Commits · 2cc64cb769d628f54de6f858d26545a520a43f5c · OpenDAS / torchani

12 Dec, 2018 1 commit
- Add 3D structures downloaded from NIST to unit test set (#146) · 2cc64cb7
  Gao, Xiang authored Dec 12, 2018
  
  2cc64cb7
06 Oct, 2018 1 commit
- Misc improvements (#117) · 39137175
  Gao, Xiang authored Oct 05, 2018
  
  39137175
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
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
13 Aug, 2018 1 commit
- 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
02 Aug, 2018 1 commit
- remove explicit device and dtype (#44) · d3ae0788
  Gao, Xiang authored Aug 02, 2018
  
  d3ae0788
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
- make aev computer accept species as tensor (#38) · 2cb357bd
  Gao, Xiang authored Jul 31, 2018
  
  2cb357bd
- working ignite and dataloader with simple examples (#21) · b3744935
  Gao, Xiang authored Jul 30, 2018
  
  b3744935
24 Jul, 2018 1 commit
- Delete nn.py and create torchani.models to support rich types of models (#26) · 194e88ff
  Gao, Xiang authored Jul 24, 2018
  
  194e88ff
23 Jul, 2018 1 commit
- add unit test for model ensemble (#14) · f6ef4ebb
  Gao, Xiang authored Jul 23, 2018
  
  f6ef4ebb