diff --git a/.github/workflows/run_continuous_integration.yml b/.github/workflows/run_continuous_integration.yml
index 76314b3..17bf062 100644
--- a/.github/workflows/run_continuous_integration.yml
+++ b/.github/workflows/run_continuous_integration.yml
@@ -1,29 +1,59 @@
-name: Run tests on GenerativeProteomics and tests
+name: CI - Run Tests
on:
push:
+ branches: [main, master, develop]
paths:
- - 'GenerativeProteomics/**'
+ - 'gainpro/**'
- 'tests/**'
+ - 'requirements.txt'
+ - 'pyproject.toml'
+ pull_request:
+ branches: [main, master, develop]
+ paths:
+ - 'gainpro/**'
+ - 'tests/**'
+ - 'requirements.txt'
+ - 'pyproject.toml'
jobs:
- run-tests:
+ test:
runs-on: ubuntu-latest
+ strategy:
+ matrix:
+ python-version: ['3.10', '3.11']
steps:
- - name: Checkout repo
+ - name: Checkout repository
uses: actions/checkout@v4
- - name: Set up Python
+ - name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v5
with:
- python-version: '3.11'
+ python-version: ${{ matrix.python-version }}
+
+ - name: Cache pip dependencies
+ uses: actions/cache@v4
+ with:
+ path: ~/.cache/pip
+ key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }}
+ restore-keys: |
+ ${{ runner.os }}-pip-
- name: Install dependencies
run: |
+ python -m pip install --upgrade pip
pip install -r requirements.txt
+ # Ensure numpy < 2 for PyTorch compatibility
+ pip install "numpy<2"
+ # Install package in editable mode for import tests
+ pip install -e .
- name: Run tests
run: |
- python -m unittest discover
- working-directory: ./tests
+ python -m unittest discover -v
+ working-directory: ./tests
+
+ - name: Test package import
+ run: |
+ python -c "from gainpro import Data, Params, Network, Metrics; print('Package imports successful!')"
diff --git a/.github/workflows/run_tests.yml b/.github/workflows/run_tests.yml
index 019300f..34cff75 100644
--- a/.github/workflows/run_tests.yml
+++ b/.github/workflows/run_tests.yml
@@ -1,29 +1,50 @@
-name: Run Tests on Schedule
-
+name: Scheduled Tests
on:
schedule:
- - cron: '0 0 */1 * *'
- workflow_dispatch:
+ # Run daily at midnight UTC
+ - cron: '0 0 * * *'
+ workflow_dispatch:
+ # Allow manual triggering
jobs:
test:
- runs-on: ubuntu-latest
+ runs-on: ubuntu-latest
+ strategy:
+ matrix:
+ python-version: ['3.10', '3.11']
steps:
- - name: Checkout the code from the repository
- uses: actions/checkout@v2
+ - name: Checkout repository
+ uses: actions/checkout@v4
+
+ - name: Set up Python ${{ matrix.python-version }}
+ uses: actions/setup-python@v5
+ with:
+ python-version: ${{ matrix.python-version }}
- - name: Set up Python
- uses: actions/setup-python@v2
+ - name: Cache pip dependencies
+ uses: actions/cache@v4
with:
- python-version: '3.11'
+ path: ~/.cache/pip
+ key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }}
+ restore-keys: |
+ ${{ runner.os }}-pip-
- name: Install dependencies
run: |
- pip install -r requirements.txt
+ python -m pip install --upgrade pip
+ pip install -r requirements.txt
+ # Ensure numpy < 2 for PyTorch compatibility
+ pip install "numpy<2"
+ # Install package in editable mode for import tests
+ pip install -e .
- name: Run tests
run: |
- python -m unittest discover
- working-directory: ./tests
+ python -m unittest discover -v
+ working-directory: ./tests
+
+ - name: Test package import
+ run: |
+ python -c "from gainpro import Data, Params, Network, Metrics; print('Package imports successful!')"
diff --git a/.gitignore b/.gitignore
index 0a20f34..7444eb3 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,3 +1,11 @@
+# =============================================================================
+# GenerativeProteomics .gitignore
+# =============================================================================
+
+# =============================================================================
+# Python
+# =============================================================================
+
# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
@@ -27,8 +35,6 @@ share/python-wheels/
MANIFEST
# PyInstaller
-# Usually these files are written by a python script from a template
-# before PyInstaller builds the exe, so as to inject date/other infos into it.
*.manifest
*.spec
@@ -55,19 +61,6 @@ cover/
*.mo
*.pot
-# Django stuff:
-*.log
-local_settings.py
-db.sqlite3
-db.sqlite3-journal
-
-# Flask stuff:
-instance/
-.webassets-cache
-
-# Scrapy stuff:
-.scrapy
-
# Sphinx documentation
docs/_build/
@@ -76,49 +69,12 @@ docs/_build/
target/
# Jupyter Notebook
-.ipynb_checkpoints
+.ipynb_checkpoints/
# IPython
profile_default/
ipython_config.py
-# pyenv
-# For a library or package, you might want to ignore these files since the code is
-# intended to run in multiple environments; otherwise, check them in:
-# .python-version
-
-# pipenv
-# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
-# However, in case of collaboration, if having platform-specific dependencies or dependencies
-# having no cross-platform support, pipenv may install dependencies that don't work, or not
-# install all needed dependencies.
-#Pipfile.lock
-
-# poetry
-# Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
-# This is especially recommended for binary packages to ensure reproducibility, and is more
-# commonly ignored for libraries.
-# https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
-#poetry.lock
-
-# pdm
-# Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
-#pdm.lock
-# pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
-# in version control.
-# https://pdm.fming.dev/#use-with-ide
-.pdm.toml
-
-# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
-__pypackages__/
-
-# Celery stuff
-celerybeat-schedule
-celerybeat.pid
-
-# SageMath parsed files
-*.sage.py
-
# Environments
.env
.venv
@@ -128,16 +84,6 @@ ENV/
env.bak/
venv.bak/
-# Spyder project settings
-.spyderproject
-.spyproject
-
-# Rope project settings
-.ropeproject
-
-# mkdocs documentation
-/site
-
# mypy
.mypy_cache/
.dmypy.json
@@ -152,33913 +98,171 @@ dmypy.json
# Cython debug symbols
cython_debug/
-# PyCharm
-# JetBrains specific template is maintained in a separate JetBrains.gitignore that can
-# be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
-# and can be added to the global gitignore or merged into this file. For a more nuclear
-# option (not recommended) you can uncomment the following to ignore the entire idea folder.
-#.idea/
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-credit/results/ram_percentage_20_21600_47.csv
-credit/results/ram_percentage_20_21600_48.csv
-credit/results/ram_percentage_20_21600_49.csv
-credit/results/ram_percentage_20_24000_0.csv
-credit/results/ram_percentage_20_24000_1.csv
-credit/results/ram_percentage_20_24000_2.csv
-credit/results/ram_percentage_20_24000_3.csv
-credit/results/ram_percentage_20_24000_4.csv
-credit/results/ram_percentage_20_24000_5.csv
-credit/results/ram_percentage_20_24000_6.csv
-credit/results/ram_percentage_20_24000_7.csv
-credit/results/ram_percentage_20_24000_8.csv
-credit/results/ram_percentage_20_24000_9.csv
-credit/results/ram_percentage_20_24000_10.csv
-credit/results/ram_percentage_20_24000_11.csv
-credit/results/ram_percentage_20_24000_12.csv
-credit/results/ram_percentage_20_24000_13.csv
-credit/results/ram_percentage_20_24000_14.csv
-credit/results/ram_percentage_20_24000_15.csv
-credit/results/ram_percentage_20_24000_16.csv
-credit/results/ram_percentage_20_24000_17.csv
-credit/results/ram_percentage_20_24000_18.csv
-credit/results/ram_percentage_20_24000_19.csv
-credit/results/ram_percentage_20_24000_20.csv
-credit/results/ram_percentage_20_24000_21.csv
-credit/results/ram_percentage_20_24000_22.csv
-credit/results/ram_percentage_20_24000_23.csv
-credit/results/ram_percentage_20_24000_24.csv
-credit/results/ram_percentage_20_24000_25.csv
-credit/results/ram_percentage_20_24000_26.csv
-credit/results/ram_percentage_20_24000_27.csv
-credit/results/ram_percentage_20_24000_28.csv
-credit/results/ram_percentage_20_24000_29.csv
-credit/results/ram_percentage_20_24000_30.csv
-credit/results/ram_percentage_20_24000_31.csv
-credit/results/ram_percentage_20_24000_32.csv
-credit/results/ram_percentage_20_24000_33.csv
-credit/results/ram_percentage_20_24000_34.csv
-credit/results/ram_percentage_20_24000_35.csv
-credit/results/ram_percentage_20_24000_36.csv
-credit/results/ram_percentage_20_24000_37.csv
-credit/results/ram_percentage_20_24000_38.csv
-credit/results/ram_percentage_20_24000_39.csv
-credit/results/ram_percentage_20_24000_40.csv
-credit/results/ram_percentage_20_24000_41.csv
-credit/results/ram_percentage_20_24000_42.csv
-credit/results/ram_percentage_20_24000_43.csv
-credit/results/ram_percentage_20_24000_44.csv
-credit/results/ram_percentage_20_24000_45.csv
-credit/results/ram_percentage_20_24000_46.csv
-credit/results/ram_percentage_20_24000_47.csv
-credit/results/ram_percentage_20_24000_48.csv
-credit/results/ram_percentage_20_24000_49.csv
-credit/results/run_time_20_2400.csv
-credit/results/run_time_20_3600.csv
-credit/results/run_time_20_4800.csv
-credit/results/run_time_20_6000.csv
-credit/results/run_time_20_7200.csv
-credit/results/run_time_20_8400.csv
-credit/results/run_time_20_9600.csv
-credit/results/run_time_20_10800.csv
-credit/results/run_time_20_12000.csv
-credit/results/run_time_20_14400.csv
-credit/results/run_time_20_15000.csv
-credit/results/run_time_20_16800.csv
-credit/results/run_time_20_18000.csv
-credit/results/run_time_20_19200.csv
-credit/results/run_time_20_21000.csv
-credit/results/run_time_20_21600.csv
-credit/results/run_time_20_24000.csv
-credit/results/test_20_0.csv
-credit/results/total_run_time_20_2400.csv
-credit/results/total_run_time_20_3600.csv
-credit/results/total_run_time_20_4800.csv
-credit/results/total_run_time_20_6000.csv
-credit/results/total_run_time_20_7200.csv
-credit/results/total_run_time_20_8400.csv
-credit/results/total_run_time_20_9600.csv
-credit/results/total_run_time_20_10800.csv
-credit/results/total_run_time_20_12000.csv
-credit/results/total_run_time_20_14400.csv
-credit/results/total_run_time_20_15000.csv
-credit/results/total_run_time_20_16800.csv
-credit/results/total_run_time_20_18000.csv
-credit/results/total_run_time_20_19200.csv
-credit/results/total_run_time_20_21000.csv
-credit/results/total_run_time_20_21600.csv
-credit/results/total_run_time_20_24000.csv
+# =============================================================================
+# IDEs and Editors
+# =============================================================================
+
+# PyCharm / JetBrains
+.idea/
+*.iml
+*.ipr
+*.iws
+
+# VS Code
+.vscode/
+*.code-workspace
+
+# Cursor
+.cursor/
+
+# Spyder
+.spyderproject
+.spyproject
+
+# Rope
+.ropeproject/
+
+# Vim
+*.swp
+*.swo
+*~
+
+# Emacs
+*~
+\#*\#
+/.emacs.desktop
+/.emacs.desktop.lock
+*.elc
+
+# =============================================================================
+# OS Generated Files
+# =============================================================================
+
+# macOS
+.DS_Store
+.AppleDouble
+.LSOverride
+._*
+.Spotlight-V100
+.Trashes
+
+# Windows
+Thumbs.db
+ehthumbs.db
+Desktop.ini
+$RECYCLE.BIN/
+*.lnk
+
+# Linux
+*~
+
+# =============================================================================
+# Project-Specific: Generated Results & Outputs
+# =============================================================================
+
+# Results directories (generated during training/testing)
+**/results/
+results/
+reports/
+
+# Model checkpoints and saved models
+checkpoints/
+*.pt
+*.pth
+*.ckpt
+*.h5
+*.hdf5
+*.pkl
+*.pickle
+
+# Profiling results
+*.prof
+results.prof
+
+# Generated CSV outputs (imputed data, metrics, etc.)
+**/imputed*.csv
+**/test_imputed*.csv
+**/lossD*.csv
+**/lossG*.csv
+**/lossMSE*.csv
+**/cpu*.csv
+**/ram*.csv
+**/ram_percentage*.csv
+**/run_time*.csv
+**/total_run_time*.csv
+x_reconstructed.csv
+x_domain.csv
+
+# Generated images
+**/imgs/
+*.png
+!docs/**/*.png
+
+# =============================================================================
+# Test-Generated Files
+# =============================================================================
+
+# Files generated by running tests (dot-prefixed metrics files)
+tests/.cpu.csv
+tests/.ram.csv
+tests/.ram_percentage.csv
+tests/.imputed.csv
+tests/.test_imputed.csv
+tests/.lossD.csv
+tests/.lossG.csv
+tests/.lossMSE_train.csv
+tests/.lossMSE_test.csv
+
+# Test output files (generated during test runs)
+tests/hint_matrix.csv
+tests/reference_generated.csv
+
+# HuggingFace models downloaded during tests
+tests/GAIN_DANN_model/
+tests/models--*/
+
+# =============================================================================
+# Project-Specific: Downloaded Models & Data
+# =============================================================================
+
+# HuggingFace downloaded models
+GAIN_DANN_model/
+
+# Large datasets (keep only sample/test data in repo)
+*.parquet
+*.h5ad
+
+# =============================================================================
+# Project-Specific: Legacy/Old Directories
+# =============================================================================
+
+# Old project directories that may contain generated files
+GAIN/
+credit/
+ProtoGain/
+
+# =============================================================================
+# Databases
+# =============================================================================
+
+*.db
+*.sqlite
+*.sqlite3
+
+# =============================================================================
+# Logs
+# =============================================================================
+
+*.log
+logs/
+
+# =============================================================================
+# Secrets & Credentials
+# =============================================================================
+
+.env
+.env.*
+*.pem
+*.key
+secrets.json
+credentials.json
diff --git a/GenerativeProteomics/breast/breast.csv b/Datasets/breast/breast.csv
similarity index 100%
rename from GenerativeProteomics/breast/breast.csv
rename to Datasets/breast/breast.csv
diff --git a/GenerativeProteomics/breast/breastMissing_20.csv b/Datasets/breast/breastMissing_20.csv
similarity index 100%
rename from GenerativeProteomics/breast/breastMissing_20.csv
rename to Datasets/breast/breastMissing_20.csv
diff --git a/GenerativeProteomics/breast/parameters.json b/Datasets/breast/parameters.json
similarity index 63%
rename from GenerativeProteomics/breast/parameters.json
rename to Datasets/breast/parameters.json
index f9ef5a7..51c21ae 100644
--- a/GenerativeProteomics/breast/parameters.json
+++ b/Datasets/breast/parameters.json
@@ -1,8 +1,8 @@
{
- "input": "./breast/breastMissing_20.csv",
+ "input": "./datasets/breast/breastMissing_20.csv",
"output": "breastImputed_20",
- "ref": "./breast/breast.csv",
- "output_folder": "./breast/results/",
+ "ref": "./datasets/breast/breast.csv",
+ "output_folder": "./results/",
"num_iterations": 2001,
"batch_size": 128,
"alpha": 10,
@@ -12,5 +12,4 @@
"lr_G": 0.001,
"override": 1,
"output_all": 1
-
-}
\ No newline at end of file
+}
diff --git a/GenerativeProteomics/breast/parameters_noref.json b/Datasets/breast/parameters_noref.json
similarity index 62%
rename from GenerativeProteomics/breast/parameters_noref.json
rename to Datasets/breast/parameters_noref.json
index 58d7555..9839571 100644
--- a/GenerativeProteomics/breast/parameters_noref.json
+++ b/Datasets/breast/parameters_noref.json
@@ -1,17 +1,14 @@
{
- "input": "./breast/breastMissing_20.csv",
+ "input": "./datasets/breast/breastMissing_20.csv",
"output": "breastImputed_20",
"ref": null,
- "output_folder": "./breast/results/",
+ "output_folder": "./results/",
"num_iterations": 2000,
"batch_size": 128,
"alpha": 10,
"miss_rate": 0.2,
"hint_rate": 0.9,
- "train_ratio": 0.8,
"lr_D": 0.001,
"lr_G": 0.001,
- "num_runs": 50,
"override": 1
-
-}
\ No newline at end of file
+}
diff --git a/GenerativeProteomics/README.md b/GenerativeProteomics/README.md
deleted file mode 100644
index 56caec1..0000000
--- a/GenerativeProteomics/README.md
+++ /dev/null
@@ -1,7 +0,0 @@
-# DANN & GAIN Hybrid
-
-How to use?
