Commits · b7cab4f1475026897d42c5974e0f749a7791aaf6 · OpenDAS / torchani · GitLab

11 Aug, 2018 1 commit
- Support batching non isomers in models and aev computer (#62) · b7cab4f1
  Gao, Xiang authored Aug 11, 2018
  
  b7cab4f1
10 Aug, 2018 1 commit
- add TransformedLoss to allow adding non-linearity to computed loss (#61) · b63f6e40
  Gao, Xiang authored Aug 10, 2018
  
  b63f6e40
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
31 Jul, 2018 5 commits
- completely decouple aev computer and neural networks (#40) · e2e740d0
  Gao, Xiang authored Jul 31, 2018
  
  e2e740d0
- make aev computer accept species as tensor (#38) · 2cb357bd
  Gao, Xiang authored Jul 31, 2018
  
  2cb357bd
- 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