Commits · 14a62dc466ed503cfb16cb4c180de17541f17aed · OpenDAS / torchani

26 May, 2019 1 commit
- Refactor BatchedANIDataset and create API for splittting datasets (#237) · 14a62dc4
  Gao, Xiang authored May 25, 2019
  
  14a62dc4
25 May, 2019 7 commits
- Reduce time for docs test in CI (#239) · 0ce36d82
  Gao, Xiang authored May 25, 2019
  
  0ce36d82
- Add @farhadrgh to code owner of /torchani/data (#235) · a8d93c54
  Gao, Xiang authored May 25, 2019
```
Hi @farhadrgh, I am adding you as a code owner of `/torchani/data` since you have experience on this. Later I will request your review if there are PR changing that part.
```
  a8d93c54
- Create graph for force in force training (#238) · bade1181
  Gao, Xiang authored May 25, 2019
  
  bade1181
- Add example for force training (#233) · c630982f
  Gao, Xiang authored May 25, 2019
  
  c630982f
- Move core function of BatchedANIDataset.__init__ outside (#236) · 7526da82
  Gao, Xiang authored May 25, 2019
  
  7526da82
- Refactor cache_aev and cache_sparse_aev (#232) · d9c0130f
  Gao, Xiang authored May 25, 2019
  
  d9c0130f
- Modify dataset API to allow atomic properties (#231) · 2ec2fb6d
  Gao, Xiang authored May 24, 2019
  
  2ec2fb6d
23 May, 2019 1 commit
- Support caching sparse representation of AEVs into disk (#230) · 4f63c32d
  Farhad Ramezanghorbani authored May 22, 2019
  
  4f63c32d
22 May, 2019 1 commit
- Delete duplicate line in cache_aev example (#229) · a86ea658
  Gao, Xiang authored May 22, 2019
  
  a86ea658
21 May, 2019 4 commits
- Add vibrational mode support (#228) · e88f6266
  Gao, Xiang authored May 21, 2019
  
  e88f6266
- Add warning for weight decay (#227) · 4452f68d
  Gao, Xiang authored May 21, 2019
  
  4452f68d
- Fix NeuroChem trainer pretraining criterion, MAE vs MaxAE (#225) · 245614f7
  Gao, Xiang authored May 20, 2019
  
  245614f7
- Use a seperate optimizer to pretrain, and pretrain more (#226) · 4dcd6ab0
  Gao, Xiang authored May 20, 2019
  
  4dcd6ab0
17 May, 2019 1 commit

Add AdamW optimizer, Add docs of nnp training to train a real ANI-1x model,... · 2ad4126f

Gao, Xiang authored May 16, 2019

Add AdamW optimizer, Add docs of nnp training to train a real ANI-1x model, remove h5py and ignite from dependencies, rename MAEMetric -> MaxAEMetric, use torch.utils.tensorboard to replace tensorboardX (#224)

2ad4126f

14 May, 2019 2 commits
- Fix benzene PBC MD test (#219) · 54ab56ee
  Gao, Xiang authored May 14, 2019
  
  54ab56ee
- Add support for weight decay (#223) · 71b9c75f
  Gao, Xiang authored May 14, 2019
  
  71b9c75f
10 May, 2019 2 commits
- Fix order of wrapping and strain (#221) · 4cec6442
  Gao, Xiang authored May 10, 2019
  
  4cec6442
- Add support for analytical hessian and vibrational analysis (#222) · 14d2ef70
  Gao, Xiang authored May 10, 2019
  
  14d2ef70
02 May, 2019 1 commit
- improve analytical stress (#220) · 0f006b3b
  Gao, Xiang authored May 02, 2019
  
  0f006b3b
30 Apr, 2019 1 commit
- Add support for analytical stress (#218) · 32e00bf3
  Gao, Xiang authored Apr 30, 2019
```
* implement stress

* fix

* more

* Add analytical stress support
```
  32e00bf3
24 Apr, 2019 3 commits
- Test AEV PBC by manual mirror (#217) · 19af71ea
  Gao, Xiang authored Apr 24, 2019
  
  19af71ea
- Test on benzene with PBC by repeating box (#216) · 65fb08d9
  Gao, Xiang authored Apr 23, 2019
  
  65fb08d9
- Add Benzene and Tripeptide MD trajectory to unit test (#213) · ba02a674
  Gao, Xiang authored Apr 23, 2019
  
  ba02a674
22 Apr, 2019 4 commits
- Write wrapped position to atoms (#215) · db36c1a0
  Gao, Xiang authored Apr 22, 2019
  
  db36c1a0
- Map atoms to central cell before computing energy (#214) · 3596f612
  Gao, Xiang authored Apr 22, 2019
  
  3596f612
- Fix ase interface on GPU (#212) · 95c3206b
  Gao, Xiang authored Apr 21, 2019
  
  95c3206b
- Change comp6 script a bit (#211) · cbfbab3f
  Gao, Xiang authored Apr 21, 2019
  
  cbfbab3f
11 Apr, 2019 1 commit
- Use the new torch.unique_consecutive to speedup (#209) · 077c12b8
  Gao, Xiang authored Apr 11, 2019
  
  077c12b8
09 Apr, 2019 3 commits
- Tiny improvement (#205) · 276bc75b
  Gao, Xiang authored Apr 09, 2019
  
  276bc75b
- reduce time on neurochem trainer on CI (#208) · a9df4b41
  Gao, Xiang authored Apr 09, 2019
  
  a9df4b41
- Optimize sort and repeat_interleave in triple_by_molecule (#207) · 276a886d
  Gao, Xiang authored Apr 08, 2019
  
  276a886d
08 Apr, 2019 2 commits
- Remove unnecessary molecule index (#206) · bacde2e7
  Gao, Xiang authored Apr 08, 2019
  
  bacde2e7
- Use index_add_ to replace scatter_add (#204) · 1c0f0e76
  Gao, Xiang authored Apr 08, 2019
  
  1c0f0e76
07 Apr, 2019 3 commits
- Added finite differences gradient check for aev_computer. (#200) · bc4ab994
  Kevin Ryan authored Apr 07, 2019
  
  bc4ab994
- benchmark each function (#201) · 6e50a99e
  Gao, Xiang authored Apr 07, 2019
  
  6e50a99e
- Precompute default cells (#202) · 6f2a3d5f
  Gao, Xiang authored Apr 07, 2019
  
  6f2a3d5f
06 Apr, 2019 1 commit
- Completely rewrite AEVComputer (#197) · 35531421
  Gao, Xiang authored Apr 06, 2019
  
  35531421
24 Mar, 2019 1 commit
- Config flake8 and fix may linter errors (#198) · bc5f4312
  Gao, Xiang authored Mar 24, 2019
  
  bc5f4312
23 Mar, 2019 1 commit
- Tools for COMP6 benchmark (#196) · f149f6e1
  Gao, Xiang authored Mar 23, 2019
  
  f149f6e1