-
-To prepare the HeLa for the **DANN&GAIN** hybrid it is needed to run the `hela_dann.ipynb` notebook first and just alter the directory of the HeLa dataset on the third cell of the notebook.
-
-test to see CI
diff --git a/GenerativeProteomics/__init__.py b/GenerativeProteomics/__init__.py
deleted file mode 100644
index 8b13789..0000000
--- a/GenerativeProteomics/__init__.py
+++ /dev/null
@@ -1 +0,0 @@
-
diff --git a/GenerativeProteomics/gaindann.py b/GenerativeProteomics/gaindann.py
deleted file mode 100644
index 2512a64..0000000
--- a/GenerativeProteomics/gaindann.py
+++ /dev/null
@@ -1,290 +0,0 @@
-import json
-import torch
-import pandas as pd
-import numpy as np
-from datetime import datetime
-
-import seaborn as sns
-import matplotlib.pyplot as plt
-import umap.umap_ as umap
-
-# model
-from gaindannmodel import GAIN_DANN
-from hypers import Params
-from output import Metrics
-from paramsgaindann import ParamsGainDann
-from data_utils import Data
-from train import GainDannTrain
-from dann_utils import inverse_transform_output
-
-# post analysis
-# from umap_analysis import umap_analysis
-# from pca_analysis import pca_analysis
-from correlation import correlation_measured_predicted
-
-import logging
-import argparse
-import inquirer
-import os
-
-logging.basicConfig(level=logging.INFO)
-logger = logging.getLogger(__name__)
-
-
-def list_checkpoints():
- checkpoint_root="checkpoints"
- return sorted([d for d in os.listdir(checkpoint_root)
- if os.path.isdir(os.path.join(checkpoint_root, d))])
-
-def select_checkpoint_interactively():
- checkpoints = list_checkpoints()
- if not checkpoints:
- raise FileNotFoundError("No checkpoints found.")
-
- question = [
- inquirer.List("timestamp",
- message="Select a checkpoint to load",
- choices=checkpoints)
- ]
- answer = inquirer.prompt(question)
- return answer["timestamp"]
-
-
-if __name__ == "__main__":
- parser = argparse.ArgumentParser()
- parser.add_argument("--train", action="store_true", help="Train the model")
- parser.add_argument("--impute", action="store_true", help="Impute the dataset")
- parser.add_argument("--debug", action="store_true", help="Enable debug logging")
- parser.add_argument("--save", action="store_true", help="Save trained model")
- parser.add_argument("--umap", action="store_true", help="UMAP analysis with the trained model")
- parser.add_argument("--pca", action="store_true", help="PCA analysis with the trained model")
- parser.add_argument("--corr", action="store_true", help="Correlation analysis with the trained model")
- parser.add_argument("--latent", action="store_true") #todo delete depois
- args = parser.parse_args()
-
- if args.debug:
- logger.setLevel(logging.DEBUG)
- else:
- logger.setLevel(logging.INFO)
-
- params_gain_dann = ParamsGainDann.read_hyperparameters("../configs/params_gain_dann.json")
- params = params_gain_dann.to_dict()
- logger.debug(params_gain_dann)
-
- if params_gain_dann["path_trained_model"] is not None:
- checkpoint_dir = params_gain_dann["path_trained_model"]
- logger.info(f"Loading model from {checkpoint_dir}")
- try:
- json_path = f"{checkpoint_dir}/metadata.json"
- with open(json_path, "r") as f:
- metadata = json.load(f)
- except FileNotFoundError:
- logger.error(f"JSON file not found: {json_path}")
- raise
- except json.JSONDecodeError as e:
- logger.error(f"Error decoding JSON: {e}")
- raise
- else: #todo não sei se preciso realmente deste else
- timestamp = datetime.now().strftime('%d-%m_%H:%M')
- save_dir = f"../../imgs/train/{timestamp}"
-
-
- if args.train:
- # === Read dataset ===
- # ⚠️ todo delete o start_col na versão oficial
- if params_gain_dann.path_dataset_missing != "":
- print(f"Missing pd {params_gain_dann.path_dataset_missing}")
- dataset_missing = pd.read_csv(params_gain_dann.path_dataset_missing, index_col=0) # dataset with induced missingness for benchmarking
- dataset_missing = dataset_missing.iloc[:, 8500:]
- data = Data(dataset_path=params_gain_dann.path_dataset, dataset_missing=dataset_missing, start_col=8500)
- else:
- data = Data(dataset_path=params_gain_dann.path_dataset, miss_rate=params["miss_rate"], start_col=8500)
- protein_names = data.protein_names
- input_dim = data.n_proteins
- gain_params = Params()
- gain_metrics = Metrics(gain_params)
- logger.debug(data)
-
- # === Train Model ===
- print("Early stop patience: ", params_gain_dann["early_stop_patience"])
- train = GainDannTrain(data, params, early_stop_patience=params_gain_dann["early_stop_patience"], save_model=args.save)
- train.train()
- #todo test if the output of the model returns the missing values imputed and the other values as in the original
-
- if args.latent:
-
- logger.info("\nLoading model...\n")
- gain_params = Params()
- gain_metrics = Metrics(gain_params)
-
- dann_params = {"hidden_dim": metadata["params"]["hidden_dim"],
- "dropout_rate": metadata["params"]["dropout_rate"]}
-
- # load model
- model = GAIN_DANN(metadata["protein_names"], metadata["input_dim"], latent_dim=metadata["latent_dim"], n_class=metadata["n_class"], num_hidden_layers=metadata["params"]["num_hidden_layers"],
- dann_params=dann_params, gain_params=gain_params, gain_metrics=gain_metrics)
- model_path = f"{checkpoint_dir}/model.pt"
- if not os.path.isfile(model_path):
- logger.error(f"Model in {model_path} not found.")
- raise FileNotFoundError
- model.load_state_dict(torch.load(model_path, map_location=torch.device('cpu')))
- logger.info("\nModel loaded.\n")
-
- # read dataset
- df = pd.read_csv(params_gain_dann["path_dataset"], index_col=0)
- print("df", df.shape)
- df = df.iloc[:, 8000:]
- projects = df["Domain"]
-
- # reduce to only common proteins
- common_proteins = set(model.protein_names) & set(df.columns)
- df = df.loc[:, list(common_proteins)]
- df["Domain"] = projects
- print("df: ", df.shape) # 4820 x 2013
- data = Data(df, miss_rate=0)
- print("data: ", data.dataset_normalized.shape) # 64 x 1568
-
- # pad with nans
- padded_data = data.dataset_normalized.reindex(columns=model.protein_names) # trick `reindex`
- print("padded: ", padded_data.shape) # 64 x 2013
-
- # transform to tensor
- model_input = torch.tensor(padded_data.values, dtype=torch.float32)
- print("model input: ", model_input.shape)
-
- # impute do modelo até o encoder
- logger.info("Encoder...")
- model.encoder.eval()
-
- device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
-
- x = torch.tensor(padded_data.values, dtype=torch.float32)
-
- x = x.to(device)
- x_filled = x.clone()
- x_filled[torch.isnan(x_filled)] = 0
-
- with torch.no_grad():
- x_encoded = model.encoder(x_filled)
- print("X encoded", x_encoded)
-
- seed = 42
-
- projects = data.domain_labels
- print(projects)
-
- all_projects = projects.unique()
- palette = sns.color_palette("colorblind", n_colors=len(all_projects))
- project_colors = dict(zip(all_projects, palette))
-
- reducer = umap.UMAP(random_state=seed)
- # embedding = reducer.fit_transform(hela)
- embedding = reducer.fit_transform(x_encoded)
- print(f"UMAP embedding shape: {embedding.shape}")
-
- plt.figure(figsize=(11,8))
- # sns.scatterplot(x=embedding[:, 0], y=embedding[:, 1], hue=hela_projects["Domain"], palette=project_colors, alpha=0.7, s=70)
- sns.scatterplot(x=embedding[:, 0], y=embedding[:, 1], hue=projects, palette=project_colors, alpha=0.7, s=70)
- plt.title("UMAP projection of the latent space", fontsize=12, loc="left")
- ax = plt.gca()
- ax.spines['top'].set_visible(False)
- ax.spines['right'].set_visible(False)
- plt.legend(bbox_to_anchor=(1, 1), title="Domain", frameon=False, title_fontsize="large")
- plt.tight_layout()
- plt.savefig("../../imgs/umap-latent-space.png")
- plt.show()
-
-
-
-
-
-
- if args.impute:
- logger.info("\nLoading model...\n")
- gain_params = Params()
- gain_metrics = Metrics(gain_params)
-
- dann_params = {"hidden_dim": metadata["params"]["hidden_dim"],
- "dropout_rate": metadata["params"]["dropout_rate"]}
-
- # load model
- model = GAIN_DANN(metadata["protein_names"], metadata["input_dim"], latent_dim=metadata["latent_dim"], n_class=metadata["n_class"], num_hidden_layers=metadata["params"]["num_hidden_layers"],
- dann_params=dann_params, gain_params=gain_params, gain_metrics=gain_metrics)
- model_path = f"{checkpoint_dir}/model.pt"
- if not os.path.isfile(model_path):
- logger.error(f"Model in {model_path} not found.")
- raise FileNotFoundError
- model.load_state_dict(torch.load(model_path, map_location=torch.device('cpu')))
- logger.info("\nModel loaded.\n")
-
- # dataset_missing = torch.tensor(data.dataset_missing.values, dtype=torch.float32)
- # dataset_imputed, _ = model(dataset_missing)
- # dataset_hat = inverse_transform_output(dataset_imputed, data.scaler)
-
- # if args.umap:
- # # perform umap analysis
- # umap_analysis(dataset_missing, dataset_hat, data.domain_labels, params["seed"], checkpoint_dir)
-
- # if args.pca:
- # # perform pca analysis
- # n_components = 2
- # pca_analysis(dataset_hat, n_components, params["seed"], checkpoint_dir)
-
- # if args.corr:
- # correlation_measured_predicted(dataset_missing, dataset_hat, data.samples_names, data.sample_to_project, checkpoint_dir)
-
- # imputation
- #todo verificar a ordem das colunas, isso vai ser importante para o nosso modelo!
-
- # read dataset
- df = pd.read_csv(params_gain_dann["path_dataset"], index_col=0)
-
- # reduce to only common proteins
- common_proteins = set(model.protein_names) & set(df.columns)
- df = df.loc[:, list(common_proteins)]
- print("df: ", df.shape) # 64 x 1569
-
- # print(common_proteins)
- # print(len(common_proteins))
-
- # create data (that will be scaled)
- # mask alguns elementos
- data = Data(df, miss_rate=0.1, start_col=0)
- print("data: ", data.dataset_normalized.shape) # 64 x 1568
-
- # use normalized dataset
- # usar dataset with induced missingness
- incomplete_data = data.dataset_missing
- # incomplete_data = data.dataset_normalized
-
- # pad with nans
- padded_data = incomplete_data.reindex(columns=model.protein_names) # trick `reindex`
- print("padded: ", padded_data.shape) # 64 x 2013
-
- # transform to tensor
- model_input = torch.tensor(padded_data.values, dtype=torch.float32)
- print("model input: ", model_input.shape)
-
- # impute to model
- imputed_data, _ = model(model_input)
-
- # retrieve only original proteins
- imputed_data = pd.DataFrame(imputed_data, index=incomplete_data.index, columns=model.protein_names)
- imputed_data = imputed_data.loc[:, list(common_proteins)]
- print("imputed data: ", imputed_data.shape) # 64 x 1568
-
- # comparar imputation com o dataset without induced missingness
- ground_truth = torch.tensor(data.dataset_normalized.values, dtype=torch.float32)
- mask = (~torch.isnan(ground_truth)).float()
- ground_truth[torch.isnan(ground_truth)] = 0
- imputed_data_tensor = torch.tensor(imputed_data.values, dtype=torch.float32)
- squared_error = (ground_truth - imputed_data_tensor) ** 2
- rmse = torch.sqrt((squared_error * mask).sum() / mask.sum()) # RMSE error
- print(f"rmse: {rmse}")
-
- # scale back to real space
- imputed_data_real_values = data.scaler.inverse_transform(imputed_data.values) # in real space
- imputed_data_real = pd.DataFrame(imputed_data_real_values, index=imputed_data.index, columns=imputed_data.columns)
-
- print("imputed data real df: ", imputed_data_real.shape) # 64 x 1568
- print(imputed_data_real)
\ No newline at end of file
diff --git a/GenerativeProteomics/generativeproteomics.py b/GenerativeProteomics/generativeproteomics.py
deleted file mode 100644
index 47bd883..0000000
--- a/GenerativeProteomics/generativeproteomics.py
+++ /dev/null
@@ -1,217 +0,0 @@
-from hypers import Params
-from model import Network
-from dataset import Data
-from output import Metrics
-from imputation_management import Imputation_Management
-import utils
-
-import torch
-from torch import nn
-import numpy as np
-from tqdm import tqdm
-import pandas as pd
-from sklearn.preprocessing import MinMaxScaler
-
-import optuna
-
-import time
-import cProfile
-import pstats
-import argparse
-import os
-import psutil
-
-
-def init_arg():
- parser = argparse.ArgumentParser()
- parser.add_argument("-i", help="path to missing data")
- parser.add_argument("-o", default="imputed", help="name of output file")
- parser.add_argument("--ref", help="path to a reference (complete) dataset")
- parser.add_argument(
- "--ofolder", default=os.getcwd() + "/results/", help="path to output folder"
- )
- parser.add_argument("--it", type=int, default=2001, help="number of iterations")
- parser.add_argument("--batchsize", type=int, default=128, help="batch size")
- parser.add_argument("--alpha", type=float, default=10, help="alpha")
- parser.add_argument("--miss", type=float, default=0.1, help="missing rate")
- parser.add_argument("--hint", type=float, default=0.9, help="hint rate")
- parser.add_argument(
- "--lrd", type=float, default=0.001, help="learning rate for the discriminator"
- )
- parser.add_argument(
- "--lrg", type=float, default=0.001, help="learning rate for the generator"
- )
- parser.add_argument("--parameters", help="load a parameters.json file")
- parser.add_argument(
- "--override", type=int, default=0, help="override previous files"
- )
- parser.add_argument("--outall", type=int, default=0, help="output all files")
- parser.add_argument("--model", type = str, help = "indicates which model from HuggingFace to use")
- return parser.parse_args()
-
-
-if __name__ == "__main__":
- start_time = time.time()
- with cProfile.Profile() as profile:
-
- folder = os.getcwd()
-
- args = init_arg()
-
- missing_file = args.i
- output_file = args.o
- ref_file = args.ref
- output_folder = args.ofolder
- num_iterations = args.it
- batch_size = args.batchsize
- alpha = args.alpha
- miss_rate = args.miss
- hint_rate = args.hint
- lr_D = args.lrd
- lr_G = args.lrg
- parameters_file = args.parameters
- override = args.override
- output_all = args.outall
- model = args.model
-
-
- if parameters_file is not None:
- params = Params.read_hyperparameters(parameters_file)
- missing_file = params.input
- output_file = params.output
- ref_file = params.ref
- output_folder = params.output_folder
- num_iterations = params.num_iterations
- batch_size = params.batch_size
- alpha = params.alpha
- miss_rate = params.miss_rate
- hint_rate = params.hint_rate
- lr_D = params.lr_D
- lr_G = params.lr_G
- override = params.override
- output_all = params.output_all
-
- else:
- params = Params(
- missing_file,
- output_file,
- ref_file,
- output_folder,
- None,
- num_iterations,
- batch_size,
- alpha,
- miss_rate,
- hint_rate,
- lr_D,
- lr_G,
- override,
- output_all,
- )
-
- if not os.path.exists(output_folder):
- os.makedirs(output_folder)
-
- if missing_file is None:
- print("Input file not provided")
- exit(1)
- if missing_file.endswith(".csv"):
- df_missing = pd.read_csv(missing_file)
- missing = df_missing.values
- missing_header = df_missing.columns.tolist()
- params.update_hypers(header=missing_header)
- elif missing_file.endswith(".tsv"):
- df_missing = utils.build_protein_matrix(missing_file)
- missing = df_missing.values
- missing_header = df_missing.columns.tolist()
- params.update_hypers(header=missing_header)
- elif missing_file.endswith(".parquet"):
- df_missing = utils.handle_parquet(missing_file)
- missing = df_missing.to_numpy()
- missing_header = df_missing.columns
- params.update_hypers(header=missing_header)
- else:
- print("Invalid file format")
- exit(2)
-
- if args.model is not None:
- print(args.model)
- imputation_management = Imputation_Management(args.model, df_missing, missing_file)
- imputation_management.run_model(args.model)
- exit(0)
-
- else:
-
- dim = missing.shape[1]
- train_size = missing.shape[0]
-
- h_dim1 = dim
- h_dim2 = dim
-
- net_G = nn.Sequential(
- nn.Linear(dim * 2, h_dim1),
- nn.ReLU(),
- nn.Linear(h_dim1, h_dim2),
- nn.ReLU(),
- nn.Linear(h_dim2, dim),
- nn.Sigmoid(),
- )
-
- net_D = nn.Sequential(
- nn.Linear(dim * 2, h_dim1),
- nn.ReLU(),
- nn.Linear(h_dim1, h_dim2),
- nn.ReLU(),
- nn.Linear(h_dim2, dim),
- nn.Sigmoid(),
- )
-
- metrics = Metrics(params)
- model = Network(hypers=params, net_G=net_G, net_D=net_D, metrics=metrics)
-
- if ref_file is not None:
- df_ref = pd.read_csv(ref_file)
- ref = df_ref.values
- ref_header = df_ref.columns.tolist()
-
- if dim != ref.shape[1]:
- print(
- "\n\nThe reference and data files provided don't have the same number of features\n"
- )
- exit(3.1)
- elif train_size != ref.shape[0]:
- print(
- "\n\nThe reference and data files provided don't have the same number of samples\n"
- )
- exit(3.2)
-
- data = Data(missing, miss_rate, hint_rate, ref)
- model.train_ref(data, missing_header)
-
- else:
- data = Data(missing, miss_rate, hint_rate)
- model.evaluate(data, missing_header)
- model.train(data, missing_header)
-
- run_time = []
- run_time.append(time.time() - start_time)
- file_path = output_folder + "run_time.csv"
-
- if override == 1:
- df_run_time = pd.DataFrame(run_time)
- df_run_time.to_csv(file_path, index=False)
-
- else:
- if os.path.exists(file_path):
- with open(file_path, "a") as myfile:
- myfile.write(str(run_time[0]) + "\n")
-
- else:
- df_run_time = pd.DataFrame(run_time)
- df_run_time.to_csv(file_path, index=False)
-
- print("\n--- %s seconds ---\n\n" % (run_time[0]))
- results = pstats.Stats(profile)
- results.sort_stats(pstats.SortKey.TIME)
- # results.print_stats()
- results.dump_stats("results.prof")
diff --git a/GenerativeProteomics/imputation_management.py b/GenerativeProteomics/imputation_management.py
deleted file mode 100644
index f96f5d7..0000000
--- a/GenerativeProteomics/imputation_management.py
+++ /dev/null
@@ -1,35 +0,0 @@
-from models.base_abstract import ImputationModel
-from models.gain_dann import GainDannImputationModel
-from models.medium import MediumImputationModel
-
-
-class Imputation_Management:
- def __init__ (self, model, df_missing, missing_file_path):
- self.model = model
- self.df = df_missing
- self.missing = missing_file_path
- self.dict_imputation_methods = {"GAIN_DANN_model" : GainDannImputationModel(), "medium_imputation" : MediumImputationModel()}
-
-
- def add_method(self, model, fn):
- if model in self.dict_imputation_methods:
- raise SystemExit ("Method already exists")
- else:
- self.dict_imputation_methods.update({model:fn})
-
-
- def run_model(self, model):
- if model not in self.dict_imputation_methods:
- raise SystemExit (f"Unknown model called {model}, Models available are: {','.join(self.dict_imputation_methods)}")
- else:
- return self.dict_imputation_methods[model].run(self.df)
-
-
-
-
-
-
-
-
-
-
diff --git a/GenerativeProteomics/models/base_abstract.py b/GenerativeProteomics/models/base_abstract.py
deleted file mode 100644
index 5cc6b94..0000000
--- a/GenerativeProteomics/models/base_abstract.py
+++ /dev/null
@@ -1,10 +0,0 @@
-from abc import ABC, abstractmethod
-
-class ImputationModel(ABC):
- '''Abstract base class for imputation models.'''
