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Commits on Jul 3, 2023

• Fix IGSO3 score cache bug; change conditional score to computed on the fly.

  jasonkyuyim

  committed
  53359d7

Commits on Jun 29, 2023

• Merge pull request jasonkyuyim#26 from amorehead/patch-1

  Show description for 1a33cc9
  jasonkyuyim

  authored
  1a33cc9

Commits on Jun 28, 2023

• Fix __len__() of the TrainSampler class

  amorehead

  authored
  199071b

Commits on Jun 27, 2023

• Fix bucketize bug; code update

  jasonkyuyim

  committed
  5be5b36

Commits on Jun 6, 2023

• Add rotation loss t thresholding

  jasonkyuyim

  committed
  ba1dd1b

Commits on Jun 1, 2023

• Update gitignore

  jasonkyuyim

  committed
  e82115f

Commits on May 15, 2023

• Merge pull request jasonkyuyim#17 from Wangchentong/master

  Show description for 8c7a328
  jasonkyuyim

  authored
  8c7a328

Commits on May 9, 2023

• fixup DDPmode pull requests

  Wangchentong

  committed
  dc7bcce

Commits on May 8, 2023

• add DDP support,main change:1.add get_ddp_info() in Experiment class. 2.silent wandb and logger if not rank 0 processor. 3.add DistributedTrainSampler to support the special logic in framdiff train…

  Show description for b37240e
  

  chentong wang

  authored and

  Wangchentong

  committed
  b37240e

Commits on Apr 23, 2023

• Merge pull request jasonkyuyim#15 from pengzhangzhi/master

  Show description for 2cba9e0
  jasonkyuyim

  authored
  2cba9e0

Commits on Apr 16, 2023

• [fix bug] first check if the filter condition is not none, then check the number

  pengzhangzhi

  committed
  13b45d0

• [feat] preprocess .pdb files. aligned with processing mmcif.

  pengzhangzhi

  committed
  e243d3a

• [fix bug] add ' ' as a chain id character so that it works for some pdbs

  pengzhangzhi

  committed
  5d1945a

Commits on Apr 15, 2023

• [feat] ignore eval sample pdbs

  pengzhangzhi

  committed
  9325cac

Commits on Apr 6, 2023

• Comments

  jasonkyuyim

  committed
  a739080

• Add checkpointing of optimizer state.

  jasonkyuyim

  committed
  dcf3067

Commits on Apr 1, 2023

• Fix padding and chain_idx namespace bugs

  jasonkyuyim

  committed
  fb350b6

• Update README

  jasonkyuyim

  committed
  1e9aa26

Commits on Mar 28, 2023

• Update README

  jasonkyuyim

  committed
  ee15c31

• Fix train hyperparameters; revert incomplete score refactor; update np.int

  jasonkyuyim

  committed
  2ac1ce9

• Update dependencies

  jasonkyuyim

  committed
  a4d67f1

Commits on Mar 23, 2023

• Fix number of epochs

  jasonkyuyim

  committed
  6bf12ed

Commits on Mar 7, 2023

• Add license and starter code for PDB file processing

  jasonkyuyim

  committed
  2c6405f

Commits on Feb 21, 2023

• Fix MDtraj incompatibility with mmcif

  jasonkyuyim

  committed
  08c1e98

Commits on Feb 20, 2023

• Fix rotation diffusion to match publication. Typo fixes.

  jasonkyuyim

  committed
  ce3c063

Commits on Feb 18, 2023

• Fix wandb not working, miscellaneous hard coding typos

  jasonkyuyim

  committed
  6d194a3

Commits on Feb 13, 2023

• Initial code release

  jasonkyuyim

  committed
  420b1fe