Commits · a41cc8b71cec5ff13dae84da16e02ef151c2e346 · OpenDAS / torchani

01 Aug, 2019 1 commit
- Replace BatchedANIDataset (#272) · a41cc8b7
  Ignacio Pickering authored Aug 01, 2019
  
  a41cc8b7
14 Jun, 2019 1 commit
- Reformat the BuiltinModels and Builtins API to make them simpler and clearer (#252) · cecaf992
  Ignacio Pickering authored Jun 14, 2019
  
  cecaf992
07 Apr, 2019 1 commit
- benchmark each function (#201) · 6e50a99e
  Gao, Xiang authored Apr 07, 2019
  
  6e50a99e
07 Mar, 2019 1 commit
- JIT more (#180) · 55419dfa
  Gao, Xiang authored Mar 06, 2019
  
  55419dfa
04 Mar, 2019 2 commits
- Move more computation ouside AEVComputer (#179) · e0411f49
  Gao, Xiang authored Mar 04, 2019
  
  e0411f49
- Enable jit on some functions (#178) · 65bcbb45
  Gao, Xiang authored Mar 04, 2019
  
  65bcbb45
04 Sep, 2018 1 commit
- Add tutorials (#86) · c059adbf
  Gao, Xiang authored Sep 04, 2018
  
  c059adbf
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 2 commits
- simplify handling of species to avoid unnecessary arguments (#74) · eb090700
  Gao, Xiang authored Aug 22, 2018
  
  eb090700
- 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
- preprocess data on CPU to save cuda memory (#64) · 7c9402d0
  Gao, Xiang authored Aug 13, 2018
  
  7c9402d0
- Modify training related APIs to batch the whole data by padding (#63) · 50fb6cdb
  Gao, Xiang authored Aug 13, 2018
  
  50fb6cdb
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 2 commits
- 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
31 Jul, 2018 3 commits
- completely decouple aev computer and neural networks (#40) · e2e740d0
  Gao, Xiang authored Jul 31, 2018
  
  e2e740d0
- 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
20 Jul, 2018 1 commit
- torchani 0.1 · 2359a387
  Xiang Gao authored Apr 01, 2018
  
  2359a387