-
- @abstractmethod
- def run(self, df):
- '''Run the imputation model on the provided DataFrame.'''
- pass
-
diff --git a/GenerativeProteomics/models/gain_dann.py b/GenerativeProteomics/models/gain_dann.py
deleted file mode 100644
index 640fc8a..0000000
--- a/GenerativeProteomics/models/gain_dann.py
+++ /dev/null
@@ -1,72 +0,0 @@
-from .base_abstract import ImputationModel
-from sklearn.preprocessing import LabelEncoder
-from huggingface_hub import hf_hub_download
-import torch
-import os
-import json
-import pandas as pd
-import argparse
-import numpy as np
-
-class GainDannImputationModel(ImputationModel):
- '''Imputation model using GAIN_DANN from Hugging Face.'''
-
- def run(self, df):
- """ Function to import and use the GAIN_DANN model from Hugging Face. """
-
- save_dir = "./GAIN_DANN_model"
- os.makedirs(save_dir, exist_ok=True)
-
- # Download files manually
- config_path = hf_hub_download(repo_id = "QuantitativeBiology/GAIN_DANN_model", filename="config.json", cache_dir = save_dir)
- weights_path = hf_hub_download(repo_id =f"QuantitativeBiology/GAIN_DANN_model", filename="pytorch_model.bin", cache_dir = save_dir)
- model_path = hf_hub_download(repo_id = f"QuantitativeBiology/GAIN_DANN_model", filename="modeling_gain_dann.py", cache_dir = save_dir)
-
- directory = os.path.dirname(model_path)
-
- # Add the directory containing 'modeling_gain_dann.py' to the Python path
- import sys
- sys.path.append(directory)
-
- # Import the functions or classes inside the file
- from modeling_gain_dann import GainDANNConfig, GainDANN
-
- print("import successfully done")
-
- # Load config
- with open(config_path) as f:
- cfg = json.load(f)
-
- hela = df.iloc[:, 1:]
- input_dim = hela.shape[1]
-
- print(input_dim)
- cfg['input_dim'] = input_dim
-
- config = GainDANNConfig(**cfg)
- model = GainDANN(config)
-
- # Load raw state_dict
- state_dict = torch.load(weights_path, map_location="cpu")
-
- # Add "model." prefix to every key(because state_dict has the weights of GAIN_DANN but I added the Gain_DANN for the huggingFace accordance)
- renamed_state_dict = {f"model.{k}": v for k, v in state_dict.items()}
-
- # Load with corrected keys
- model.load_state_dict(renamed_state_dict)
-
- model.eval()
-
- label_encoder = LabelEncoder()
- hela['Project'] = label_encoder.fit_transform(hela['Project'])
-
- x = torch.tensor(hela.values, dtype=torch.float32)
-
- with torch.no_grad():
- x_reconstructed, x_domain = model(x)
-
- print("x_reconstructed:", x_reconstructed)
- print("x_domain:", x_domain)
-
- pd.DataFrame(x_reconstructed.numpy()).to_csv("x_reconstructed.csv", index=False)
- pd.DataFrame(x_domain.numpy()).to_csv("x_domain.csv", index=False)
\ No newline at end of file
diff --git a/GenerativeProteomics/models/medium.py b/GenerativeProteomics/models/medium.py
deleted file mode 100644
index 051b6df..0000000
--- a/GenerativeProteomics/models/medium.py
+++ /dev/null
@@ -1,19 +0,0 @@
-from .base_abstract import ImputationModel
-import numpy as np
-
-class MediumImputationModel(ImputationModel):
- '''Imputation model using medium value for imputation.'''
-
- def run(self, df):
- '''Function that calculates the medium value of each column and imputes missing values with
- that value '''
- df_2 = df.copy()
- num_cols = df_2.select_dtypes(include=[np.number]).columns
-
- df_2[num_cols] = df_2[num_cols].astype(float).replace(0, np.nan)
-
- col_means = df_2[num_cols].mean().fillna(0.0)
-
- df_2[num_cols] = df_2[num_cols].fillna(col_means)
- print(df_2)
- return df_2
\ No newline at end of file
diff --git a/GenerativeProteomics/multiple_runs.sh b/GenerativeProteomics/multiple_runs.sh
deleted file mode 100644
index 7ac9216..0000000
--- a/GenerativeProteomics/multiple_runs.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-#!/bin/bash
-
-for run in {1..50}
-do
- echo "Running run = $run"
- python3 protogain.py --parameters ./Yasset/parameters.json
-
-done
\ No newline at end of file
diff --git a/GenerativeProteomics/parameters.json b/GenerativeProteomics/parameters.json
deleted file mode 100644
index 566767e..0000000
--- a/GenerativeProteomics/parameters.json
+++ /dev/null
@@ -1,16 +0,0 @@
-{
- "input": "/home/leandrosobral/LeandroSobralThesis/ProtoGain/credit/creditMissing_20.csv",
- "output": "creditImputed_20",
- "ref": "/home/leandrosobral/LeandroSobralThesis/ProtoGain/credit/credit.csv",
- "output_folder": "/home/leandrosobral/LeandroSobralThesis/ProtoGain/credit/results/",
- "num_iterations": 3000,
- "batch_size": 128,
- "alpha": 10,
- "miss_rate": 0.2,
- "hint_rate": 0.9,
- "train_ratio": 0.8,
- "lr_D": 0.001,
- "lr_G": 0.001,
- "num_runs": 50
-
-}
\ No newline at end of file
diff --git a/MANIFEST.in b/MANIFEST.in
new file mode 100644
index 0000000..735d752
--- /dev/null
+++ b/MANIFEST.in
@@ -0,0 +1,17 @@
+# Include documentation
+include README.md
+include LICENSE
+
+# Include configs
+recursive-include configs *.json
+
+# Include datasets
+recursive-include datasets *.csv *.tsv *.json
+
+# Exclude tests and development files
+recursive-exclude tests *
+recursive-exclude use-case *
+recursive-exclude docs *
+recursive-exclude .github *
+exclude .gitignore
+exclude .readthedocs.yaml
diff --git a/README.md b/README.md
index 4885740..43287d8 100644
--- a/README.md
+++ b/README.md
@@ -1,63 +1,194 @@
-# Generative Proteomics
+# GainPro
-[](https://pypi.org/project/GenerativeProteomics/)
+[](https://pypi.org/project/gainpro/)
[](https://colab.research.google.com/drive/1ihtmsv_UvEz74YrLHZvATu1y2qH4X9-r?usp=sharing)
[](https://generativeproteomics.readthedocs.io/en/latest/)
[](https://huggingface.co/QuantitativeBiology)
-In this repository you may find a PyTorch implementation of Generative Adversarial Imputation Networks (GAIN) [[1]](#1) for imputing missing iBAQ values in proteomics datasets.
+**GainPro** is a PyTorch implementation of Generative Adversarial Imputation Networks (GAIN) [[1]](#1) for imputing missing iBAQ values in proteomics datasets. The package provides a unified command-line interface with multiple imputation methods including basic GAIN, GAIN-DANN (domain-adaptive), and pre-trained GAIN-DANN models from HuggingFace.
## Table of Contents
-- [Repository Strucure](#repository-structure)
+- [Features](#features)
- [Installation](#installation)
-- [Basic Usage](#basic-usage)
-- [GitHub](#github)
-- [Demo](#demo)
-- [References](#reference)
+- [Quick Start](#quick-start)
+- [Command-Line Usage](#command-line-usage)
+- [Python API](#python-api)
+- [Repository Structure](#repository-structure)
+- [DANN & GAIN Hybrid](#dann--gain-hybrid)
+- [References](#references)
-## Repository Structure
-
-Here are the main components you'll find in this repository:
+## Features
-1. .github/workflows
- - contains the code for the automatization of the tests in the repository
-2. Datasets
- - directory with datasets with missing values from PRIDE that can be used for testing
-3. GenerativeProteomics:
- - Contains the core package source code
-4. docs/source
- - contains the information used for the documentation of our work (ReadtheDocs)
-5. tests:
- - batery of unittests to assess the model's functionality
-6. use-case
- - set of clear examples on how to use our model's functionalities
- - includes examples on how to install the package and use it, how to run the tests, and how to download and use a pre-trained model from HuggingFace
+- **Basic GAIN**: Simple Generator + Discriminator architecture for general-purpose imputation
+- **GAIN-DANN**: Domain-adaptive imputation with Encoder/Decoder architecture
+- **Pre-trained Models**: Easy access to HuggingFace pre-trained GAIN-DANN models
+- **Median Imputation**: Simple baseline method
+- **Flexible CLI**: Unified `gainpro` command with intuitive subcommands
+- **Python API**: Full programmatic access to all functionality
## Installation
-### Pip install
+### From PyPI (Recommended)
-We have submitted a package to the Python Package Index (PyPI) for easy installation. You can install the package using the following command:
+The package is available on PyPI. Install it using:
```bash
-pip install GenerativeProteomics
+pip install gainpro
```
-This way, you can install the package and its dependencies in one go.
+### From Source
+
+1. Clone the repository:
+ ```bash
+ git clone https://github.com/QuantitativeBiology/GainPro.git
+ cd GainPro
+ ```
+
+2. Create a Python environment (recommended):
+ ```bash
+ conda create -n gainpro python=3.10
+ conda activate gainpro
+ ```
+
+3. Install dependencies:
+ ```bash
+ pip install -r requirements.txt
+ ```
+
+4. Install the package in development mode:
+ ```bash
+ pip install -e .
+ ```
+
+## Quick Start
+
+After installation, you can use the `gainpro` command-line interface:
+
+```bash
+# Basic GAIN imputation
+gainpro gain -i data.csv
-#### Python API
+# With reference dataset for evaluation
+gainpro gain -i data.csv --ref reference.csv
+
+# Using a configuration file
+gainpro gain --parameters configs/params_gain.json
+```
+
+## Command-Line Usage
+
+GainPro provides a unified CLI with the following subcommands:
+
+
+### `gainpro gain` - Basic GAIN Imputation
+
+The basic GAIN command performs imputation using a Generator + Discriminator architecture.
+
+**Basic usage:**
+```bash
+gainpro gain -i data.csv
+```
+
+**With options:**
+```bash
+gainpro gain -i data.csv -o imputed.csv --ofolder ./results/ --it 3000
+```
+
+**Using a configuration file:**
+```bash
+gainpro gain --parameters configs/params_gain.json
+```
+
+**With reference dataset for evaluation:**
+```bash
+gainpro gain -i data.csv --ref reference.csv
+```
+
+**Note:** When run without a reference, the command performs two phases:
+1. **Evaluation run**: Conceals a percentage of values (10% by default) during training, calculates RMSE, and creates `test_imputed.csv` for accuracy estimation
+2. **Imputation run**: Trains on the entire dataset and creates `imputed.csv`
+
+**Common options:**
+- `-i, --input`: Path to input file (CSV, TSV, or Parquet)
+- `-o, --output`: Name of output file (default: `imputed`)
+- `--ref`: Path to reference (complete) dataset for evaluation
+- `--ofolder`: Output folder path (default: `./results`)
+- `--it`: Number of training iterations (default: 2001)
+- `--batchsize`: Batch size (default: 128)
+- `--miss`: Missing rate for evaluation (0-1, default: 0.1)
+- `--hint`: Hint rate (0-1, default: 0.9)
+- `--lrd`: Learning rate for discriminator (default: 0.001)
+- `--lrg`: Learning rate for generator (default: 0.001)
+- `--parameters`: Path to JSON configuration file
+- `--override`: Override previous output files (1) or append (0, default)
+- `--outall`: Output all metrics (1) or minimal output (0, default)
+
+### `gainpro train` - Train GAIN-DANN Model
+
+Train a domain-adaptive GAIN-DANN model:
+
+```bash
+gainpro train --config configs/params_gain_dann.json --save
+```
+
+### `gainpro impute` - Impute with Trained Model
+
+Use a trained GAIN-DANN checkpoint for imputation:
+
+```bash
+gainpro impute --checkpoint checkpoints/your_model --input data.csv --output imputed.csv
+```
+
+### `gainpro download` - HuggingFace Pre-trained GAIN-DANN Models
+
+Download and use pre-trained GAIN-DANN models from HuggingFace:
+
+```bash
+gainpro download --input data.csv --output imputed.csv
+```
+
+**Note:** This command is specifically designed for GAIN-DANN models. It requires the HuggingFace repository to contain:
+- `config.json` - Model configuration
+- `pytorch_model.bin` - Model weights
+- `modeling_gain_dann.py` - Model architecture file with `GainDANN` class
+
+The model must follow the GAIN-DANN interface (returning `(x_reconstructed, x_domain)` from forward pass). Other model types are not currently supported.
+
+### `gainpro median` - Median Imputation
+
+Simple median imputation baseline:
+
+```bash
+gainpro median --input data.csv --output imputed.csv
+```
+
+### Getting Help
+
+For detailed help on any command:
+```bash
+gainpro --help
+gainpro gain --help
+gainpro train --help
+```
+
+**Legacy command:** The `gain` command is still available but deprecated. Use `gainpro gain` instead.
