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requirements.txt
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# This file was autogenerated by uv via the following command:
# uv pip compile --universal --python 310 requirements.in -o requirements.txt
alembic==1.14.0
# via optuna
appnope==0.1.4 ; sys_platform == 'darwin'
# via ipykernel
asttokens==3.0.0
# via stack-data
attrs==24.2.0
# via
# baybe
# cattrs
autograd==1.7.0
# via
# autograd-gamma
# lifelines
autograd-gamma==0.5.0
# via lifelines
baybe==0.12.2
# via -r requirements.in
botorch==0.12.0
# via baybe
cattrs==24.1.2
# via baybe
certifi==2024.8.30
# via
# pyogrio
# pyproj
# requests
cffi==1.17.1 ; implementation_name == 'pypy'
# via pyzmq
charset-normalizer==3.4.0
# via requests
click==8.1.7
# via dask
cloudpickle==3.1.0
# via dask
colorama==0.4.6 ; sys_platform == 'win32'
# via
# click
# colorlog
# ipython
# tqdm
colorlog==6.9.0
# via optuna
comm==0.2.2
# via ipykernel
contourpy==1.3.1
# via matplotlib
cycler==0.12.1
# via matplotlib
dask==2024.11.1
# via xyzpy
datasketch==1.6.5
# via scikit-fingerprints
debugpy==1.8.12
# via ipykernel
decorator==5.1.1
# via ipython
deprecated==1.2.14
# via
# opentelemetry-api
# opentelemetry-exporter-otlp-proto-grpc
# opentelemetry-exporter-otlp-proto-http
# opentelemetry-semantic-conventions
descriptastorus==2.8.0
# via scikit-fingerprints
e3fp==1.2.6
# via scikit-fingerprints
exceptiongroup==1.2.2
# via
# baybe
# cattrs
# ipython
executing==2.2.0
# via stack-data
filelock==3.16.1
# via
# huggingface-hub
# torch
# triton
fonttools==4.54.1
# via matplotlib
formulaic==1.0.2
# via lifelines
fsspec==2024.10.0
# via
# dask
# huggingface-hub
# torch
funcy==1.18
# via baybe
geopandas==1.0.1
# via -r requirements.in
googleapis-common-protos==1.65.0
# via
# opentelemetry-exporter-otlp-proto-grpc
# opentelemetry-exporter-otlp-proto-http
gpytorch==1.13
# via
# baybe
# botorch
greenlet==3.1.1 ; (python_full_version < '3.13' and platform_machine == 'AMD64') or (python_full_version < '3.13' and platform_machine == 'WIN32') or (python_full_version < '3.13' and platform_machine == 'aarch64') or (python_full_version < '3.13' and platform_machine == 'amd64') or (python_full_version < '3.13' and platform_machine == 'ppc64le') or (python_full_version < '3.13' and platform_machine == 'win32') or (python_full_version < '3.13' and platform_machine == 'x86_64')
# via sqlalchemy
grpcio==1.67.1
# via opentelemetry-exporter-otlp-proto-grpc
h5netcdf==1.4.0
# via xyzpy
h5py==3.12.1
# via
# h5netcdf
# xyzpy
huggingface-hub==0.28.0
# via scikit-fingerprints
idna==3.10
# via requests
importlib-metadata==8.5.0
# via
# dask
# opentelemetry-api
interface-meta==1.3.0
# via formulaic
ipykernel==6.29.5
# via -r requirements.in
ipython==8.32.0
# via ipykernel
jaxtyping==0.2.19
# via
# gpytorch
# linear-operator
jedi==0.19.2
# via ipython
jinja2==3.1.4
# via torch
joblib==1.4.2
# via
# baybe
# scikit-fingerprints
# scikit-learn
# xyzpy
jupyter-client==8.6.3
# via ipykernel
jupyter-core==5.7.2
# via
# ipykernel
# jupyter-client
kiwisolver==1.4.7
# via matplotlib
lifelines==0.30.0
# via ngboost
linear-operator==0.5.3
# via
# botorch
# gpytorch
llvmlite==0.44.0
# via numba
locket==1.0.0
# via partd
mako==1.3.6
# via alembic
markupsafe==3.0.2
# via
# jinja2
# mako
matplotlib==3.9.2
