Commits · 6fe30cc908413dc1a4ed4918340f2a3b7af856d2 · OpenDAS / torchani

06 Aug, 2019 1 commit

Port to torch.bool data type where it should be (#278) · 6fe30cc9

Gao, Xiang authored Aug 06, 2019

* Port to torch.bool data type where it should be

* more

* more

* fix snoop

* hopefully fixed

* fix ignite

* remove snoop

* flake8

6fe30cc9

04 Jul, 2019 1 commit
- Scale by sqrt(natoms) instead of natoms (#259) · 48eeb3dc
  Gao, Xiang authored Jul 04, 2019
  
  48eeb3dc
17 Jun, 2019 1 commit
- compute atomic self energies for a given data set prior to training (#255) · e30b98a8
  Farhad Ramezanghorbani authored Jun 17, 2019
```
* using least-squares to compute atomic self energies from the dataset

* self atomic energy calculation in the example training file
```
  e30b98a8
06 Jun, 2019 1 commit
- Updated nnp_training tutorial to be as close to NeuroChem as possible (#245) · e1c78efe
  Farhad Ramezanghorbani authored Jun 06, 2019
  
  e1c78efe
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
- Add example for force training (#233) · c630982f
  Gao, Xiang authored May 25, 2019
  
  c630982f
21 May, 2019 2 commits
- Add warning for weight decay (#227) · 4452f68d
  Gao, Xiang authored May 21, 2019
  
  4452f68d
- Use a seperate optimizer to pretrain, and pretrain more (#226) · 4dcd6ab0
  Gao, Xiang authored May 20, 2019
  
  4dcd6ab0
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

24 Mar, 2019 1 commit
- Config flake8 and fix may linter errors (#198) · bc5f4312
  Gao, Xiang authored Mar 24, 2019
  
  bc5f4312
23 Mar, 2019 1 commit
- Tools for COMP6 benchmark (#196) · f149f6e1
  Gao, Xiang authored Mar 23, 2019
  
  f149f6e1
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
06 Sep, 2018 2 commits
- clean up flatten in tutorials, make neurochem trainer support aev caching (#92) · 83107add
  Gao, Xiang authored Sep 06, 2018
  
  83107add
- 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
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
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
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 1 commit
- log training rmse and best validation rmse · 7f660099
  Gao, Xiang authored Aug 07, 2018
  
  7f660099
03 Aug, 2018 3 commits
- checkpoint if validation gets better result (#55) · 3e296069
  Gao, Xiang authored Aug 03, 2018
  
  3e296069
- 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 argparser for nnp_training.py (#46) · 1d8bba37
  Gao, Xiang authored Aug 02, 2018
  
  1d8bba37
- 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