+
+
+## Python API
+
+GainPro can also be used programmatically through its Python API:
```python
-from GenerativeProteomics import utils, Network, Params, Metrics, Data
+from gainpro import utils, Network, Params, Metrics, Data
import torch
import pandas as pd
# Load your dataset
dataset_path = "your_dataset.tsv"
-dataset_df = utils.build_protein_matrix(dataset_path) # use this function if dataset is a tsv
-#dataset_df = pd.read_csv(dataset_path) # if your dataset is a csv
+dataset_df = utils.build_protein_matrix(dataset_path) # For TSV files
+# dataset_df = pd.read_csv(dataset_path) # For CSV files
dataset = dataset_df.values
missing_header = dataset_df.columns.tolist()
@@ -83,10 +214,18 @@ input_dim = dataset.shape[1]
h_dim = input_dim
net_G = torch.nn.Sequential(
torch.nn.Linear(input_dim * 2, h_dim),
+ torch.nn.ReLU(),
+ torch.nn.Linear(h_dim, h_dim),
+ torch.nn.ReLU(),
+ torch.nn.Linear(h_dim, input_dim),
torch.nn.Sigmoid()
)
net_D = torch.nn.Sequential(
torch.nn.Linear(input_dim * 2, h_dim),
+ torch.nn.ReLU(),
+ torch.nn.Linear(h_dim, h_dim),
+ torch.nn.ReLU(),
+ torch.nn.Linear(h_dim, input_dim),
torch.nn.Sigmoid()
)
@@ -98,70 +237,71 @@ data = Data(dataset=dataset, miss_rate=0.2, hint_rate=0.9, ref=None)
# Run evaluation and training
network.evaluate(data=data, missing_header=missing_header)
network.train(data=data, missing_header=missing_header)
-print("Final Matrix:\n", metrics.data_imputed)
+print("Final Matrix:\n", metrics.data_imputed)
```
-For a more detailed explanation on how to use the model and all the functionalities we have to offer, you can open the `use-case` directory.
-
-### GitHub
-
-If you prefer to use the code of the GenerativeProteomics model directly, you can access it in our GitHub repository and follow the next sequence of commands.
-
-1. Clone this repository: `git clone https://github.com/QuantitativeBiology/GenerativeProteomics/`
-2. Create a Python environment: `conda create -n proto python=3.10` if you have conda installed
-3. Activate the previously created environment: `conda activate proto`
-4. Install the necessary packages: `pip install -r libraries.txt`
-
-
-#### How to Use GenerativeProteomics
-
-If you just want to impute a general dataset, the most straightforward and simplest way to run GenerativeProteomics is to run: `python generativeproteomics.py -i /path/to/file_to_impute.csv`
-Running in this manner will result in two separate training phases.
-1) Evaluation run: In this run a percentage of the values (10% by default) are concealed during the training phase and then the dataset is imputed. The RMSE is calculated with those hidden values as targets and at the end of the training phase a `test_imputed.csv` file will be created containing the original hidden values and the resulting imputation, this way you can have an estimation of the imputation accuracy.
+For more examples, see the `use-case` directory.
-2) Imputation run: Then a proper training phase takes place using the entire dataset. An `imputed.csv` file will be created containing the imputed dataset.
-
-However, there are a few arguments which you may want to change. You can do this using a parameters.json file (you may find an example in `GenerativeProteomics/breast/parameters.json`) or you can choose them directly in the command line.
-
-Run with a parameters.json file: `python generativeproteomics.py --parameters /path/to/parameters.json`
-Run with command line arguments: `python generativeproteomics.py -i /path/to/file_to_impute.csv -o imputed_name --ofolder ./results/ --it 2001`
+## Repository Structure
-#### How to import and use a pre-trained model
+Main components of the repository:
-Instead of running our trained model GenerativeProteomics, you can always use other inference forms. To do so, all you need to do is use the --model flag.
+- **`.github/workflows`**: CI/CD workflows for automated testing
+- **`datasets/`**: Sample datasets with missing values from PRIDE for testing
+- **`gainpro/`**: Core package source code
+ - `gainpro.py`: Main CLI interface (unified command with subcommands)
+ - `model.py`: Basic GAIN model implementation
+ - `gain_dann_model.py`: GAIN-DANN model implementation
+ - Other core modules (dataset, hypers, output, etc.)
+- **`configs/`**: Configuration files for different models
+- **`docs/source/`**: Documentation source files for ReadTheDocs
+- **`tests/`**: Unit tests to assess model functionality
+- **`use-case/`**: Examples demonstrating package usage
+ - Installation examples
+ - Test execution examples
+ - HuggingFace model usage examples
-Run the following command in order to use an alternative imputation form: `python generativeproteomics.py -i /path/to/file_to_impute.csv --model `
+## Demo
-#### Arguments:
+The repository includes a breast cancer diagnostic dataset [[2]](#2) in `datasets/breast/`:
-`-i`: Path to file to impute
-`-o`: Name of imputed file
-`--ofolder`: Path to the output folder
-`--it`: Number of iterations to train the model
-`--miss`: The percentage of values to be concealed during the evaluation run (from `0` to `1`)
-`--outall`: Set this argument to `1` if you want to output every metric
-`--override`: Set this argument to `1` if you want to delete the previously created files when writing the new output
-`--model`: Contains the name of the imputation form to run. Default value is the GenerativeProteomics model.
+- `breast.csv`: Complete dataset
+- `breastMissing_20.csv`: Same dataset with 20% missing values
+- `parameters.json`: Example configuration file
+**Quick demo commands:**
-If you want to test the efficacy of the code you may give a reference file containing a complete version of the dataset (without missing values): `python generativeproteomics.py -i /path/to/file_to_impute.csv --ref /path/to/complete_dataset.csv`
+```bash
+# Simple imputation
+gainpro gain -i ./datasets/breast/breastMissing_20.csv
-Running this way will calculate the RMSE of the imputation in relation to the complete dataset.
+# With reference for evaluation
+gainpro gain -i ./datasets/breast/breastMissing_20.csv --ref ./datasets/breast/breast.csv
+# Using configuration file
+gainpro gain --parameters ./datasets/breast/parameters.json
+```
-#### Demo
+For detailed metric analysis, either:
+- Set `--outall 1` to output all metrics
+- Use the Python API in an IPython console to access the `metrics` object (e.g., `metrics.loss_D`, `metrics.loss_G`, `metrics.rmse_train`)
-In this repository you may find a folder named `breast`, inside it you have a breast cancer diagnostic dataset [[2]](#2) which you may use to try out the code.
-`breast.csv`: complete dataset
-`breastMissing_20.csv`: the same dataset but with 20% of its values taken out
+## DANN & GAIN Hybrid
+The repository includes a hybrid model combining Domain Adversarial Neural Networks (DANN) with GAIN for domain-adaptive imputation. This is particularly useful when you have multiple datasets from different domains and want to learn domain-invariant representations.
-To simply impute `breastMissing_20.csv` run: `python generativeproteomics.py -i ./breast/breastMissing_20.csv`
-If you want to compare the imputation with the original dataset run: `python generativeproteomics.py -i ./breast/breastMissing_20.csv --ref ./breast/breast.csv` or `python generativeproteomics.py --parameters ./breast/parameters.json`
+**Training a GAIN-DANN model:**
+```bash
+gainpro train --config configs/params_gain_dann.json --save
+```
+**Using a trained model:**
+```bash
+gainpro impute --checkpoint checkpoints/your_model --input data.csv --output imputed.csv
+```
-If you want to go deep in the analysis of every metric you either set `--outall` to `1` or you run the code in an IPython console, this way you can access every variable you want in the `metrics` object, e.g. `metrics.loss_D`.
+For detailed information about the GAIN-DANN architecture and training procedure, see the documentation.
## References
diff --git a/configs/params_gain.json b/configs/params_gain.json
new file mode 100644
index 0000000..466b572
--- /dev/null
+++ b/configs/params_gain.json
@@ -0,0 +1,15 @@
+{
+ "input": "./datasets/breast/breastMissing_20.csv",
+ "output": "imputed",
+ "ref": "./datasets/breast/breast.csv",
+ "output_folder": "./results/",
+ "num_iterations": 2001,
+ "batch_size": 128,
+ "alpha": 10,
+ "miss_rate": 0.1,
+ "hint_rate": 0.9,
+ "lr_D": 0.001,
+ "lr_G": 0.001,
+ "override": 1,
+ "output_all": 0
+}
diff --git a/docs/source/Architecture.rst b/docs/source/Architecture.rst
index 376b6c7..bb0d985 100644
--- a/docs/source/Architecture.rst
+++ b/docs/source/Architecture.rst
@@ -3,7 +3,7 @@
Architecture
===============
-GenerativeProteomics follows a modular architecture that promotes flexibility and scalability.
+gainpro follows a modular architecture that promotes flexibility and scalability.
It is composed of seven main classes responsible for different tasks in the processing and imputation of large proteomics datasets.
Among those tasks, we can highlight the data processing, the imputation of missing values, the generation of synthetic data and the metrics calculation.
@@ -17,22 +17,20 @@ Bellow, you can find a class diagram that showcases how these modules are connec
Overview
--------
-This diagram illustrates the overall architecture of GenerativeProteomics, showing how the different components interact during the imputation process.
+This diagram illustrates the overall architecture of gainpro, showing how the different components interact during the imputation process.
-- **GenerativeProteomics**: The main entry point that initializes all classes.
+- **gainpro**: The main entry point that initializes all classes.
- **Data**: Handles dataset loading and preparation, as well as the creation of the hint matrix, the mask matrix and the synthetic reference dataset.
- **Network**: Trains the model using the attributes from the `Data` class.
- **Params**: Stores hyperparameters and passes them to the network.
- **Metrics**: Computes key metrics such as loss values for both the Discriminator and Generator.
- **Utils**: Provides auxiliary functions like indexing, output generation, and CSV creation.
-- **ImputationManager**: Manages the selection and execution of different imputation methods.
-- **ImputationModel**: Provides a common API to the difference pre-trained models that can be used, ensuring their consistency and compatibility with the rest of the codebase.
-- **GainDannImputationModel**: Contains the logic of the GAIN-DANN imputation method.
+- **ImputationManager**: Factory class for managing custom imputation methods (for extensibility).
Execution Flow
--------------
-1. The `GenerativeProteomics` module orchestrates the imputation process.
+1. The `gainpro` module orchestrates the imputation process.
2. The `Data` module loads the dataset, which is used by the `Network`.
3. The `Network` requires hyperparameters from the `Params` class.
4. The `Metrics` class contains evaluation metrics from the training process.
@@ -40,6 +38,7 @@ Execution Flow
6. The model outputs files such as `impute.csv`, `test_imputed.csv`, and performance metrics like `loss_G` and `loss_D`.
7. The `ImputationManager` class allows users to select and run different imputation methods.
8. The `ImputationModel` class serves as a base for various imputation models, ensuring a consistent interface.
+9. Pre-trained HuggingFace models can be downloaded and used via the `gainpro download` command.
-This structure ensures **modularity, maintainability, and scalability**, making it easier to extend GenerativeProteomics.
+This structure ensures **modularity, maintainability, and scalability**, making it easier to extend gainpro.
diff --git a/docs/source/ProtoGain.dataset.rst b/docs/source/GainPro.dataset.rst
similarity index 98%
rename from docs/source/ProtoGain.dataset.rst
rename to docs/source/GainPro.dataset.rst
index 2164759..79f6255 100644
--- a/docs/source/ProtoGain.dataset.rst
+++ b/docs/source/GainPro.dataset.rst
@@ -1,7 +1,7 @@
Data Class
========================
-.. automodule:: ProtoGain.dataset
+.. automodule:: gainpro.dataset
:members:
:undoc-members:
:show-inheritance:
diff --git a/docs/source/ProtoGain.protogain.rst b/docs/source/GainPro.generativeproteomics.rst
similarity index 68%
rename from docs/source/ProtoGain.protogain.rst
rename to docs/source/GainPro.generativeproteomics.rst
index b49e5a3..59f535f 100644
--- a/docs/source/ProtoGain.protogain.rst
+++ b/docs/source/GainPro.generativeproteomics.rst
@@ -1,13 +1,13 @@
-GenerativeProteomics Class
+gainpro Class
========================
-.. automodule:: ProtoGain.protogain
+.. automodule:: gainpro.generativeproteomics
:members:
:undoc-members:
:show-inheritance:
-Here you will find the class `GenerativeProteomics` used during the training and evaluation of the model.
-The `GenerativeProteomics` class is responsible for setting up, initializing, and running the GenerativeProteomics imputation process.
+Here you will find the class `gainpro` used during the training and evaluation of the model.
+The `gainpro` class is responsible for setting up, initializing, and running the gainpro imputation process.
It reads input arguments, configures the model, trains it, and saves the results.
Methods
@@ -17,7 +17,7 @@ Methods
**Steps:**
- 1. Parses Command-Line Arguments using argparse to obtain user-defined settings.
+ 1. Parses Command-Line Arguments using Click to obtain user-defined settings.
2. Loads Hyperparameters either from command-line arguments or a JSON configuration file.
3. Reads the Dataset (CSV/TSV format) and preprocesses it.
4. Initializes the Generator (G) and Discriminator (D) Networks with a specific architecture.
@@ -26,4 +26,4 @@ Methods
- If a reference dataset is provided, it runs training with reference (train_ref).
- Otherwise, runs evaluation (evaluate) followed by training (train).
7. Records Execution Time and stores it in run_time.csv.
- 8. Performs Profiling with cProfile to measure execution performance.
\ No newline at end of file
+ 8. Performs Profiling with cProfile to measure execution performance.
diff --git a/docs/source/ProtoGain.hypers.rst b/docs/source/GainPro.hypers.rst
similarity index 98%
rename from docs/source/ProtoGain.hypers.rst
rename to docs/source/GainPro.hypers.rst
index 567bb9f..a4e959f 100644
--- a/docs/source/ProtoGain.hypers.rst
+++ b/docs/source/GainPro.hypers.rst
@@ -1,7 +1,7 @@
Params class
================
-.. automodule:: ProtoGain.hypers
+.. automodule:: gainpro.hypers
:members:
:undoc-members:
:show-inheritance:
diff --git a/docs/source/ProtoGain.manager.rst b/docs/source/GainPro.manager.rst
similarity index 88%
rename from docs/source/ProtoGain.manager.rst
rename to docs/source/GainPro.manager.rst
index ab6921d..91f36d0 100644
--- a/docs/source/ProtoGain.manager.rst
+++ b/docs/source/GainPro.manager.rst
@@ -1,13 +1,13 @@
Imputation Manager Class
========================
-.. automodule:: ProtoGain.manager
+.. automodule:: gainpro.imputation_management
:members:
:undoc-members:
:show-inheritance:
-Here you will find the class `Imputation Manager` and other functions used by it
-during the process of managing the selection of an imputation method besides GenerativeProteomics.
+Here you will find the class `ImputationManagement` and other functions used by it
+during the process of managing the selection of an imputation method besides GainPro.
This class works as a wrapper, allowing the user to easily add and use different imputation methods.
Attributes
@@ -21,7 +21,7 @@ Methods
--------
- __init__(model, df, missing):
- Initializes the `Imputation_Manager` class by setting the model, dataset,
+ Initializes the `ImputationManagement` class by setting the model, dataset,
and missing values file.
- add_method(self, model, fn):
@@ -58,7 +58,7 @@ Methods
3. Saves the model locally.
4. Calls the model to perform imputation on the dataset located at dataset_path.
-- medium_imputation(dataset):
+- median_imputation(dataset):
Performs median imputation on the dataset.
diff --git a/docs/source/ProtoGain.model.rst b/docs/source/GainPro.model.rst
similarity index 98%
rename from docs/source/ProtoGain.model.rst
rename to docs/source/GainPro.model.rst
index 50190d5..6c98416 100644
--- a/docs/source/ProtoGain.model.rst
+++ b/docs/source/GainPro.model.rst
@@ -1,7 +1,7 @@
Network Class
========================
-.. automodule:: ProtoGain.model
+.. automodule:: gainpro.model
:members:
:undoc-members:
:show-inheritance:
@@ -127,4 +127,4 @@ Methods
2. Configures optimizers for both networks.
3. Starts the training process with the imputation dataset.
4. Updates the networks iteratively using _update_G() and _update_D().
- 5. Tracks performance metrics and saves the results.
\ No newline at end of file
+ 5. Tracks performance metrics and saves the results.
diff --git a/docs/source/ProtoGain.output.rst b/docs/source/GainPro.output.rst
similarity index 95%
rename from docs/source/ProtoGain.output.rst
rename to docs/source/GainPro.output.rst
index 0956e1d..8181bac 100644
--- a/docs/source/ProtoGain.output.rst
+++ b/docs/source/GainPro.output.rst
@@ -1,7 +1,7 @@
Metrics Class
========================
-.. automodule:: ProtoGain.output
+.. automodule:: gainpro.output
:members:
:undoc-members:
:show-inheritance:
@@ -45,7 +45,7 @@ Methods
- CPU and RAM usage metrics.
