Commits · 5bb6691515e5e56fbe4994b140dd40b73043a33f · OpenDAS / torchani

"examples/vscode:/vscode.git/clone" did not exist on "b089102a8ee42117101a34adc62a0069129262be"

08 Aug, 2018 1 commit
- fix sort_by_species (#57) · 5bb66915
  Gao, Xiang authored Aug 07, 2018
  
  5bb66915
03 Aug, 2018 2 commits
- 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 1 commit
- 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 7 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
- make aev computer accept species as tensor (#38) · 2cb357bd
  Gao, Xiang authored Jul 31, 2018
  
  2cb357bd
- make aev computer take a single tuple as input (#37) · 629bc698
  Gao, Xiang authored Jul 31, 2018
  
  629bc698
- test energy force example (#34) · f6b193bd
  Gao, Xiang authored Jul 30, 2018
  
  f6b193bd
- assert over-fitting in test_ignite (#33) · 45f25ec3
  Gao, Xiang authored Jul 30, 2018
  
  45f25ec3
- working ignite and dataloader with simple examples (#21) · b3744935
  Gao, Xiang authored Jul 30, 2018
  
  b3744935
30 Jul, 2018 3 commits
- add common loss and metrics (#32) · ea718be0
  Gao, Xiang authored Jul 30, 2018
  
  ea718be0
- add DictMetric (#31) · e2bc9f29
  Gao, Xiang authored Jul 30, 2018
  
  e2bc9f29
- allow energy shifter as transformations to dataset (#30) · 10699bf7
  Gao, Xiang authored Jul 30, 2018
  
  10699bf7
29 Jul, 2018 1 commit
- Add ignite API helpers, also temporarily disable JIT and python2 compatibiltiy (#29) · 18e4867d
  Gao, Xiang authored Jul 29, 2018
  
  18e4867d
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 2 commits
- Delete nn.py and create torchani.models to support rich types of models (#26) · 194e88ff
  Gao, Xiang authored Jul 24, 2018
  
  194e88ff
- rewrite dataloader API to improve performance and reduce code complexity (#18) · 327a9b20
  Gao, Xiang authored Jul 24, 2018
  
  327a9b20
23 Jul, 2018 1 commit
- add unit test for model ensemble (#14) · f6ef4ebb
  Gao, Xiang authored Jul 23, 2018
  
  f6ef4ebb
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