Commits · a86ea658697ba28d4d5df9db1eba2b8a404d37e1 · OpenDAS / torchani

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
30 Oct, 2018 1 commit
- Code quality improvements (#137) · 63cae6a0
  Gao, Xiang authored Oct 30, 2018
  
  63cae6a0
06 Sep, 2018 1 commit
- Make Container able to handle aev cache, add benchmark for aev cache (#90) · 51cab350
  Gao, Xiang authored Sep 06, 2018
  
  51cab350
04 Sep, 2018 1 commit
- Support caching AEVs into disk (#88) · bfc04ac8
  Gao, Xiang authored Sep 04, 2018
  
  bfc04ac8
31 Aug, 2018 1 commit
- command line tool to precompute aevs (#83) · 83248cf1
  Gao, Xiang authored Aug 31, 2018
  
  83248cf1
25 Aug, 2018 1 commit
- Docs improvements (#77) · 9cae6d3f
  Gao, Xiang authored Aug 24, 2018
  
  9cae6d3f
23 Aug, 2018 1 commit
- Improve training related API (#76) · 3cced1e6
  Gao, Xiang authored Aug 23, 2018
  
  3cced1e6
22 Aug, 2018 1 commit
- Some API improvements (#73) · ce21d224
  Gao, Xiang authored Aug 21, 2018
  
  ce21d224
21 Aug, 2018 1 commit
- Refactor codes to put neurochem related codes together (#72) · f146feca
  Gao, Xiang authored Aug 21, 2018
  
  f146feca
17 Aug, 2018 1 commit
- Split batch to avoid performance penalty on padding (#66) · 99c2c3dc
  Gao, Xiang authored Aug 17, 2018
  
  99c2c3dc
13 Aug, 2018 2 commits
- fix padding strip when batching (#65) · 22975fa7
  Gao, Xiang authored Aug 13, 2018
  
  22975fa7
- Modify training related APIs to batch the whole data by padding (#63) · 50fb6cdb
  Gao, Xiang authored Aug 13, 2018
  
  50fb6cdb
11 Aug, 2018 1 commit
- Support batching non isomers in models and aev computer (#62) · b7cab4f1
  Gao, Xiang authored Aug 11, 2018
  
  b7cab4f1
03 Aug, 2018 1 commit
- merge Container and BatchModel to provide richer information in output (#50) · 84439caf
  Gao, Xiang authored Aug 03, 2018
  
  84439caf
31 Jul, 2018 1 commit
- working ignite and dataloader with simple examples (#21) · b3744935
  Gao, Xiang authored Jul 30, 2018
  
  b3744935
28 Jul, 2018 1 commit
- helper function to create dataloader, helper module that handle batch (#27) · 965efee2
  Gao, Xiang authored Jul 28, 2018
  
  965efee2
24 Jul, 2018 1 commit
- rewrite dataloader API to improve performance and reduce code complexity (#18) · 327a9b20
  Gao, Xiang authored Jul 24, 2018
  
  327a9b20
22 Jul, 2018 2 commits
- add limited python2 compatibility (#13) · ba3036d1
  Gao, Xiang authored Jul 22, 2018
  
  ba3036d1
- add style check to unit test (#12) · 87c4184a
  Gao, Xiang authored Jul 22, 2018
  
  87c4184a
21 Jul, 2018 1 commit
- rewrite unittests to completely remove dependency on NeuroChem (#2) · 83031ce1
  Gao, Xiang authored Jul 21, 2018
```
rewrite unittests to completely remove dependency on NeuroChem
```
  83031ce1
20 Jul, 2018 1 commit
- torchani 0.1 · 2359a387
  Xiang Gao authored Apr 01, 2018
  
  2359a387