3. Sets data_imputed and ref_data_imputed to None until values are computed.
-- create_output(cls, data, name: str)
+- create_output(self, data, name: str)
Stores model output (e.g., imputed data) in CSV files.
It saves the data to the output_folder, either overwriting existing files or appending new data.
@@ -59,4 +59,4 @@ Methods
- Reads the existing file.
- Appends new data to it.
- Ensures column integrity before saving.
- - Otherwise, saves data as a new CSV file.
\ No newline at end of file
+ - Otherwise, saves data as a new CSV file.
diff --git a/docs/source/GainPro.rst b/docs/source/GainPro.rst
new file mode 100644
index 0000000..255380e
--- /dev/null
+++ b/docs/source/GainPro.rst
@@ -0,0 +1,19 @@
+GainPro Code
+==========================
+
+In this section, we will provide a more detailed explanation of the classes used in gainpro.
+As mentioned before in the :ref:`architecture` section, gainpro is composed of six main classes
+responsible for different tasks in the processing and imputation of large proteomics datasets.
+
+.. toctree::
+ :maxdepth: 20
+
+ gainpro.dataset
+ gainpro.hypers
+ gainpro.model
+ gainpro.output
+ gainpro.generativeproteomics
+ gainpro.utils
+ gainpro.manager
+
+
diff --git a/docs/source/ProtoGain.utils.rst b/docs/source/GainPro.utils.rst
similarity index 99%
rename from docs/source/ProtoGain.utils.rst
rename to docs/source/GainPro.utils.rst
index 86b63e5..49c79c1 100644
--- a/docs/source/ProtoGain.utils.rst
+++ b/docs/source/GainPro.utils.rst
@@ -1,7 +1,7 @@
Utils Class
========================
-.. automodule:: ProtoGain.utils
+.. automodule:: gainpro.utils
:members:
:undoc-members:
:show-inheritance:
diff --git a/docs/source/Installation.rst b/docs/source/Installation.rst
index c28e177..f9ae12e 100644
--- a/docs/source/Installation.rst
+++ b/docs/source/Installation.rst
@@ -9,7 +9,7 @@ You can install the package using the following command:
.. code-block:: bash
- pip install GenerativeProteomics
+ pip install gainpro
This way, you can install the package and its dependencies in one go.
@@ -18,15 +18,15 @@ After that, you can import all the functions and classes from the package of the
GitHub
-------------------
-If you prefer to use the code of the GenerativeProteomics model directly, you can access it in our GitHub repository.
+If you prefer to use the code of the gainpro model directly, you can access it in our GitHub repository.
-https://github.com/QuantitativeBiology/GenerativeProteomics
+https://github.com/QuantitativeBiology/gainpro
In order to clone the repository, you should use the following command:
.. code-block:: bash
- git clone https://github.com/QuantitativeBiology/ProtoGain/
+ git clone https://github.com/QuantitativeBiology/GainPro/
After cloning the repository, you should create a Python environment (versions 3.10 and 3.11).
If you have Conda installed, you can use the following command:
diff --git a/docs/source/Introduction.rst b/docs/source/Introduction.rst
index c0c7e7e..a966b25 100644
--- a/docs/source/Introduction.rst
+++ b/docs/source/Introduction.rst
@@ -3,9 +3,9 @@ Introduction
-What is GenerativeProteomics?
+What is gainpro?
------------------------------
-GenerativeProteomics is a framework designed for missing data imputation and augmentation in the field of proteomics, by
+gainpro is a framework designed for missing data imputation and augmentation in the field of proteomics, by
using advanced generative models, like GAIN.
@@ -20,7 +20,7 @@ Advanced models have also been developed, but they each have limitations and can
All of these factors highlight the need to develop models and methods that can address this problem in an efficient and accurate way.
-It was with the goal of addressing the recurrent and complex problem of missing data in proteomics that GenerativeProteomics was created.
+It was with the goal of addressing the recurrent and complex problem of missing data in proteomics that gainpro was created.
diff --git a/docs/source/ProtoGain.rst b/docs/source/ProtoGain.rst
deleted file mode 100644
index 8b67953..0000000
--- a/docs/source/ProtoGain.rst
+++ /dev/null
@@ -1,19 +0,0 @@
-GenerativeProteomics Code
-==========================
-
-In this section, we will provide a more detailed explanation of the classes used in GenerativeProteomics.
-As mentioned before in the :ref:`Architecture` section, GenerativeProteomics is composed of six main classes
-responsible for different tasks in the processing and imputation of large proteomics datasets.
-
-.. toctree::
- :maxdepth: 20
-
- ProtoGain.dataset
- ProtoGain.hypers
- ProtoGain.model
- ProtoGain.output
- ProtoGain.protogain
- ProtoGain.utils
- ProtoGain.manager
-
-
diff --git a/docs/source/conf.py b/docs/source/conf.py
index b511e23..624ee3b 100644
--- a/docs/source/conf.py
+++ b/docs/source/conf.py
@@ -12,12 +12,12 @@
print("Sphynx sys.path", sys.path)
-autodoc_mock_imports = ["ProtoGain"]
+autodoc_mock_imports = ["gainpro"]
# -- Project information -----------------------------------------------------
# https://www.sphinx-doc.org/en/master/usage/configuration.html#project-information
-project = 'GenerativeProteomics'
+project = 'GainPro'
copyright = '2025, Diogo Ferreira, Emanuel Gonçalves, Jorge Ribeiro, Leandro Sobral, Rita Gama'
author = 'Diogo Ferreira, Emanuel Gonçalves, Jorge Ribeiro, Leandro Sobral, Rita Gama'
release = '0.1'
diff --git a/docs/source/How to use.rst b/docs/source/how_to_use.rst
similarity index 85%
rename from docs/source/How to use.rst
rename to docs/source/how_to_use.rst
index 2261a58..5ab1942 100644
--- a/docs/source/How to use.rst
+++ b/docs/source/how_to_use.rst
@@ -1,7 +1,7 @@
-How to use GenerativeProteomics
+How to use gainpro
=================================
-If your main goal is simply to just impute a general dataset, the most straightforward and simplest way to use GenerativeProteomics is to run:
+If your main goal is simply to just impute a general dataset, the most straightforward and simplest way to use gainpro is to run:
.. code-block:: bash
@@ -19,7 +19,7 @@ By running it in this manner, it will result in two separate training phases.
Afterwards, a proper training phase takes place using the entire dataset. An **imputed.csv** file will be created containing the imputed dataset.
However, there might be a few arguments which you may want to change. You can do this using a **parameters.json** file
-(you may find an example in ``GenerativeProteomics/breast/parameters.json``) or you can choose them directly in the command line.
+(you may find an example in ``datasets/breast/parameters.json``) or you can choose them directly in the command line.
Run with a parameters.json file:
@@ -42,7 +42,7 @@ Arguments:
- **--miss**: The percentage of values to be concealed during the evaluation run (from 0 to 1)
- **--outall**: Set this argument to 1 if you want to output every metric
- **--override**: Set this argument to 1 if you want to delete the previously created files when writing the new output
-- **--model**: Choose the model to use (None if GenerativeProteomics, otherwise provide name of the pre-trained model)
+- **--model**: Choose the model to use (None if gainpro, otherwise provide name of the pre-trained model)
If you want to assess the efficiency of the code you may provide a reference file containing a complete version of the dataset (without missing values):
diff --git a/docs/source/index.rst b/docs/source/index.rst
index 477279c..6d6b431 100644
--- a/docs/source/index.rst
+++ b/docs/source/index.rst
@@ -1,28 +1,28 @@
-.. GenerativeProteomics documentation master file, created by
+.. gainpro documentation master file, created by
sphinx-quickstart on Fri Feb 28 16:10:00 2025.
You can adapt this file completely to your liking, but it should at least
contain the root `toctree` directive.
-GenerativeProteomics documentation
+gainpro documentation
==================================
.. Add your content using ``reStructuredText`` syntax. See the
.. `reStructuredText `_
.. documentation for details.
-GenerativeProteomics is a work that was developed to address the problem of missing data in the field of proteomics.
+gainpro is a work that was developed to address the problem of missing data in the field of proteomics.
.. toctree::
:maxdepth: 14
:caption: Contents:
- Introduction
- Installation
- How to use
- Architecture
- ProtoGain
- Tests
+ introduction
+ installation
+ how_to_use
+ architecture
+ gainpro
+ tests
diff --git a/gainpro/__init__.py b/gainpro/__init__.py
new file mode 100644
index 0000000..41eea08
--- /dev/null
+++ b/gainpro/__init__.py
@@ -0,0 +1,72 @@
+"""
+GainPro
+=======
+
+A PyTorch implementation of Generative Adversarial Imputation Networks (GAIN)
+for imputing missing values in proteomics datasets.
+
+Main Classes
+------------
+- Data: Handles datasets with missing values, preprocessing, masking, and scaling
+- Params: Manages hyperparameters for model training
+- Network: Core GAIN model architecture and training logic
+- Metrics: Tracks performance metrics during training and evaluation
+- ImputationManagement: Factory for managing different imputation strategies
+
+Example Usage
+-------------
+>>> from gainpro import Data, Params, Network, Metrics
+>>> import torch
+>>> import pandas as pd
+>>>
+>>> # Load dataset
+>>> dataset_df = pd.read_csv("your_dataset.csv")
+>>> dataset = dataset_df.values
+>>>
+>>> # Configure parameters
+>>> params = Params(
+... input="your_dataset.csv",
+... output="imputed.csv",
+... num_iterations=2001,
+... )
+>>>
+>>> # Set up and train model
+>>> data = Data(dataset=dataset, miss_rate=0.2, hint_rate=0.9)
+>>> # ... define net_G, net_D ...
+>>> network = Network(hypers=params, net_G=net_G, net_D=net_D, metrics=Metrics(params))
+>>> network.train(data=data, missing_header=dataset_df.columns.tolist())
+"""
+
+__version__ = "0.2.0"
+__author__ = "QuantitativeBiology"
+
+# Core classes
+from .dataset import Data
+from .hypers import Params
+from .model import Network
+from .output import Metrics
+from .imputation_management import ImputationManagement
+
+# Utilities
+from . import utils
+
+# GAIN-DANN components (optional, for advanced usage)
+from .gain_dann_model import GainDann
+from .params_gain_dann import ParamsGainDann
+
+__all__ = [
+ # Core classes
+ "Data",
+ "Params",
+ "Network",
+ "Metrics",
+ "ImputationManagement",
+ # Utilities
+ "utils",
+ # GAIN-DANN
+ "GainDann",
+ "ParamsGainDann",
+ # Version info
+ "__version__",
+ "__author__",
+]
diff --git a/GenerativeProteomics/correlation.py b/gainpro/correlation.py
similarity index 99%
rename from GenerativeProteomics/correlation.py
rename to gainpro/correlation.py
index 596f165..de34db2 100644
--- a/GenerativeProteomics/correlation.py
+++ b/gainpro/correlation.py
@@ -7,7 +7,7 @@
import os
from datetime import datetime
-from dann_utils import inverse_transform_output
+from gainpro.dann_utils import inverse_transform_output
logging.basicConfig(level=logging.INFO)
logger = logging.getLogger(__name__)
diff --git a/GenerativeProteomics/dann_utils.py b/gainpro/dann_utils.py
similarity index 100%
rename from GenerativeProteomics/dann_utils.py
rename to gainpro/dann_utils.py
diff --git a/GenerativeProteomics/data_utils.py b/gainpro/data_utils.py
similarity index 100%
rename from GenerativeProteomics/data_utils.py
rename to gainpro/data_utils.py
diff --git a/GenerativeProteomics/dataset.py b/gainpro/dataset.py
similarity index 81%
rename from GenerativeProteomics/dataset.py
rename to gainpro/dataset.py
index c93962e..f494163 100644
--- a/GenerativeProteomics/dataset.py
+++ b/gainpro/dataset.py
@@ -39,21 +39,21 @@ def __init__(self, dataset, miss_rate, hint_rate, ref=None):
print("Number of features:", self.dataset.shape[1])
print("Missing Rate (%):", (1.0 - self.mask.mean().item()) * 100.0, "\n")
- def _create_ref(cls, miss_rate, hint_rate):
+ def _create_ref(self, miss_rate, hint_rate):
- cls.ref_mask = cls.mask.detach().clone()
- cls.ref_dataset = cls.dataset.detach().clone()
- zero_idxs = torch.nonzero(cls.mask == 1)
+ self.ref_mask = self.mask.detach().clone()
+ self.ref_dataset = self.dataset.detach().clone()
+ zero_idxs = torch.nonzero(self.mask == 1)
chance = torch.rand(len(zero_idxs))
miss = chance > miss_rate
selected_idx = zero_idxs[~miss]
for idx in selected_idx:
- cls.ref_mask[tuple(idx)] = 0
- cls.ref_dataset[tuple(idx)] = 0
+ self.ref_mask[tuple(idx)] = 0
+ self.ref_dataset[tuple(idx)] = 0
- cls.ref_hint = generate_hint(cls.ref_mask, hint_rate)
- cls.ref_dataset_scaled = torch.from_numpy(cls.scaler.transform(cls.ref_dataset))
+ self.ref_hint = generate_hint(self.ref_mask, hint_rate)
+ self.ref_dataset_scaled = torch.from_numpy(self.scaler.transform(self.ref_dataset))
def generate_hint(mask, hint_rate):
diff --git a/GenerativeProteomics/decoder.py b/gainpro/decoder.py
similarity index 100%
rename from GenerativeProteomics/decoder.py
rename to gainpro/decoder.py
diff --git a/GenerativeProteomics/domain_classifier.py b/gainpro/domain_classifier.py
similarity index 100%
rename from GenerativeProteomics/domain_classifier.py
rename to gainpro/domain_classifier.py
diff --git a/GenerativeProteomics/early_stopping.py b/gainpro/early_stopping.py
similarity index 100%
rename from GenerativeProteomics/early_stopping.py
rename to gainpro/early_stopping.py
diff --git a/GenerativeProteomics/encoder.py b/gainpro/encoder.py
similarity index 100%
rename from GenerativeProteomics/encoder.py
rename to gainpro/encoder.py
diff --git a/GenerativeProteomics/evaluation.py b/gainpro/evaluation.py
similarity index 100%
rename from GenerativeProteomics/evaluation.py
rename to gainpro/evaluation.py
diff --git a/GenerativeProteomics/gaindannmodel.py b/gainpro/gain_dann_model.py
similarity index 92%
rename from GenerativeProteomics/gaindannmodel.py
rename to gainpro/gain_dann_model.py
index c58afb9..bee4b43 100644
--- a/GenerativeProteomics/gaindannmodel.py
+++ b/gainpro/gain_dann_model.py
@@ -1,23 +1,23 @@
import torch
import torch.nn as nn
-from encoder import Encoder
-from decoder import Decoder
-from domain_classifier import DomainClassifier
-from grl import GradientReversalLayer
-from model import Network
-from hypers import Params
-from output import Metrics
+from gainpro.encoder import Encoder
+from gainpro.decoder import Decoder
+from gainpro.domain_classifier import DomainClassifier
+from gainpro.grl import GradientReversalLayer
+from gainpro.model import Network
+from gainpro.hypers import Params
+from gainpro.output import Metrics
#-----------------------------------#
# DANN GAIN model #
#-----------------------------------#
-class GAIN_DANN(nn.Module):
+class GainDann(nn.Module):
def __init__(self, protein_names: list[str],
input_dim: int, latent_dim: int, n_class: int, num_hidden_layers: int,
dann_params: dict, gain_params: Params, gain_metrics: Metrics):
- super(GAIN_DANN, self).__init__()
+ super(GainDann, self).__init__()
self.protein_names = protein_names
@@ -62,7 +62,7 @@ def __init__(self, protein_names: list[str],
def forward(self, x: torch.tensor):
"""
- Forward pass of GAIN_DANN.
+ Forward pass of GainDann.
Args:
- x (torch.tensor): Dataset to be imputed
diff --git a/gainpro/gainpro.py b/gainpro/gainpro.py
new file mode 100644
index 0000000..40d7fbf
--- /dev/null
+++ b/gainpro/gainpro.py
@@ -0,0 +1,858 @@
+"""
+GainPro - Unified command-line interface for GAIN-based imputation methods.
+
+This module provides a consolidated CLI for:
+- Basic GAIN imputation (simple Generator + Discriminator)
+- Training GAIN-DANN models (with domain adaptation)
+- Imputing with trained models
+- Downloading and using pre-trained HuggingFace models
+- Using simple imputation methods (median, etc.)