# via
# -r requirements.in
# lifelines
# seaborn
matplotlib-inline==0.1.7
# via
# ipykernel
# ipython
mmh3==5.1.0
# via e3fp
mordredcommunity==2.0.6
# via scikit-fingerprints
mpmath==1.3.0
# via
# botorch
# gpytorch
# linear-operator
# sympy
multipledispatch==1.0.0
# via botorch
nest-asyncio==1.6.0
# via ipykernel
networkx==3.4.2
# via
# mordredcommunity
# torch
ngboost==0.5.1
# via baybe
numba==0.61.0
# via scikit-fingerprints
numpy==1.26.4
# via
# autograd
# baybe
# contourpy
# datasketch
# descriptastorus
# e3fp
# formulaic
# geopandas
# h5py
# jaxtyping
# lifelines
# matplotlib
# mordredcommunity
# ngboost
# numba
# optuna
# pandas
# pyogrio
# pyro-ppl
# rdkit
# scikit-fingerprints
# scikit-learn
# scikit-learn-extra
# scipy
# seaborn
# shapely
# xarray
# xyzpy
nvidia-cublas-cu12==12.4.5.8 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via
# nvidia-cudnn-cu12
# nvidia-cusolver-cu12
# torch
nvidia-cuda-cupti-cu12==12.4.127 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via torch
nvidia-cuda-nvrtc-cu12==12.4.127 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via torch
nvidia-cuda-runtime-cu12==12.4.127 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via torch
nvidia-cudnn-cu12==9.1.0.70 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via torch
nvidia-cufft-cu12==11.2.1.3 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via torch
nvidia-curand-cu12==10.3.5.147 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via torch
nvidia-cusolver-cu12==11.6.1.9 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via torch
nvidia-cusparse-cu12==12.3.1.170 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via
# nvidia-cusolver-cu12
# torch
nvidia-nccl-cu12==2.21.5 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via torch
nvidia-nvjitlink-cu12==12.4.127 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via
# nvidia-cufft-cu12
# nvidia-cusolver-cu12
# nvidia-cusparse-cu12
# torch
nvidia-nvtx-cu12==12.4.127 ; platform_machine == 'x86_64' and sys_platform == 'linux'
# via torch
opentelemetry-api==1.28.1
# via
# opentelemetry-exporter-otlp-proto-grpc
# opentelemetry-exporter-otlp-proto-http
# opentelemetry-propagator-aws-xray
# opentelemetry-sdk
# opentelemetry-semantic-conventions
opentelemetry-exporter-otlp==1.28.1
# via baybe
opentelemetry-exporter-otlp-proto-common==1.28.1
# via
# opentelemetry-exporter-otlp-proto-grpc
# opentelemetry-exporter-otlp-proto-http
opentelemetry-exporter-otlp-proto-grpc==1.28.1
# via opentelemetry-exporter-otlp
opentelemetry-exporter-otlp-proto-http==1.28.1
# via opentelemetry-exporter-otlp
opentelemetry-propagator-aws-xray==1.0.2
# via baybe
opentelemetry-proto==1.28.1
# via
# opentelemetry-exporter-otlp-proto-common
# opentelemetry-exporter-otlp-proto-grpc
# opentelemetry-exporter-otlp-proto-http
opentelemetry-sdk==1.28.1
# via
# baybe
# opentelemetry-exporter-otlp-proto-grpc
# opentelemetry-exporter-otlp-proto-http
# opentelemetry-sdk-extension-aws
opentelemetry-sdk-extension-aws==2.0.2
# via baybe
opentelemetry-semantic-conventions==0.49b1
# via opentelemetry-sdk
opt-einsum==3.4.0
# via pyro-ppl
optuna==4.1.0
# via -r requirements.in
packaging==24.2
# via
# dask
# geopandas
# h5netcdf
# huggingface-hub
# ipykernel
# matplotlib
# mordredcommunity
# optuna
# pyogrio
# setuptools-scm
# xarray
pandas==2.2.2
