coeff convention

  YutackPark

  committed
  2d2a6a2

• restore version

  YutackPark

  committed
  22e43aa

• fix: old ver

  YutackPark

  committed
  facdb98

• remove old test cp

  YutackPark

  committed
  d14c0e2

• refactor: add overload for model build to quite pyright

  YutackPark

  committed
  0e54266

• refactor,add: checkpoint wrapper

  YutackPark

  committed
  ae89660

• add,fix: multimodal model with lammps

  YutackPark

  committed
  3aa15bc

• chore

  YutackPark

  committed
  79e2cf0

• add: save time and hash key for checkpoint

  YutackPark

  committed
  cc2969b

Commits on Dec 1, 2024

• chore

  YutackPark

  committed
  a4c72c8

• refactor: some changes in _const order

  YutackPark

  committed
  4da8a20

• add: sevenn_cp tool

  YutackPark

  committed
  16fd041

• bugfix: scale from mapper was not working, but saved my like it was also done in __init__

  YutackPark

  committed
  6b6c267

• bugfix: multimodal training dumping atom_type key after changing onehot insert position

  YutackPark

  committed
  a86d4a1

Commits on Dec 3, 2024

• refactor: more robust irreps_tp_out

  YutackPark

  committed
  ff7c4bc

Commits on Dec 7, 2024

• Merge branch 'multimodal' of github.com:MDIL-SNU/SevenNet into multimodal

  YutackPark

  committed
  6f4419d

• merge main

  YutackPark

  committed
  e943970

Commits on Dec 8, 2024

• add: modality append

  YutackPark

  committed
  8c1e1a2

• refactor

  YutackPark

  committed
  97372e0

• add: modal related tests

  YutackPark

  committed
  3776258

• bugfix

  YutackPark

  committed
  5ed3e09

• add: multimodal preset

  YutackPark

  committed
  e2096cf

• fix: mm preset

  YutackPark

  committed
  3c9e9ff

• changelog

  YutackPark

  committed
  802b280

• fix: pandas dep

  YutackPark

  committed
  8357f5a

Commits on Dec 11, 2024

• fix

  YutackPark

  committed
  c35cfff

• merge main

  YutackPark

  committed
  13d046f

• version up + raise Error not warning if version is not found

  YutackPark

  committed
  0b7cbf4

• merge main

  YutackPark

  committed
  56dd6ac

Commits on Dec 12, 2024

• fix: backward version checkp

  YutackPark

  committed
  75c8b72

• Merge branch 'dev' into multimodal

  YutackPark

  authored
  4dbfdb0

Commits on Dec 14, 2024

• fix: non-species wise shift scale continue

  YutackPark

  committed
  6c18ffc

• Merge branch 'multimodal' of github.com:MDIL-SNU/SevenNet into multimodal

  YutackPark

  committed
  30410fa

Commits on Dec 16, 2024

• Merge pull request #147 from MDIL-SNU/main

  Show description for 12f3897
  YutackPark

  authored
  12f3897

• Update README.md

  Jaesun0912

  authored
  7d1477e

• Update README.md

  Jaesun0912

  authored
  a93c51e

• Update README.md

  Jaesun0912

  authored
  a9cd332

• Update README.md

  Jaesun0912

  authored
  443bcf9

• Update README.md

  Jaesun0912

  authored
  ce2b894

• (docs) Upload 7net-MF-0 and comment yaml

  Jaesun0912

  committed
  2c1347e

• (feat) load 7net-MF-0 and test it

  Jaesun0912

  committed
  49c1e71

• Update README.md

  Jaesun0912

  authored
  0918be6

• Update README.md

  Jaesun0912

  authored
  401343b

Commits on Dec 17, 2024

• Update README.md

  Jaesun0912

  authored
  3f12d6f

• Create README.md

  Jaesun0912

  authored
  c87ee2b

• Update README.md

  Jaesun0912

  authored
  6a83b10

• Update README.md

  Jaesun0912

  authored
  5c10ce7

• chore

  YutackPark

  committed
  54f6756

• fix: inference with .pt dataset

  YutackPark

  committed
  dcd4a9b

Commits on Dec 18, 2024

• Update README.md

  Jaesun0912

  authored
  ae5bde3

• [pre-commit.ci] auto fixes from pre-commit.com hooks

  Show description for 9350161
  pre-commit-ci[bot]

  committed
  9350161

• Update README.md

  Jaesun0912

  authored
  e31d845

• fix: f

  YutackPark

  committed
  526fc3f

• add: lammps modal test

  YutackPark

  committed
  019538e

• Merge branch 'multimodal' of github.com:MDIL-SNU/SevenNet into multimodal

  YutackPark

  committed
  fec3e93

Commits on Dec 23, 2024

• Update README.md

  Jaesun0912

  authored
  f0eb515

• Update README.md

  Jaesun0912

  authored
  6214a8d

Commits on Dec 24, 2024

• fix: > 2 pt file in the filelist

  YutackPark

  committed
  72dabbb

• Merge branch 'multimodal' of github.com:MDIL-SNU/SevenNet into multimodal

  YutackPark

  committed
  41d3831