+"""
+
+import json
+import torch
+import torch.nn as nn
+import pandas as pd
+import numpy as np
+from datetime import datetime
+from pathlib import Path
+import time
+import cProfile
+import pstats
+
+# Optional visualization imports (only needed for certain features)
+try:
+ import seaborn as sns
+ import matplotlib.pyplot as plt
+ import umap.umap_ as umap
+except ImportError:
+ # These are optional dependencies for visualization features
+ sns = None
+ plt = None
+ umap = None
+
+# Model imports - use try/except to handle both relative and absolute imports
+try:
+ # Try relative imports first (when run as package module)
+ from .gain_dann_model import GainDann
+ from .model import Network
+ from .hypers import Params
+ from .output import Metrics
+ from .params_gain_dann import ParamsGainDann
+ from .data_utils import Data as DataDANN
+ from .dataset import Data
+ from .train import GainDannTrain
+ from . import utils
+ from .imputation_management import ImputationManagement
+except ImportError:
+ # Fall back to absolute imports (when run as script or in test environment)
+ from gainpro.gain_dann_model import GainDann
+ from gainpro.model import Network
+ from gainpro.hypers import Params
+ from gainpro.output import Metrics
+ from gainpro.params_gain_dann import ParamsGainDann
+ from gainpro.data_utils import Data as DataDANN
+ from gainpro.dataset import Data
+ from gainpro.train import GainDannTrain
+ from gainpro import utils
+ from gainpro.imputation_management import ImputationManagement
+from huggingface_hub import hf_hub_download
+from sklearn.preprocessing import LabelEncoder
+import sys
+
+import logging
+import click
+import os
+
+try:
+ import inquirer
+ INQUIRER_AVAILABLE = True
+except ImportError:
+ INQUIRER_AVAILABLE = False
+
+logging.basicConfig(level=logging.INFO)
+logger = logging.getLogger(__name__)
+
+
+def setup_logging(debug: bool):
+ """Configure logging level."""
+ logger.setLevel(logging.DEBUG if debug else logging.INFO)
+
+
+def load_model_metadata(checkpoint_dir: str):
+ """Load model metadata from checkpoint directory."""
+ json_path = os.path.join(checkpoint_dir, "metadata.json")
+ if not os.path.exists(json_path):
+ raise click.ClickException(f"Metadata file not found: {json_path}")
+
+ try:
+ with open(json_path, "r") as f:
+ return json.load(f)
+ except json.JSONDecodeError as e:
+ raise click.ClickException(f"Error decoding JSON: {e}")
+
+
+def load_trained_model(checkpoint_dir: str, metadata: dict):
+ """Load a trained GAIN-DANN model from checkpoint."""
+ gain_params = Params()
+ gain_metrics = Metrics(gain_params)
+
+ dann_params = {
+ "hidden_dim": metadata["params"]["hidden_dim"],
+ "dropout_rate": metadata["params"]["dropout_rate"]
+ }
+
+ model = GainDann(
+ metadata["protein_names"],
+ metadata["input_dim"],
+ latent_dim=metadata["latent_dim"],
+ n_class=metadata["n_class"],
+ num_hidden_layers=metadata["params"]["num_hidden_layers"],
+ dann_params=dann_params,
+ gain_params=gain_params,
+ gain_metrics=gain_metrics
+ )
+
+ model_path = os.path.join(checkpoint_dir, "model.pt")
+ if not os.path.isfile(model_path):
+ raise click.ClickException(f"Model file not found: {model_path}")
+
+ model.load_state_dict(torch.load(model_path, map_location=torch.device('cpu')))
+ return model
+
+
+# Click group for main command
+@click.group(context_settings={"help_option_names": ["-h", "--help"]})
+@click.option(
+ "--debug",
+ is_flag=True,
+ help="Enable debug logging",
+)
+@click.pass_context
+def cli(ctx, debug):
+ """
+ GainPro - Unified GAIN-based imputation tools for proteomics data.
+
+ This tool provides various imputation methods:
+ - Basic GAIN (Generator + Discriminator)
+ - GAIN-DANN (Domain-adaptive with Encoder/Decoder)
+ - Pre-trained HuggingFace models
+ - Simple statistical methods (median)
+ """
+ ctx.ensure_object(dict)
+ ctx.obj['debug'] = debug
+ setup_logging(debug)
+
+
+@cli.command()
+@click.option(
+ "--config",
+ "config_file",
+ type=click.Path(exists=True),
+ default="configs/params_gain_dann.json",
+ help="Path to GAIN-DANN configuration file",
+ show_default=True,
+)
+@click.option(
+ "--save/--no-save",
+ default=False,
+ help="Save trained model checkpoint",
+)
+def train(config_file, save):
+ """
+ Train a GAIN-DANN model on your dataset.
+
+ Example:
+
+ gainpro train --config configs/params_gain_dann.json --save
+ """
+ logger.info("Starting GAIN-DANN training...")
+
+ params_gain_dann = ParamsGainDann.read_hyperparameters(config_file)
+ params = params_gain_dann.to_dict()
+
+ # Read dataset - use DataDANN for GAIN-DANN models
+ if params_gain_dann.path_dataset_missing:
+ logger.info(f"Loading dataset with missing values: {params_gain_dann.path_dataset_missing}")
+ dataset_missing = pd.read_csv(params_gain_dann.path_dataset_missing, index_col=0)
+ dataset_missing = dataset_missing.iloc[:, 8500:] # TODO: Remove start_col hardcoding
+ data = DataDANN(
+ dataset_path=params_gain_dann.path_dataset,
+ dataset_missing=dataset_missing,
+ start_col=8500
+ )
+ else:
+ data = DataDANN(
+ dataset_path=params_gain_dann.path_dataset,
+ miss_rate=params["miss_rate"],
+ start_col=8500
+ )
+
+ logger.info(f"Early stop patience: {params_gain_dann['early_stop_patience']}")
+ train_obj = GainDannTrain(
+ data,
+ params,
+ early_stop_patience=params_gain_dann["early_stop_patience"],
+ save_model=save
+ )
+ train_obj.train()
+
+ click.echo("Training completed successfully!")
+
+
+@cli.command()
+@click.option(
+ "--checkpoint",
+ "checkpoint_dir",
+ type=click.Path(exists=True, file_okay=False, dir_okay=True),
+ required=True,
+ help="Path to model checkpoint directory",
+)
+@click.option(
+ "--input",
+ "input_file",
+ type=click.Path(exists=True),
+ required=True,
+ help="Path to input CSV file with missing values",
+)
+@click.option(
+ "--output",
+ "output_file",
+ type=click.Path(),
+ default="imputed.csv",
+ help="Path to output CSV file",
+ show_default=True,
+)
+@click.option(
+ "--miss-rate",
+ type=float,
+ default=0.1,
+ help="Missing rate for evaluation (only used if no missing values in input)",
+ show_default=True,
+)
+def impute(checkpoint_dir, input_file, output_file, miss_rate):
+ """
+ Impute missing values using a trained GAIN-DANN model.
+
+ Example:
+
+ gainpro impute --checkpoint checkpoints/2024-01-01_12:00 --input data.csv --output imputed.csv
+ """
+ logger.info("Loading trained model...")
+
+ metadata = load_model_metadata(checkpoint_dir)
+ model = load_trained_model(checkpoint_dir, metadata)
+ model.eval()
+
+ # Read dataset
+ df = pd.read_csv(input_file, index_col=0)
+
+ # Reduce to common proteins
+ common_proteins = set(model.protein_names) & set(df.columns)
+ df = df.loc[:, list(common_proteins)]
+ logger.info(f"Using {len(common_proteins)} common proteins")
+
+ # Create data object - use DataDANN for GAIN-DANN models
+ data = DataDANN(dataset=df, miss_rate=miss_rate, start_col=0)
+ incomplete_data = data.dataset_missing
+
+ # Pad with NaNs for model compatibility
+ padded_data = incomplete_data.reindex(columns=model.protein_names)
+
+ # Transform to tensor
+ model_input = torch.tensor(padded_data.values, dtype=torch.float32)
+
+ # Impute
+ logger.info("Running imputation...")
+ with torch.no_grad():
+ imputed_data, _ = model(model_input)
+
+ # Retrieve only original proteins
+ imputed_data = pd.DataFrame(imputed_data.numpy(), index=incomplete_data.index, columns=model.protein_names)
+ imputed_data = imputed_data.loc[:, list(common_proteins)]
+
+ # Scale back to real space
+ imputed_data_real_values = data.scaler.inverse_transform(imputed_data.values)
+ imputed_data_real = pd.DataFrame(
+ imputed_data_real_values,
+ index=imputed_data.index,
+ columns=imputed_data.columns
+ )
+
+ # Save output
+ imputed_data_real.to_csv(output_file)
+ click.echo(f"Imputation completed! Results saved to {output_file}")
+
+
+@cli.command()
+@click.option(
+ "--input",
+ "input_file",
+ type=click.Path(exists=True),
+ required=True,
+ help="Path to input CSV file with missing values",
+)
+@click.option(
+ "--output",
+ "output_file",
+ type=click.Path(),
+ default="imputed.csv",
+ help="Path to output CSV file",
+ show_default=True,
+)
+@click.option(
+ "--model-id",
+ default="QuantitativeBiology/GAIN_DANN_model",
+ help="HuggingFace model repository ID (must be a GAIN-DANN model with modeling_gain_dann.py file)",
+ show_default=True,
+)
+def download(input_file, output_file, model_id):
+ """
+ Download a pre-trained GAIN-DANN model from HuggingFace and perform imputation.
+
+ NOTE: This command is specifically designed for GAIN-DANN models. It expects:
+ - A config.json file with model configuration
+ - A pytorch_model.bin file with model weights
+ - A modeling_gain_dann.py file with the model architecture class
+
+ The model must implement the GainDANN interface with forward() returning
+ (x_reconstructed, x_domain) tuples. Other model types are not supported.
+
+ Example:
+
+ gainpro download --input data.csv --output imputed.csv
+ """
+ logger.info(f"Downloading GAIN-DANN model from HuggingFace: {model_id}")
+ logger.warning(
+ "NOTE: This command only works with GAIN-DANN models that include "
+ "modeling_gain_dann.py. Other model types are not supported."
+ )
+
+ save_dir = "./GAIN_DANN_model"
+ os.makedirs(save_dir, exist_ok=True)
+
+ # Download files from HuggingFace
+ # NOTE: This is specific to GAIN-DANN model structure
+ logger.info("Downloading model files...")
+ try:
+ config_path = hf_hub_download(
+ repo_id=model_id,
+ filename="config.json",
+ cache_dir=save_dir
+ )
+ weights_path = hf_hub_download(
+ repo_id=model_id,
+ filename="pytorch_model.bin",
+ cache_dir=save_dir
+ )
+ model_path = hf_hub_download(
+ repo_id=model_id,
+ filename="modeling_gain_dann.py",
+ cache_dir=save_dir
+ )
+ except Exception as e:
+ raise click.ClickException(
+ f"Failed to download GAIN-DANN model files from {model_id}. "
+ f"Ensure the repository contains config.json, pytorch_model.bin, "
+ f"and modeling_gain_dann.py files. Error: {e}"
+ )
+
+ # Add directory to Python path to import the model
+ directory = os.path.dirname(model_path)
+ if directory not in sys.path:
+ sys.path.append(directory)
+
+ # Import model classes (GAIN-DANN specific)
+ try:
+ from modeling_gain_dann import GainDANNConfig, GainDANN
+ except ImportError as e:
+ raise click.ClickException(
+ f"Failed to import GAIN-DANN model classes from modeling_gain_dann.py. "
+ f"This command only works with GAIN-DANN models. Error: {e}"
+ )
+
+ logger.info("Loading model configuration...")
+
+ # Load config
+ with open(config_path) as f:
+ cfg = json.load(f)
+
+ # Read input data
+ df = pd.read_csv(input_file)
+
+ # Extract data (assuming first column might be index/ID, skip it)
+ if df.shape[1] > 1:
+ data_df = df.iloc[:, 1:] if 'Project' in df.columns else df
+ else:
+ data_df = df
+
+ input_dim = data_df.shape[1]
+ logger.info(f"Input dimension: {input_dim}")
+
+ cfg['input_dim'] = input_dim
+ config = GainDANNConfig(**cfg)
+ model = GainDANN(config)
+
+ # Load model weights
+ logger.info("Loading model weights...")
+ state_dict = torch.load(weights_path, map_location="cpu")
+
+ # Add "model." prefix to keys for HuggingFace compatibility
+ renamed_state_dict = {f"model.{k}": v for k, v in state_dict.items()}
+ model.load_state_dict(renamed_state_dict)
+ model.eval()
+
+ # Prepare data
+ if 'Project' in data_df.columns:
+ label_encoder = LabelEncoder()
+ data_df['Project'] = label_encoder.fit_transform(data_df['Project'])
+
+ x = torch.tensor(data_df.values, dtype=torch.float32)
+
+ # Perform imputation (GAIN-DANN specific: returns reconstructed data and domain predictions)
+ logger.info("Running imputation...")
+ with torch.no_grad():
+ try:
+ x_reconstructed, x_domain = model(x)
+ except (ValueError, TypeError) as e:
+ raise click.ClickException(
+ f"Model output format not recognized. This command expects GAIN-DANN models "
+ f"that return (x_reconstructed, x_domain) tuples. Error: {e}"
+ )
+
+ # Convert to DataFrame and save
+ result_df = pd.DataFrame(x_reconstructed.numpy(), columns=data_df.columns if hasattr(data_df, 'columns') else None)
+
+ # If original DataFrame had index, preserve it
+ if df.index.name is not None or len(df.index) != len(result_df):
+ result_df.index = df.index
+
+ result_df.to_csv(output_file, index=True)
+
+ # Save domain predictions (GAIN-DANN specific feature)
+ domain_file = output_file.replace(".csv", "_domain.csv")
+ pd.DataFrame(x_domain.numpy()).to_csv(domain_file, index=False)
+
+ click.echo(f"Imputation completed! Results saved to {output_file}")
+ click.echo(f"Domain predictions saved to {domain_file}")
+
+
+@cli.command()
+@click.option(
+ "--input",
+ "input_file",
+ type=click.Path(exists=True),
+ required=True,
+ help="Path to input CSV file with missing values",
+)
+@click.option(
+ "--output",
+ "output_file",
+ type=click.Path(),
+ default="imputed.csv",
+ help="Path to output CSV file",
+ show_default=True,
+)
+def median(input_file, output_file):
+ """
+ Perform median imputation on the dataset.
+
+ Replaces missing values with the median of each column.
+
+ Example:
+
+ gainpro median --input data.csv --output imputed.csv
+ """
+ logger.info("Performing median imputation...")
+
+ try:
+ df = pd.read_csv(input_file)
+ df_imputed = df.copy()
+
+ # Select numeric columns only
+ num_cols = df_imputed.select_dtypes(include=[np.number]).columns
+
+ # Replace 0 with NaN (common representation of missing values)
+ df_imputed[num_cols] = df_imputed[num_cols].astype(float).replace(0, np.nan)
+
+ # Calculate column medians
+ col_medians = df_imputed[num_cols].median().fillna(0.0)
+
+ # Fill missing values with medians
+ df_imputed[num_cols] = df_imputed[num_cols].fillna(col_medians)
+
+ # Save output
+ df_imputed.to_csv(output_file, index=False)
+ click.echo(f"Median imputation completed! Results saved to {output_file}")
+ except Exception as e:
+ logger.error(f"Error during median imputation: {e}")
+ raise click.ClickException(f"Imputation failed: {e}")
+
+
+@cli.command()
+@click.option(
+ "-i",
+ "--input",
+ "missing_file",
+ type=click.Path(exists=True),
+ required=True,
+ help="Path to missing data file",
+)
+@click.option(
+ "-o",
+ "--output",
+ "output_file",
+ default="imputed",
+ help="Name of output file",
+ show_default=True,
+)
+@click.option(
+ "--ref",
+ "ref_file",
+ type=click.Path(exists=True),
+ help="Path to a reference (complete) dataset",
+)
+@click.option(
+ "--ofolder",
+ "output_folder",
+ default=lambda: os.path.join(os.getcwd(), "results"),
+ help="Path to output folder",
+ show_default=True,
+)
+@click.option(
+ "--it",
+ "num_iterations",
+ type=int,
+ default=2001,
+ help="Number of iterations",
+ show_default=True,
+)
+@click.option(
+ "--batchsize",
+ "batch_size",
+ type=int,
+ default=128,
+ help="Batch size",
+ show_default=True,
+)
+@click.option(
+ "--alpha",
+ type=float,
+ default=10.0,
+ help="Alpha parameter",
+ show_default=True,
+)
+@click.option(
+ "--miss",
+ "miss_rate",
+ type=float,
+ default=0.1,
+ help="Missing rate",
+ show_default=True,
+)
+@click.option(
+ "--hint",
+ "hint_rate",
+ type=float,
+ default=0.9,
+ help="Hint rate",
+ show_default=True,
+)
+@click.option(
+ "--lrd",
+ "lr_D",
+ type=float,
+ default=0.001,
+ help="Learning rate for the discriminator",
+ show_default=True,
+)
+@click.option(
+ "--lrg",
+ "lr_G",
+ type=float,
+ default=0.001,
+ help="Learning rate for the generator",
+ show_default=True,
+)
+@click.option(
+ "--parameters",
+ "parameters_file",
+ type=click.Path(exists=True),
+ help="Load a parameters.json file",
+)
+@click.option(
+ "--override",
+ type=int,
+ default=0,
+ help="Override previous files (1 to override, 0 otherwise)",
+ show_default=True,
+)
+@click.option(
+ "--outall",
+ "output_all",
+ type=int,
+ default=0,
+ help="Output all files (1 to output all, 0 otherwise)",
+ show_default=True,
+)
+@click.option(
+ "--model",
+ type=str,
+ help="Custom imputation model name (must be registered via ImputationManagement)",
+)
+def gain(
+ missing_file,
+ output_file,
+ ref_file,
+ output_folder,
+ num_iterations,
+ batch_size,
+ alpha,
+ miss_rate,
+ hint_rate,
+ lr_D,
+ lr_G,
+ parameters_file,
+ override,
+ output_all,
+ model,
+):
+ """
+ Perform basic GAIN (Generative Adversarial Imputation Network) imputation.
