Commits · 14d2ef7088bfc68c25aa63f598c190c617d7edd5 · OpenDAS / torchani

10 May, 2019 1 commit
- Add support for analytical hessian and vibrational analysis (#222) · 14d2ef70
  Gao, Xiang authored May 10, 2019
  
  14d2ef70
24 Mar, 2019 1 commit
- Config flake8 and fix may linter errors (#198) · bc5f4312
  Gao, Xiang authored Mar 24, 2019
  
  bc5f4312
23 Mar, 2019 2 commits
- Tools for COMP6 benchmark (#196) · f149f6e1
  Gao, Xiang authored Mar 23, 2019
  
  f149f6e1
- Change default dtype of ase to float64 (#191) · 5bac472d
  Gao, Xiang authored Mar 23, 2019
  
  5bac472d
01 Mar, 2019 1 commit
- Python2 Inference Support (#171) · 923c8af4
  Gao, Xiang authored Mar 01, 2019
  
  923c8af4
20 Feb, 2019 1 commit
- Add ANI model zoo (#169) · 1b2faf43
  Gao, Xiang authored Feb 19, 2019
```
* add ANI model zoo

* Update cache_aev.py
```
  1b2faf43
11 Dec, 2018 1 commit
- Use ignite.contrib.handlers.ProgressBar (#151) · f73d8ae1
  Gao, Xiang authored Dec 11, 2018
  
  f73d8ae1
30 Oct, 2018 1 commit
- Set timeout for CI builds, increase print freq for ase example (#138) · d8168e7e
  Gao, Xiang authored Oct 30, 2018
```
Set timeout for CI builds, increase print freq for ase example
```
  d8168e7e
29 Oct, 2018 1 commit
- Add minimization, and choose better parameter for dynamics for the ASE example (#127) · c9fe05f9
  Gao, Xiang authored Oct 29, 2018
  
  c9fe05f9
28 Oct, 2018 1 commit
- ASE examples (#122) · 06cd86db
  Gao, Xiang authored Oct 28, 2018
  
  06cd86db
06 Sep, 2018 3 commits
- clean up flatten in tutorials, make neurochem trainer support aev caching (#92) · 83107add
  Gao, Xiang authored Sep 06, 2018
  
  83107add
- Git rid of multiprocessing (#91) · e69e59a4
  Gao, Xiang authored Sep 06, 2018
  
  e69e59a4
- AEV Cache, part2 (#89) · b546adb8
  Gao, Xiang authored Sep 06, 2018
  
  b546adb8
04 Sep, 2018 1 commit
- Add tutorials (#86) · c059adbf
  Gao, Xiang authored Sep 04, 2018
  
  c059adbf
02 Sep, 2018 1 commit
- Document cache_aev (#84) · af50a84f
  Gao, Xiang authored Sep 02, 2018
  
  af50a84f
31 Aug, 2018 1 commit
- command line tool to precompute aevs (#83) · 83248cf1
  Gao, Xiang authored Aug 31, 2018
  
  83248cf1
30 Aug, 2018 1 commit
- Inference benchmark (#81) · c37e6e1f
  Gao, Xiang authored Aug 30, 2018
  
  c37e6e1f
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 3 commits
- Remove energy shifter's dependency on atomic symbols (#75) · d7ef8182
  Gao, Xiang authored Aug 22, 2018
  
  d7ef8182
- 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
19 Aug, 2018 1 commit
- fix energy force example (#67) · f4c703bb
  Gao, Xiang authored Aug 19, 2018
  
  f4c703bb
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
11 Aug, 2018 1 commit
- Support batching non isomers in models and aev computer (#62) · b7cab4f1
  Gao, Xiang authored Aug 11, 2018
  
  b7cab4f1
08 Aug, 2018 2 commits
- add support for early stopping (#59) · 7606fc3b
  Gao, Xiang authored Aug 08, 2018
  
  7606fc3b
- Rename to better describe what it is (#58) · f93a9ba4
  Gao, Xiang authored Aug 08, 2018
  
  f93a9ba4
07 Aug, 2018 2 commits
- a new example to test neurochem on specified dataset (#56) · e5439f3d
  Gao, Xiang authored Aug 07, 2018
  
  e5439f3d
- log training rmse and best validation rmse · 7f660099
  Gao, Xiang authored Aug 07, 2018
  
  7f660099
03 Aug, 2018 4 commits
- checkpoint if validation gets better result (#55) · 3e296069
  Gao, Xiang authored Aug 03, 2018
  
  3e296069
- remove output_length (#54) · f50cc0b4
  Gao, Xiang authored Aug 03, 2018
  
  f50cc0b4
- 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 3 commits
- add argparser for nnp_training.py (#46) · 1d8bba37
  Gao, Xiang authored Aug 02, 2018
  
  1d8bba37
- 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
01 Aug, 2018 1 commit
- use pytorch's CELU to simplify code (#42) · 0e992fe5
  Gao, Xiang authored Aug 01, 2018
  
  0e992fe5