Commits · 8bd0cda30a443c94eed82131c8f8bb6c71be8543 · Packages / chemical_checker

24 Oct, 2019 10 commits
- cleared python 3.7 singularity image · 8bd0cda3
  Martino Bertoni authored Oct 24, 2019
  
  8bd0cda3
- Add gpu in autoencoder · a65b6065
  Oriol Guitart authored Oct 24, 2019
  
  a65b6065
- Fix bug in sign3 · 8d8f334a
  Oriol Guitart authored Oct 24, 2019
  
  8d8f334a
- Fix paramters for predict · c0480336
  Oriol Guitart authored Oct 24, 2019
  
  c0480336
- fixed font on py3, removed unused module · 72d60f18
  Martino Bertoni authored Oct 24, 2019
  
  72d60f18
- more tolerant unittest · d3208735
  Martino Bertoni authored Oct 24, 2019
  
  d3208735
- dropping fonts, fixing QED · a2dad1f0
  Martino Bertoni authored Oct 24, 2019
  
  a2dad1f0
- fixing packages · 4ff5d470
  Martino Bertoni authored Oct 24, 2019
  
  4ff5d470
- removing inexisting packages · 83401498
  Martino Bertoni authored Oct 24, 2019
  
  83401498
- lets test centos8 · 2370de71
  Martino Bertoni authored Oct 24, 2019
  
  2370de71
23 Oct, 2019 5 commits
- Ask for more memory (18) · 6b09df68
  Miquel Duran-Frigola authored Oct 23, 2019
  
  6b09df68
- debug iterator · d842b4be
  Miquel Duran-Frigola authored Oct 23, 2019
  
  d842b4be
- restore save data functions · e71701b3
  Miquel Duran-Frigola authored Oct 23, 2019
  
  e71701b3
- Set HPC CPU to at least 8 · c0efd3b2
  Miquel Duran-Frigola authored Oct 23, 2019
  
  c0efd3b2
- New metaprediction · eee8af9e
  Miquel Duran-Frigola authored Oct 23, 2019
  
  eee8af9e
22 Oct, 2019 8 commits
- Calibrated metaprediction · d545b938
  Miquel Duran-Frigola authored Oct 22, 2019
  
  d545b938
- Cleaned base class · 42f1c128
  Miquel Duran-Frigola authored Oct 22, 2019
  
  42f1c128
- added sign3 paper fig1 panels · 5a8244c6
  Martino Bertoni authored Oct 22, 2019
  
  5a8244c6
- added function to stack signatures vertically, added option to aggregate... · 509741cc
  Martino Bertoni authored Oct 22, 2019
```
added function to stack signatures vertically, added option to aggregate datasets when stacking horizontally
```
  509741cc
- fixed issue with batch_size limiting the numeber of components · a7235d17
  Martino Bertoni authored Oct 22, 2019
  
  a7235d17
- hpc works · 4d75b065
  Miquel Duran-Frigola authored Oct 22, 2019
  
  4d75b065
- edited default model · b31b1f81
  Miquel Duran-Frigola authored Oct 22, 2019
  
  b31b1f81
- hpc and more · fa91616a
  Miquel Duran-Frigola authored Oct 22, 2019
  
  fa91616a
21 Oct, 2019 6 commits
- Create a single classifier plotting class · ac177a7c
  Miquel Duran-Frigola authored Oct 21, 2019
  
  ac177a7c
- Refactor plotting functions. Doing a class · f986bd30
  Miquel Duran-Frigola authored Oct 21, 2019
  
  f986bd30
- Comments put in old · 83185a70
  Miquel Duran-Frigola authored Oct 21, 2019
  
  83185a70
- Remove comments · 784ca3ef
  Miquel Duran-Frigola authored Oct 21, 2019
  
  784ca3ef
- Remove useless classes · 48b75aac
  Miquel Duran-Frigola authored Oct 21, 2019
  
  48b75aac
- Validations as dictionary, for portability · f16cb230
  Miquel Duran-Frigola authored Oct 21, 2019
  
  f16cb230
20 Oct, 2019 2 commits
- validation for ensemble fixed · c2aeecd6
  Miquel Duran-Frigola authored Oct 20, 2019
  
  c2aeecd6
- validation metrics · 363de79f
  Miquel Duran-Frigola authored Oct 20, 2019
  
  363de79f
19 Oct, 2019 4 commits
- reindex for crossvalidation · 80da1b6e
  Miquel Duran-Frigola authored Oct 19, 2019
  
  80da1b6e
- Validation performances, work in progress · 1bd7788e
  Miquel Duran-Frigola authored Oct 19, 2019
  
  1bd7788e
- Validation class, stacking to be done · b79a80f8
  Miquel Duran-Frigola authored Oct 19, 2019
  
  b79a80f8
- model validation class · a3dc953a
  Miquel Duran-Frigola authored Oct 19, 2019
  
  a3dc953a
18 Oct, 2019 1 commit
- Ensemble predictor and data slicing · 9e4820c4
  Miquel Duran-Frigola authored Oct 18, 2019
  
  9e4820c4
17 Oct, 2019 2 commits
- Working again with signaturizers, so that the validations are more efficient · d89dc789
  Miquel Duran-Frigola authored Oct 17, 2019
  
  d89dc789
- Input output improvements to select by index. Select by inchikey is still missing. · c82ba5d8
  Miquel Duran-Frigola authored Oct 17, 2019
  
  c82ba5d8
16 Oct, 2019 2 commits
- debugging conformity · 94e06b63
  Miquel Duran-Frigola authored Oct 16, 2019
  
  94e06b63
- Create a ml.py script containing final targetmate models. · 7a93af28
  Miquel Duran-Frigola authored Oct 16, 2019
  
  7a93af28