+
+ This command uses a simple Generator + Discriminator architecture for
+ general-purpose missing value imputation. For domain-adaptive imputation,
+ use 'gainpro train' and 'gainpro impute' commands.
+
+ Examples:
+
+ gainpro gain -i data.csv
+ gainpro gain -i data.csv --ref reference.csv --it 3000
+ gainpro gain --parameters configs/params_gain.json
+ """
+ start_time = time.time()
+
+ with cProfile.Profile() as profile:
+ # Load parameters from file if provided
+ if parameters_file is not None:
+ params = Params.read_hyperparameters(parameters_file)
+ missing_file = params.input
+ ref_file = params.ref
+ output_folder = params.output_folder
+ # Extract only variables that are used directly (not through params)
+ miss_rate = params.miss_rate
+ hint_rate = params.hint_rate
+ override = params.override
+ else:
+ params = Params(
+ missing_file,
+ output_file,
+ ref_file,
+ output_folder,
+ None,
+ num_iterations,
+ batch_size,
+ alpha,
+ miss_rate,
+ hint_rate,
+ lr_D,
+ lr_G,
+ override,
+ output_all,
+ )
+
+ # Log training parameters
+ logger.info(f"Training parameters:")
+ logger.info(f" - Input file: {missing_file}")
+ logger.info(f" - Output file: {params.output}")
+ logger.info(f" - Iterations: {params.num_iterations}")
+ logger.info(f" - Batch size: {params.batch_size}")
+ logger.info(f" - Alpha: {params.alpha}")
+ logger.info(f" - Missing rate: {params.miss_rate}")
+ logger.info(f" - Hint rate: {params.hint_rate}")
+ logger.info(f" - Learning rate (D): {params.lr_D}")
+ logger.info(f" - Learning rate (G): {params.lr_G}")
+ logger.info(f" - Output folder: {output_folder}")
+
+ # Create output folder
+ if not os.path.exists(output_folder):
+ os.makedirs(output_folder)
+
+ # Handle custom model via ImputationManagement
+ if model is not None:
+ df_missing = pd.read_csv(missing_file)
+ imputation_management = ImputationManagement(model, df_missing, missing_file)
+ imputation_management.run_model(model)
+ click.echo("Imputation completed using custom model.")
+ return
+
+ # Load and process input data
+ if missing_file.endswith(".csv"):
+ df_missing = pd.read_csv(missing_file)
+ missing = df_missing.values
+ missing_header = df_missing.columns.tolist()
+ params.update_hypers(header=missing_header)
+ elif missing_file.endswith(".tsv"):
+ df_missing = utils.build_protein_matrix(missing_file)
+ missing = df_missing.values
+ missing_header = df_missing.columns.tolist()
+ params.update_hypers(header=missing_header)
+ elif missing_file.endswith(".parquet"):
+ df_missing = utils.handle_parquet(missing_file)
+ missing = df_missing.to_numpy()
+ missing_header = df_missing.columns
+ params.update_hypers(header=missing_header)
+ else:
+ raise click.ClickException("Unsupported file format. Supported: .csv, .tsv, .parquet")
+
+ # Build model architecture
+ dim = missing.shape[1]
+ train_size = missing.shape[0]
+ h_dim1 = dim
+ h_dim2 = dim
+
+ net_G = nn.Sequential(
+ nn.Linear(dim * 2, h_dim1),
+ nn.ReLU(),
+ nn.Linear(h_dim1, h_dim2),
+ nn.ReLU(),
+ nn.Linear(h_dim2, dim),
+ nn.Sigmoid(),
+ )
+
+ net_D = nn.Sequential(
+ nn.Linear(dim * 2, h_dim1),
+ nn.ReLU(),
+ nn.Linear(h_dim1, h_dim2),
+ nn.ReLU(),
+ nn.Linear(h_dim2, dim),
+ nn.Sigmoid(),
+ )
+
+ # Initialize network and metrics
+ metrics = Metrics(params)
+ network = Network(hypers=params, net_G=net_G, net_D=net_D, metrics=metrics)
+
+ # Train with or without reference
+ if ref_file is not None:
+ logger.info("Training with reference dataset...")
+ df_ref = pd.read_csv(ref_file)
+ ref = df_ref.values
+
+ if dim != ref.shape[1]:
+ raise click.ClickException(
+ f"Mismatch in number of features: input has {dim}, reference has {ref.shape[1]}"
+ )
+ elif train_size != ref.shape[0]:
+ raise click.ClickException(
+ f"Mismatch in number of samples: input has {train_size}, reference has {ref.shape[0]}"
+ )
+
+ data = Data(missing, miss_rate, hint_rate, ref)
+ network.train_ref(data, missing_header)
+ else:
+ logger.info("Training without reference (evaluation + training mode)...")
+ data = Data(missing, miss_rate, hint_rate)
+ network.evaluate(data, missing_header)
+ network.train(data, missing_header)
+
+ # Save execution time
+ run_time = time.time() - start_time
+ file_path = os.path.join(output_folder, "run_time.csv")
+
+ if override == 1:
+ pd.DataFrame([run_time]).to_csv(file_path, index=False)
+ else:
+ if os.path.exists(file_path):
+ with open(file_path, "a") as f:
+ f.write(str(run_time) + "\n")
+ else:
+ pd.DataFrame([run_time]).to_csv(file_path, index=False)
+
+ click.echo(f"\n--- Execution time: {run_time:.2f} seconds ---\n")
+
+ # Save profiling results
+ results = pstats.Stats(profile)
+ results.sort_stats(pstats.SortKey.TIME)
+ results.dump_stats(os.path.join(output_folder, "results.prof"))
+
+
+# Legacy function for backward compatibility
+def list_checkpoints():
+ """List available checkpoint directories."""
+ checkpoint_root = "checkpoints"
+ if not os.path.exists(checkpoint_root):
+ return []
+ return sorted([
+ d for d in os.listdir(checkpoint_root)
+ if os.path.isdir(os.path.join(checkpoint_root, d))
+ ])
+
+
+def select_checkpoint_interactively():
+ """Interactively select a checkpoint."""
+ checkpoints = list_checkpoints()
+ if not checkpoints:
+ raise FileNotFoundError("No checkpoints found.")
+
+ if not INQUIRER_AVAILABLE:
+ click.echo("Available checkpoints:")
+ for i, cp in enumerate(checkpoints, 1):
+ click.echo(f" {i}. {cp}")
+ raise click.ClickException(
+ "Please specify checkpoint with --checkpoint flag. "
+ "Install 'inquirer' for interactive selection."
+ )
+
+ question = [
+ inquirer.List("timestamp", message="Select a checkpoint to load", choices=checkpoints)
+ ]
+ answer = inquirer.prompt(question)
+ return answer["timestamp"]
+
+
+# Main entry point
+def main():
+ """Main entry point for the gainpro CLI."""
+ cli()
+
+
+# Backward compatibility wrapper for 'gain' command
+def gain_main():
+ """
+ Backward compatibility entry point for the deprecated 'gain' command.
+
+ This wrapper invokes 'gainpro gain' subcommand to maintain backward compatibility.
+ """
+ import sys
+
+ # Show deprecation warning
+ click.echo(
+ "⚠️ WARNING: The standalone 'gain' command is deprecated and will be "
+ "removed in version 0.3.0.\n"
+ " Please migrate to 'gainpro gain' instead. The functionality is identical.\n"
+ " For documentation and examples, see: "
+ "https://github.com/bigbio/GainPro/blob/main/README.md\n",
+ err=True
+ )
+
+ # Modify sys.argv to route to the 'gain' subcommand
+ # When called as 'gain', sys.argv[0] is the entry point script
+ # We need to insert 'gain' as the subcommand argument
+ original_argv = sys.argv[:]
+ # Insert 'gain' as the first argument (subcommand) if not already present
+ if len(sys.argv) > 1 and sys.argv[1] != 'gain':
+ sys.argv = [sys.argv[0], 'gain'] + sys.argv[1:]
+ elif len(sys.argv) == 1:
+ # Just 'gain' was called, show help
+ sys.argv = [sys.argv[0], 'gain', '--help']
+ # If sys.argv[1] is already 'gain', keep it as is
+
+ try:
+ cli()
+ finally:
+ sys.argv = original_argv
+
+
+if __name__ == "__main__":
+ main()
diff --git a/GenerativeProteomics/grl.py b/gainpro/grl.py
similarity index 100%
rename from GenerativeProteomics/grl.py
rename to gainpro/grl.py
diff --git a/GenerativeProteomics/hypers.py b/gainpro/hypers.py
similarity index 100%
rename from GenerativeProteomics/hypers.py
rename to gainpro/hypers.py
diff --git a/GenerativeProteomics/HypersOptimization.py b/gainpro/hypers_optimization.py
similarity index 96%
rename from GenerativeProteomics/HypersOptimization.py
rename to gainpro/hypers_optimization.py
index 09d756b..c4642aa 100644
--- a/GenerativeProteomics/HypersOptimization.py
+++ b/gainpro/hypers_optimization.py
@@ -5,9 +5,9 @@
import matplotlib.pyplot as plt
# from models import plot_folder
-from train import GainDannTrain
-from paramsgaindann import ParamsGainDann
-from data_utils import Data
+from gainpro.train import GainDannTrain
+from gainpro.params_gain_dann import ParamsGainDann
+from gainpro.data_utils import Data
class OptunaOptimization:
@@ -98,7 +98,7 @@ def sample_params(self, trial):
best_hypers.update_hypers(best_trial.params)
path = f"{results_folder}/optuna_{study_name}_best_hypers.json"
- best_hypers.toJSON(path)
+ best_hypers.to_json(path)
# with open(f"{results_folder}/optuna_{study_name}_best_hypers.json", "w") as f:
# json.dump(best_hypers, f, indent=2)
diff --git a/gainpro/imputation_management.py b/gainpro/imputation_management.py
new file mode 100644
index 0000000..1078891
--- /dev/null
+++ b/gainpro/imputation_management.py
@@ -0,0 +1,47 @@
+class ImputationManagement:
+ """
+ Factory class for managing custom imputation methods.
+
+ This class allows users to register and use custom imputation functions.
+ For built-in methods, use the 'gainpro' command-line tool instead:
+ - gainpro median: for median imputation
+ - gainpro download: for HuggingFace models
+ """
+ def __init__ (self, model, df_missing, missing_file_path):
+ self.model = model
+ self.df = df_missing
+ self.missing = missing_file_path
+ self.dict_imputation_methods = {}
+
+
+ def add_method(self, model, fn):
+ if model in self.dict_imputation_methods:
+ raise SystemExit ("Method already exists")
+ else:
+ self.dict_imputation_methods.update({model:fn})
+
+
+ def run_model(self, model):
+ if model not in self.dict_imputation_methods:
+ raise SystemExit (f"Unknown model called {model}, Models available are: {','.join(self.dict_imputation_methods)}")
+ else:
+ method = self.dict_imputation_methods[model]
+ # Handle both callable functions and objects with .run() method
+ if callable(method) and not hasattr(method, 'run'):
+ # It's a plain function, call it directly
+ return method(self.df)
+ elif hasattr(method, 'run'):
+ # It's an object with a .run() method
+ return method.run(self.df)
+ else:
+ raise SystemExit(f"Invalid imputation method: {model} must be callable or have a .run() method")
+
+
+
+
+
+
+
+
+
+
diff --git a/GenerativeProteomics/metrics.py b/gainpro/metrics.py
similarity index 100%
rename from GenerativeProteomics/metrics.py
rename to gainpro/metrics.py
diff --git a/GenerativeProteomics/model.py b/gainpro/model.py
similarity index 54%
rename from GenerativeProteomics/model.py
rename to gainpro/model.py
index 2371b53..3760d6c 100644
--- a/GenerativeProteomics/model.py
+++ b/gainpro/model.py
@@ -1,13 +1,13 @@
-from hypers import Params
-from dataset import Data
-from output import Metrics
+from gainpro.hypers import Params
+from gainpro.dataset import Data
+from gainpro.output import Metrics
+from gainpro import utils
import torch
from torch import nn
import numpy as np
from tqdm import tqdm
-import utils
import psutil
from torchinfo import summary
@@ -46,7 +46,7 @@ def __init__(self, hypers: Params, net_G, net_D, metrics: Metrics):
# print(summary(net_G))
- def generate_sample(cls, data, mask):
+ def generate_sample(self, data, mask):
dim = data.shape[1]
size = data.shape[0]
@@ -54,29 +54,29 @@ def generate_sample(cls, data, mask):
missing_data_with_noise = mask * data + (1 - mask) * Z
input_G = torch.cat((missing_data_with_noise, mask), 1).float()
- return cls.net_G(input_G)
+ return self.net_G(input_G)
- def impute(cls, data: Data):
- sample_G = cls.generate_sample(data.dataset_scaled, data.mask)
+ def impute(self, data: Data):
+ sample_G = self.generate_sample(data.dataset_scaled, data.mask)
data_imputed_scaled = data.dataset_scaled * data.mask + sample_G * (
1 - data.mask
)
- cls.metrics.data_imputed = data.scaler.inverse_transform(
+ self.metrics.data_imputed = data.scaler.inverse_transform(
data_imputed_scaled.detach().numpy()
)
utils.create_csv(
- cls.metrics.data_imputed,
- f"{cls.hypers.output_folder}{cls.hypers.output}",
- cls.hypers.header,
+ self.metrics.data_imputed,
+ f"{self.hypers.output_folder}{self.hypers.output}",
+ self.hypers.header,
)
- def _evaluate_impute(cls, data: Data):
- sample_G = cls.generate_sample(data.ref_dataset_scaled, data.ref_mask)
+ def _evaluate_impute(self, data: Data):
+ sample_G = self.generate_sample(data.ref_dataset_scaled, data.ref_mask)
data_imputed_scaled = data.ref_dataset_scaled * data.ref_mask + sample_G * (
1 - data.ref_mask
)
- cls.metrics.ref_data_imputed = data.scaler.inverse_transform(
+ self.metrics.ref_data_imputed = data.scaler.inverse_transform(
data_imputed_scaled.detach().numpy()
)
@@ -87,7 +87,7 @@ def _evaluate_impute(cls, data: Data):
ref_imputed[i] = np.array(
[
data.dataset[tuple(id)],
- cls.metrics.ref_data_imputed[tuple(id)],
+ self.metrics.ref_data_imputed[tuple(id)],
id[0],
id[1],
]
@@ -95,22 +95,22 @@ def _evaluate_impute(cls, data: Data):
utils.create_csv(
ref_imputed,
- f"{cls.hypers.output_folder}test_imputed",
+ f"{self.hypers.output_folder}test_imputed",
["original", "imputed", "sample", "feature"],
)
- def _update_G(cls, batch, mask, hint, Z, loss):
+ def _update_G(self, batch, mask, hint, Z, loss):
loss_mse = nn.MSELoss(reduction="none")
ones = torch.ones_like(batch)
new_X = mask * batch + (1 - mask) * Z
input_G = torch.cat((new_X, mask), 1).float()
- sample_G = cls.net_G(input_G)
+ sample_G = self.net_G(input_G)
fake_X = new_X * mask + sample_G * (1 - mask)
fake_input_D = torch.cat((fake_X, hint), 1).float()
- fake_Y = cls.net_D(fake_input_D)
+ fake_Y = self.net_D(fake_input_D)