# via
# -r requirements.in
# baybe
# formulaic
# geopandas
# lifelines
# pandas-flavor
# scikit-fingerprints
# seaborn
# xarray
# xyzpy
pandas-flavor==0.6.0
# via descriptastorus
parso==0.8.4
# via jedi
partd==1.4.2
# via dask
pexpect==4.9.0 ; sys_platform != 'emscripten' and sys_platform != 'win32'
# via ipython
pillow==11.0.0
# via
# matplotlib
# rdkit
platformdirs==4.3.6
# via jupyter-core
prompt-toolkit==3.0.50
# via ipython
protobuf==5.28.3
# via
# googleapis-common-protos
# opentelemetry-proto
psutil==6.1.1
# via ipykernel
ptyprocess==0.7.0 ; sys_platform != 'emscripten' and sys_platform != 'win32'
# via pexpect
pure-eval==0.2.3
# via stack-data
pycparser==2.22 ; implementation_name == 'pypy'
# via cffi
pygments==2.19.1
# via ipython
pyogrio==0.10.0
# via geopandas
pyparsing==3.2.0
# via matplotlib
pyproj==3.7.0
# via geopandas
pyro-api==0.1.2
# via pyro-ppl
pyro-ppl==1.9.1
# via botorch
python-dateutil==2.9.0.post0
# via
# jupyter-client
# matplotlib
# pandas
pytz==2024.2
# via pandas
pywin32==308 ; platform_python_implementation != 'PyPy' and sys_platform == 'win32'
# via jupyter-core
pyyaml==6.0.2
# via
# dask
# huggingface-hub
# optuna
pyzmq==26.2.1
# via
# ipykernel
# jupyter-client
rdkit==2024.3.3
# via
# descriptastorus
# e3fp
# mordredcommunity
# scikit-fingerprints
requests==2.32.3
# via
# huggingface-hub
# opentelemetry-exporter-otlp-proto-http
scikit-fingerprints==1.12.0
# via
# -r requirements.in
# baybe
scikit-learn==1.5.2
# via
# baybe
# gpytorch
# ngboost
# scikit-fingerprints
# scikit-learn-extra
scikit-learn-extra==0.3.0
# via baybe
scipy==1.14.1
# via
# autograd-gamma
# baybe
# botorch
# datasketch
# descriptastorus
# e3fp
# formulaic
# gpytorch
# lifelines
# linear-operator
# ngboost
# scikit-fingerprints
# scikit-learn
# scikit-learn-extra
sdaxen-python-utilities==0.1.5
# via e3fp
seaborn==0.13.2
# via -r requirements.in
setuptools==75.8.0
# via
# setuptools-scm
# torch
setuptools-scm==8.1.0
# via baybe
shapely==2.0.6
# via geopandas
six==1.17.0
# via
# mordredcommunity
# python-dateutil
smart-open==7.1.0
# via e3fp
sqlalchemy==2.0.36
# via
# alembic
# optuna
stack-data==0.6.3
# via ipython
sympy==1.13.1
# via torch
threadpoolctl==3.5.0
# via scikit-learn
tomli==2.1.0 ; python_full_version < '3.11'
# via setuptools-scm
toolz==1.0.0
# via
# dask
# partd
torch==2.5.1
# via
# baybe
# botorch
# linear-operator
# pyro-ppl
tornado==6.4.2
# via
# ipykernel
# jupyter-client
tqdm==4.67.0
# via
# huggingface-hub
# ngboost
# optuna
# pyro-ppl
# scikit-fingerprints
# xyzpy
traitlets==5.14.3
# via
# comm
# ipykernel
# ipython
# jupyter-client
# jupyter-core
# matplotlib-inline
triton==3.1.0 ; python_full_version < '3.13' and platform_machine == 'x86_64' and sys_platform == 'linux'
# via torch
typeguard==4.4.1
# via jaxtyping
typing-extensions==4.12.2
# via
# alembic
# baybe
# botorch
# cattrs
# formulaic
# huggingface-hub
# ipython
# jaxtyping
# opentelemetry-sdk
# sqlalchemy
# torch
# typeguard
tzdata==2024.2
# via pandas
urllib3==2.2.3
# via requests
wcwidth==0.2.13
# via prompt-toolkit
wrapt==1.16.0
# via
# deprecated
# formulaic
# smart-open
xarray==2024.10.0
# via
# pandas-flavor
# xyzpy
xyzpy==1.2.1
# via baybe
zipp==3.21.0
# via importlib-metadata