Commits · 465faa006259d0422e0e6c542da8a5b43d7667d0 · OpenDAS / torchani

22 Sep, 2019 1 commit
- Use a modified Sequential class with type annotation (#308) · 465faa00
  Farhad Ramezanghorbani authored Sep 22, 2019
  
  465faa00
12 Aug, 2019 1 commit
- Discard outlier energy conformers (#287) · b83f824a
  Farhad Ramezanghorbani authored Aug 12, 2019
```
* outlier removal process fixed

* remove outlier energies if exist
```
  b83f824a
07 Aug, 2019 1 commit

Farhad Ramezanghorbani authored Aug 07, 2019

* Update nnp_training to have identical setup to NC

* fix

* add LR decay scheduler for both optimizers

* fix

* update example files

* fix

* fix

f489b091

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

10 Jun, 2019 1 commit
- Force coefficient is better to be 0.1 (#249) · 1c378970
  Gao, Xiang authored Jun 10, 2019
```
Being 1 does not work well
```
  1c378970
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 3 commits
- Reduce time for docs test in CI (#239) · 0ce36d82
  Gao, Xiang authored May 25, 2019
  
  0ce36d82
- Create graph for force in force training (#238) · bade1181
  Gao, Xiang authored May 25, 2019
  
  bade1181
- Add example for force training (#233) · c630982f
  Gao, Xiang authored May 25, 2019
  
  c630982f