Loading .gitignore +6 −0 Original line number Diff line number Diff line Loading @@ -23,6 +23,8 @@ var/ *.egg-info/ .installed.cfg *.egg AUTHORS ChangeLog # PyInstaller # Usually these files are written by a python script from a template Loading Loading @@ -57,3 +59,7 @@ docs/_build/ # PyBuilder target/ # IDE files .idea *.iml contrib/atomicconv/acnn/refined/.gitignore 0 → 100644 +2 −0 Original line number Diff line number Diff line acnn_refined.tar.gz datasets contrib/atomicconv/splits/.gitignore 0 → 100644 +3 −0 Original line number Diff line number Diff line test train v2015 devtools/jenkins/desired_results.csv +1 −1 Original line number Diff line number Diff line Loading @@ -38,7 +38,7 @@ Index splitting,hiv,graph convolution,0.876,0.779 Random splitting,tox21,logistic regression,0.902,0.715 Random splitting,tox21,Random Forest,0.999,0.764 Random splitting,tox21,IRV,0.808,0.767 Random splitting,tox21,Multitask network,0.844,0.795 Random splitting,tox21,Multitask network,0.844,0.777 Random splitting,tox21,robust MT-NN,0.855,0.773 Random splitting,tox21,graph convolution,0.865,0.827 Random splitting,muv,logistic regression,0.957,0.719 Loading devtools/jenkins/test_notebooks.sh +4 −1 Original line number Diff line number Diff line Loading @@ -12,9 +12,12 @@ conda install -y ipykernel conda install -y matplotlib yes | pip install nglview conda install -y ipywidgets conda install -y zlib conda install -y cmake yes | pip install gym[atari] cd examples/notebooks nosetests --with-timer tests.py --with-xunit --xunit-file=notebook_tests.xml|| true source deactivate conda remove --name $envname --all # conda remove --name $envname --all Loading
.gitignore +6 −0 Original line number Diff line number Diff line Loading @@ -23,6 +23,8 @@ var/ *.egg-info/ .installed.cfg *.egg AUTHORS ChangeLog # PyInstaller # Usually these files are written by a python script from a template Loading Loading @@ -57,3 +59,7 @@ docs/_build/ # PyBuilder target/ # IDE files .idea *.iml
contrib/atomicconv/acnn/refined/.gitignore 0 → 100644 +2 −0 Original line number Diff line number Diff line acnn_refined.tar.gz datasets
contrib/atomicconv/splits/.gitignore 0 → 100644 +3 −0 Original line number Diff line number Diff line test train v2015
devtools/jenkins/desired_results.csv +1 −1 Original line number Diff line number Diff line Loading @@ -38,7 +38,7 @@ Index splitting,hiv,graph convolution,0.876,0.779 Random splitting,tox21,logistic regression,0.902,0.715 Random splitting,tox21,Random Forest,0.999,0.764 Random splitting,tox21,IRV,0.808,0.767 Random splitting,tox21,Multitask network,0.844,0.795 Random splitting,tox21,Multitask network,0.844,0.777 Random splitting,tox21,robust MT-NN,0.855,0.773 Random splitting,tox21,graph convolution,0.865,0.827 Random splitting,muv,logistic regression,0.957,0.719 Loading
devtools/jenkins/test_notebooks.sh +4 −1 Original line number Diff line number Diff line Loading @@ -12,9 +12,12 @@ conda install -y ipykernel conda install -y matplotlib yes | pip install nglview conda install -y ipywidgets conda install -y zlib conda install -y cmake yes | pip install gym[atari] cd examples/notebooks nosetests --with-timer tests.py --with-xunit --xunit-file=notebook_tests.xml|| true source deactivate conda remove --name $envname --all # conda remove --name $envname --all
