Commits · f50cc0b436b7d05c433c65ec243d237d5bc8f6c1 · OpenDAS / torchani

03 Aug, 2018 3 commits
- remove output_length (#54) · f50cc0b4
  Gao, Xiang authored Aug 03, 2018
  
  f50cc0b4
- improve energy shifter (#52) · 73e447f0
  Gao, Xiang authored Aug 03, 2018
  
  73e447f0
- merge Container and BatchModel to provide richer information in output (#50) · 84439caf
  Gao, Xiang authored Aug 03, 2018
  
  84439caf
02 Aug, 2018 3 commits
- add argparser for nnp_training.py (#46) · 1d8bba37
  Gao, Xiang authored Aug 02, 2018
  
  1d8bba37
- add argparse to training-benchmark.py (#45) · 861580e3
  Gao, Xiang authored Aug 02, 2018
  
  861580e3
- remove explicit device and dtype (#44) · d3ae0788
  Gao, Xiang authored Aug 02, 2018
  
  d3ae0788
01 Aug, 2018 1 commit
- use pytorch's CELU to simplify code (#42) · 0e992fe5
  Gao, Xiang authored Aug 01, 2018
  
  0e992fe5
31 Jul, 2018 4 commits
- completely decouple aev computer and neural networks (#40) · e2e740d0
  Gao, Xiang authored Jul 31, 2018
  
  e2e740d0
- remove force from ANIModel (#39) · ee31b752
  Gao, Xiang authored Jul 31, 2018
  
  ee31b752
- add tqdm and tensorboard support on example (#35) · d07bd02c
  Gao, Xiang authored Jul 31, 2018
  
  d07bd02c
- working ignite and dataloader with simple examples (#21) · b3744935
  Gao, Xiang authored Jul 30, 2018
  
  b3744935
22 Jul, 2018 1 commit
- 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