Commits · 124f239e93152b03eeb2d198fe1ded6ae004bd63 · OpenDAS / torchani

06 Nov, 2019 1 commit
- Remove AEV cacher (#361) · 86500df0
  Gao, Xiang authored Nov 05, 2019
```
* Remove AEV cacher

* more

* more

* more

* flake8

* further cleanup
```
  86500df0
05 Nov, 2019 1 commit
- Removing ignite (#354) · 123e4760
  Gao, Xiang authored Nov 05, 2019
```
* Remove ignite

* remove neurochem-test

* remove cache-aev
```
  123e4760
22 Aug, 2019 1 commit
- Add split to new dataset API (#299) · 9639d716
  Richard Xue authored Aug 21, 2019
```
* split

* clean

* docs

* docs

* Update new.py
```
  9639d716
20 Aug, 2019 1 commit
- New dataset API, cached dataset and shuffled dataset (#284) · b9e2c259
  Richard Xue authored Aug 20, 2019
  
  b9e2c259
31 Jul, 2019 1 commit
- Small doc fixes (#270) · ac736c33
  Ignacio Pickering authored Jul 31, 2019
  
  ac736c33
26 May, 2019 1 commit
- Refactor BatchedANIDataset and create API for splittting datasets (#237) · 14a62dc4
  Gao, Xiang authored May 25, 2019
  
  14a62dc4
25 May, 2019 1 commit
- Modify dataset API to allow atomic properties (#231) · 2ec2fb6d
  Gao, Xiang authored May 24, 2019
  
  2ec2fb6d
17 May, 2019 1 commit

Add AdamW optimizer, Add docs of nnp training to train a real ANI-1x model,... · 2ad4126f

Gao, Xiang authored May 16, 2019

Add AdamW optimizer, Add docs of nnp training to train a real ANI-1x model, remove h5py and ignite from dependencies, rename MAEMetric -> MaxAEMetric, use torch.utils.tensorboard to replace tensorboardX (#224)

2ad4126f

10 May, 2019 1 commit
- Add support for analytical hessian and vibrational analysis (#222) · 14d2ef70
  Gao, Xiang authored May 10, 2019
  
  14d2ef70
06 Apr, 2019 1 commit
- Completely rewrite AEVComputer (#197) · 35531421
  Gao, Xiang authored Apr 06, 2019
  
  35531421
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
02 Jan, 2019 1 commit
- Fix docs about installation (#163) · 36672712
  Gao, Xiang authored Jan 02, 2019
  
  36672712
27 Oct, 2018 2 commits
- ASE calculator (#121) · f9db30c3
  Gao, Xiang authored Oct 27, 2018
  
  f9db30c3
- ASE neighborlist computer (#120) · 84fc8d80
  Gao, Xiang authored Oct 26, 2018
  
  84fc8d80
06 Sep, 2018 2 commits
- Make Container able to handle aev cache, add benchmark for aev cache (#90) · 51cab350
  Gao, Xiang authored Sep 06, 2018
  
  51cab350
- 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
- Allow running NeuroChem trainer by `python -m torchani.neurochem.trainer` (#82) · a9a792a2
  Gao, Xiang authored Aug 30, 2018
  
  a9a792a2
26 Aug, 2018 1 commit
- NeuroChem trainer loader (#78) · 81c163e7
  Gao, Xiang authored Aug 26, 2018
  
  81c163e7
25 Aug, 2018 1 commit
- Docs improvements (#77) · 9cae6d3f
  Gao, Xiang authored Aug 24, 2018
  
  9cae6d3f