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requirements.txt
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absl-py==1.0.0
aiohttp==3.8.1
aiosignal==1.2.0
antlr4-python3-runtime==4.9.3
ase==3.22.1
asttokens==2.0.5
astunparse==1.6.3
async-timeout==4.0.2
attrs==21.4.0
backcall==0.2.0
cachetools==5.0.0
captum==0.2.0
certifi==2021.10.8
charset-normalizer==2.0.12
cilog==1.2.3
clearml==1.4.1
click==8.1.3
cloudpickle==2.1.0
cycler==0.11.0
decorator==5.1.1
distlib==0.3.4
dive-into-graphs==1.0.0
et-xmlfile==1.1.0
executing==0.8.3
filelock==3.7.0
flatbuffers==2.0
fonttools==4.31.1
frozenlist==1.3.0
fsspec==2022.2.0
furl==2.1.3
future==0.18.2
gast==0.5.3
google-auth==2.6.2
google-auth-oauthlib==0.4.6
google-pasta==0.2.0
grpcio==1.43.0
h5py==3.6.0
hydra-core==1.2.0
idna==3.3
importlib-metadata==4.11.3
importlib-resources==5.4.0
ipython==8.4.0
jedi==0.18.1
Jinja2==3.0.3
joblib==1.1.0
jsonschema==4.4.0
keras==2.8.0
Keras-Preprocessing==1.1.2
kiwisolver==1.4.0
libclang==13.0.0
llvmlite==0.38.1
Markdown==3.3.6
MarkupSafe==2.1.1
matplotlib==3.5.1
matplotlib-inline==0.1.3
mpmath==1.2.1
msgpack==1.0.3
multidict==6.0.2
mypy-extensions==0.4.3
networkx==2.7.1
numba==0.55.2
numpy==1.22.3
nvidia-ml-py3==7.352.0
oauthlib==3.2.0
omegaconf==2.2.2
openpyxl==3.0.10
opt-einsum==3.3.0
orderedmultidict==1.0.1
packaging==21.3
pandas==1.4.1
parso==0.8.3
pathlib2==2.3.7.post1
pexpect==4.8.0
pickle5==0.0.11
pickleshare==0.7.5
Pillow==9.0.1
platformdirs==2.5.2
prompt-toolkit==3.0.30
protobuf==3.19.4
psutil==5.9.0
ptyprocess==0.7.0
pure-eval==0.2.2
pyasn1==0.4.8
pyasn1-modules==0.2.8
pyDeprecate==0.3.1
pyg-nightly==2.0.5.dev20220723
Pygments==2.12.0
PyJWT==2.1.0
pyparsing==3.0.7
pyrsistent==0.18.1
pyscf==1.7.6.post1
python-dateutil==2.8.2
pytorch-lightning==1.6.3
pytz==2022.1
PyYAML==6.0
ray==1.12.1
rdkit-pypi==2021.9.5.1
requests==2.27.1
requests-oauthlib==1.3.1
rsa==4.8
scikit-learn==1.0.2
scipy==1.8.0
shap==0.41.0
six==1.16.0
sklearn==0.0
slicer==0.0.7
stack-data==0.3.0
style==1.1.0
sympy==1.10.1
tabulate==0.8.9
tensorboard==2.8.0
tensorboard-data-server==0.6.1
tensorboard-plugin-wit==1.8.1
tensorboardX==2.5
tensorflow-io-gcs-filesystem==0.24.0
termcolor==1.1.0
tf-estimator-nightly==2.8.0.dev2021122109
threadpoolctl==3.1.0
torch==1.11.0+cu113
torch-cluster==1.6.0
torch-geometric==2.0.4
torch-scatter==2.0.9
torch-sparse==0.6.13
torchaudio==0.11.0
torchmetrics==0.7.2
torchvision==0.12.0
tqdm==4.63.0
traitlets==5.3.0
typed-argument-parser==1.7.2
typing-extensions==4.1.1
typing-inspect==0.7.1
update==0.0.1
urllib3==1.26.9
virtualenv==20.14.1
wcwidth==0.2.5
Werkzeug==2.0.3
wrapt==1.14.0
yarl==1.7.2
zipp==3.7.0