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
21 Sep, 2018 1 commit
- Allow neurochem-test.py to compare with TorchANI checkpoint file (#97) · 8203102c
  Gao, Xiang authored Sep 20, 2018
  
  8203102c
04 Sep, 2018 1 commit
- Add tutorials (#86) · c059adbf
  Gao, Xiang authored Sep 04, 2018
  
  c059adbf
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
23 Aug, 2018 1 commit
- Improve training related API (#76) · 3cced1e6
  Gao, Xiang authored Aug 23, 2018
  
  3cced1e6
22 Aug, 2018 2 commits
- Remove energy shifter's dependency on atomic symbols (#75) · d7ef8182
  Gao, Xiang authored Aug 22, 2018
  
  d7ef8182
- 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
07 Aug, 2018 1 commit
- a new example to test neurochem on specified dataset (#56) · e5439f3d
  Gao, Xiang authored Aug 07, 2018
  
  e5439f3d