# print(batch, mask, ones.reshape(fake_Y.shape), fake_Y, loss(fake_Y, ones.reshape(fake_Y.shape).float()) * (1-mask), (loss(fake_Y, ones.reshape(fake_Y.shape).float()) * (1-mask)).mean())
loss_G_entropy = (
@@ -120,37 +120,37 @@ def _update_G(cls, batch, mask, hint, Z, loss):
loss_mse((sample_G * mask).float(), (batch * mask).float())
).mean()
- loss_G = loss_G_entropy + cls.hypers.alpha * loss_G_mse
+ loss_G = loss_G_entropy + self.hypers.alpha * loss_G_mse
- cls.optimizer_G.zero_grad()
+ self.optimizer_G.zero_grad()
loss_G.backward()
- cls.optimizer_G.step()
+ self.optimizer_G.step()
return loss_G
- def _update_D(cls, batch, mask, hint, Z, loss):
+ def _update_D(self, batch, mask, hint, Z, loss):
new_X = mask * batch + (1 - mask) * Z
input_G = torch.cat((new_X, mask), 1).float()
- sample_G = cls.net_G(input_G)
+ sample_G = self.net_G(input_G)
fake_X = new_X * mask + sample_G * (1 - mask)
fake_input_D = torch.cat((fake_X.detach(), hint), 1).float()
- fake_Y = cls.net_D(fake_input_D)
+ fake_Y = self.net_D(fake_input_D)
loss_D = (loss(fake_Y.float(), mask.float())).mean()
- cls.optimizer_D.zero_grad()
+ self.optimizer_D.zero_grad()
loss_D.backward()
- cls.optimizer_D.step()
+ self.optimizer_D.step()
return loss_D
- def train_ref(cls, data: Data, missing_header):
+ def train_ref(self, data: Data, missing_header):
dim = data.dataset_scaled.shape[1]
train_size = data.dataset_scaled.shape[0]
- if train_size < cls.hypers.batch_size:
- cls.hypers.batch_size = train_size
+ if train_size < self.hypers.batch_size:
+ self.hypers.batch_size = train_size
print(
"Batch size is larger than the number of samples\nReducing batch size to the number of samples\n"
)
@@ -159,68 +159,68 @@ def train_ref(cls, data: Data, missing_header):
loss = nn.BCELoss(reduction="none")
loss_mse = nn.MSELoss(reduction="none")
- pbar = tqdm(range(cls.hypers.num_iterations))
+ pbar = tqdm(range(self.hypers.num_iterations))
for it in pbar:
- mb_idx = utils.sample_idx(train_size, cls.hypers.batch_size)
+ mb_idx = utils.sample_idx(train_size, self.hypers.batch_size)
batch = data.dataset_scaled[mb_idx].detach().clone()
mask_batch = data.mask[mb_idx].detach().clone()
hint_batch = data.hint[mb_idx].detach().clone()
ref_batch = data.ref_dataset_scaled[mb_idx].detach().clone()
- Z = torch.rand((cls.hypers.batch_size, dim)) * 0.01
- cls.metrics.loss_D[it] = cls._update_D(
+ Z = torch.rand((self.hypers.batch_size, dim)) * 0.01
+ self.metrics.loss_D[it] = self._update_D(
batch, mask_batch, hint_batch, Z, loss
)
- cls.metrics.loss_G[it] = cls._update_G(
+ self.metrics.loss_G[it] = self._update_G(
batch, mask_batch, hint_batch, Z, loss
)
- sample_G = cls.generate_sample(batch, mask_batch)
+ sample_G = self.generate_sample(batch, mask_batch)
- cls.metrics.loss_MSE_train[it] = (
+ self.metrics.loss_MSE_train[it] = (
loss_mse(mask_batch * batch, mask_batch * sample_G)
).mean()
- cls.metrics.loss_MSE_test[it] = (
+ self.metrics.loss_MSE_test[it] = (
loss_mse((1 - mask_batch) * ref_batch, (1 - mask_batch) * sample_G)
).mean() / (1 - mask_batch).mean()
if it % 100 == 0:
- s = f"{it}: loss D={cls.metrics.loss_D[it]: .3f} loss G={cls.metrics.loss_G[it]: .3f} rmse train={np.sqrt(cls.metrics.loss_MSE_train[it]): .4f} rmse test={np.sqrt(cls.metrics.loss_MSE_test[it]): .3f}"
+ s = f"{it}: loss D={self.metrics.loss_D[it]: .3f} loss G={self.metrics.loss_G[it]: .3f} rmse train={np.sqrt(self.metrics.loss_MSE_train[it]): .4f} rmse test={np.sqrt(self.metrics.loss_MSE_test[it]): .3f}"
pbar.clear()
pbar.set_description(s)
- cls.metrics.cpu[it] = psutil.cpu_percent()
- cls.metrics.ram[it] = psutil.virtual_memory()[3] / 1000000000
- cls.metrics.ram_percentage[it] = psutil.virtual_memory()[2]
+ self.metrics.cpu[it] = psutil.cpu_percent()
+ self.metrics.ram[it] = psutil.virtual_memory()[3] / 1000000000
+ self.metrics.ram_percentage[it] = psutil.virtual_memory()[2]
- cls.impute(data)
+ self.impute(data)
- if cls.hypers.output_all == 1:
+ if self.hypers.output_all == 1:
utils.output(
- cls.metrics.data_imputed,
- cls.hypers.output_folder,
- cls.hypers.output,
+ self.metrics.data_imputed,
+ self.hypers.output_folder,
+ self.hypers.output,
missing_header,
- cls.metrics.loss_D,
- cls.metrics.loss_G,
- cls.metrics.loss_MSE_train,
- cls.metrics.loss_MSE_test,
- cls.metrics.cpu,
- cls.metrics.ram,
- cls.metrics.ram_percentage,
- cls.hypers.override,
+ self.metrics.loss_D,
+ self.metrics.loss_G,
+ self.metrics.loss_MSE_train,
+ self.metrics.loss_MSE_test,
+ self.metrics.cpu,
+ self.metrics.ram,
+ self.metrics.ram_percentage,
+ self.hypers.override,
)
- def evaluate(cls, data: Data, missing_header):
+ def evaluate(self, data: Data, missing_header):
dim = data.ref_dataset_scaled.shape[1]
train_size = data.ref_dataset_scaled.shape[0]
- if train_size < cls.hypers.batch_size:
- cls.hypers.batch_size = train_size
+ if train_size < self.hypers.batch_size:
+ self.hypers.batch_size = train_size
print(
"\nBatch size is larger than the number of samples\nReducing batch size to the number of samples\n"
)
@@ -229,29 +229,29 @@ def evaluate(cls, data: Data, missing_header):
loss = nn.BCELoss(reduction="none")
loss_mse = nn.MSELoss(reduction="none")
- pbar = tqdm(range(cls.hypers.num_iterations))
+ pbar = tqdm(range(self.hypers.num_iterations))
for it in pbar:
- mb_idx = utils.sample_idx(train_size, cls.hypers.batch_size)
+ mb_idx = utils.sample_idx(train_size, self.hypers.batch_size)
train_batch = data.ref_dataset_scaled[mb_idx].detach().clone()
train_mask_batch = data.ref_mask[mb_idx].detach().clone()
train_hint_batch = data.ref_hint[mb_idx].detach().clone()
test_batch = data.dataset_scaled[mb_idx].detach().clone()
test_mask_batch = data.mask[mb_idx].detach().clone()
- Z = torch.rand((cls.hypers.batch_size, dim)) * 0.01
- cls.metrics.loss_D_evaluate[it] = cls._update_D(
+ Z = torch.rand((self.hypers.batch_size, dim)) * 0.01
+ self.metrics.loss_D_evaluate[it] = self._update_D(
train_batch, train_mask_batch, train_hint_batch, Z, loss
)
- cls.metrics.loss_G_evaluate[it] = cls._update_G(
+ self.metrics.loss_G_evaluate[it] = self._update_G(
train_batch, train_mask_batch, train_hint_batch, Z, loss
)
- sample_G = cls.generate_sample(train_batch, train_mask_batch)
+ sample_G = self.generate_sample(train_batch, train_mask_batch)
- cls.metrics.loss_MSE_train_evaluate[it] = (
+ self.metrics.loss_MSE_train_evaluate[it] = (
loss_mse(train_mask_batch * train_batch, train_mask_batch * sample_G)
).mean()
- cls.metrics.loss_MSE_test[it] = (
+ self.metrics.loss_MSE_test[it] = (
loss_mse(
(test_mask_batch - train_mask_batch) * test_batch,
(test_mask_batch - train_mask_batch) * sample_G,
@@ -259,52 +259,52 @@ def evaluate(cls, data: Data, missing_header):
).mean() / (test_mask_batch - train_mask_batch).mean()
if it % 100 == 0:
- s = f"{it}: loss D={cls.metrics.loss_D_evaluate[it]: .3f} loss G={cls.metrics.loss_G_evaluate[it]: .3f} rmse train={np.sqrt(cls.metrics.loss_MSE_train_evaluate[it]): .4f} rmse test={np.sqrt(cls.metrics.loss_MSE_test[it]): .3f}"
+ s = f"{it}: loss D={self.metrics.loss_D_evaluate[it]: .3f} loss G={self.metrics.loss_G_evaluate[it]: .3f} rmse train={np.sqrt(self.metrics.loss_MSE_train_evaluate[it]): .4f} rmse test={np.sqrt(self.metrics.loss_MSE_test[it]): .3f}"
pbar.clear()
pbar.set_description(s)
- cls.metrics.cpu_evaluate[it] = psutil.cpu_percent()
- cls.metrics.ram_evaluate[it] = psutil.virtual_memory()[3] / 1000000000
- cls.metrics.ram_percentage_evaluate[it] = psutil.virtual_memory()[2]
+ self.metrics.cpu_evaluate[it] = psutil.cpu_percent()
+ self.metrics.ram_evaluate[it] = psutil.virtual_memory()[3] / 1000000000
+ self.metrics.ram_percentage_evaluate[it] = psutil.virtual_memory()[2]
- cls._evaluate_impute(data)
+ self._evaluate_impute(data)
- if cls.hypers.output_all == 1:
+ if self.hypers.output_all == 1:
utils.output(
- cls.metrics.ref_data_imputed,
- cls.hypers.output_folder,
- cls.hypers.output,
+ self.metrics.ref_data_imputed,
+ self.hypers.output_folder,
+ self.hypers.output,
missing_header,
- cls.metrics.loss_D_evaluate,
- cls.metrics.loss_G_evaluate,
- cls.metrics.loss_MSE_train_evaluate,
- cls.metrics.loss_MSE_test,
- cls.metrics.cpu_evaluate,
- cls.metrics.ram_evaluate,
- cls.metrics.ram_percentage_evaluate,
- cls.hypers.override,
+ self.metrics.loss_D_evaluate,
+ self.metrics.loss_G_evaluate,
+ self.metrics.loss_MSE_train_evaluate,
+ self.metrics.loss_MSE_test,
+ self.metrics.cpu_evaluate,
+ self.metrics.ram_evaluate,
+ self.metrics.ram_percentage_evaluate,
+ self.hypers.override,
)
- def train(cls, data: Data, missing_header):
+ def train(self, data: Data, missing_header):
- for name, param in cls.net_D.named_parameters():
+ for name, param in self.net_D.named_parameters():
if "weight" in name:
nn.init.xavier_normal_(param)
# nn.init.uniform_(param)
- for name, param in cls.net_G.named_parameters():
+ for name, param in self.net_G.named_parameters():
if "weight" in name:
nn.init.xavier_normal_(param)
# nn.init.uniform_(param)
- cls.optimizer_D = torch.optim.Adam(cls.net_D.parameters(), lr=cls.hypers.lr_D)
- cls.optimizer_G = torch.optim.Adam(cls.net_G.parameters(), lr=cls.hypers.lr_G)
+ self.optimizer_D = torch.optim.Adam(self.net_D.parameters(), lr=self.hypers.lr_D)
+ self.optimizer_G = torch.optim.Adam(self.net_G.parameters(), lr=self.hypers.lr_G)
dim = data.dataset_scaled.shape[1]
train_size = data.dataset_scaled.shape[0]
- if train_size < cls.hypers.batch_size:
- cls.hypers.batch_size = train_size
+ if train_size < self.hypers.batch_size:
+ self.hypers.batch_size = train_size
print(
"\nBatch size is larger than the number of samples\nReducing batch size to the number of samples\n"
)
@@ -313,52 +313,52 @@ def train(cls, data: Data, missing_header):
loss = nn.BCELoss(reduction="none")
loss_mse = nn.MSELoss(reduction="none")
- pbar = tqdm(range(cls.hypers.num_iterations))
+ pbar = tqdm(range(self.hypers.num_iterations))
for it in pbar:
- mb_idx = utils.sample_idx(train_size, cls.hypers.batch_size)
+ mb_idx = utils.sample_idx(train_size, self.hypers.batch_size)
batch = data.dataset_scaled[mb_idx].detach().clone()
mask_batch = data.mask[mb_idx].detach().clone()
hint_batch = data.hint[mb_idx].detach().clone()
- Z = torch.rand((cls.hypers.batch_size, dim)) * 0.01
- cls.metrics.loss_D[it] = cls._update_D(
+ Z = torch.rand((self.hypers.batch_size, dim)) * 0.01
+ self.metrics.loss_D[it] = self._update_D(
batch, mask_batch, hint_batch, Z, loss
)
- cls.metrics.loss_G[it] = cls._update_G(
+ self.metrics.loss_G[it] = self._update_G(
batch, mask_batch, hint_batch, Z, loss
)
- sample_G = cls.generate_sample(batch, mask_batch)
+ sample_G = self.generate_sample(batch, mask_batch)
- cls.metrics.loss_MSE_train[it] = (
+ self.metrics.loss_MSE_train[it] = (
loss_mse(mask_batch * batch, mask_batch * sample_G)
).mean()
if it % 100 == 0:
- s = f"{it}: loss D={cls.metrics.loss_D[it]: .3f} loss G={cls.metrics.loss_G[it]: .3f} rmse train={np.sqrt(cls.metrics.loss_MSE_train[it]): .4f}"
+ s = f"{it}: loss D={self.metrics.loss_D[it]: .3f} loss G={self.metrics.loss_G[it]: .3f} rmse train={np.sqrt(self.metrics.loss_MSE_train[it]): .4f}"
pbar.clear()
pbar.set_description(s)
- cls.metrics.cpu[it] = psutil.cpu_percent()
- cls.metrics.ram[it] = psutil.virtual_memory()[3] / 1000000000
- cls.metrics.ram_percentage[it] = psutil.virtual_memory()[2]
+ self.metrics.cpu[it] = psutil.cpu_percent()
+ self.metrics.ram[it] = psutil.virtual_memory()[3] / 1000000000
+ self.metrics.ram_percentage[it] = psutil.virtual_memory()[2]
- cls.impute(data)
+ self.impute(data)
- if cls.hypers.output_all == 1:
+ if self.hypers.output_all == 1:
utils.output(
- cls.metrics.data_imputed,
- cls.hypers.output_folder,
- cls.hypers.output,
+ self.metrics.data_imputed,
+ self.hypers.output_folder,
+ self.hypers.output,
missing_header,
- cls.metrics.loss_D,
- cls.metrics.loss_G,
- cls.metrics.loss_MSE_train,
- cls.metrics.loss_MSE_test,
- cls.metrics.cpu,
- cls.metrics.ram,
- cls.metrics.ram_percentage,
- cls.hypers.override,
+ self.metrics.loss_D,
+ self.metrics.loss_G,
+ self.metrics.loss_MSE_train,
+ self.metrics.loss_MSE_test,
+ self.metrics.cpu,
+ self.metrics.ram,
+ self.metrics.ram_percentage,
+ self.hypers.override,
)
diff --git a/GenerativeProteomics/output.py b/gainpro/output.py
similarity index 92%
rename from GenerativeProteomics/output.py
rename to gainpro/output.py
index 6a2745b..71cd850 100644
--- a/GenerativeProteomics/output.py
+++ b/gainpro/output.py
@@ -1,4 +1,4 @@
-from hypers import Params
+from gainpro.hypers import Params
import numpy as np
import pandas as pd
import os
@@ -32,8 +32,8 @@ def __init__(self, hypers: Params):
self.data_imputed = None
self.ref_data_imputed = None
- def create_output(cls, data, name: str):
- hypers = cls.hypers # Accessing metrics.hypers
+ def create_output(self, data, name: str):
+ hypers = self.hypers # Accessing metrics.hypers
if hypers.override == 1:
df = pd.DataFrame(data)
diff --git a/GenerativeProteomics/paramsgaindann.py b/gainpro/params_gain_dann.py
similarity index 99%
rename from GenerativeProteomics/paramsgaindann.py
rename to gainpro/params_gain_dann.py
index 16959e5..460abed 100644
--- a/GenerativeProteomics/paramsgaindann.py
+++ b/gainpro/params_gain_dann.py
@@ -261,7 +261,7 @@ def to_dict(self) -> dict:
}
return params
- def toJSON(self, path: str):
+ def to_json(self, path: str):
with open(path, "w") as f:
j = json.dump(
self,
diff --git a/GenerativeProteomics/train.py b/gainpro/train.py
similarity index 95%
rename from GenerativeProteomics/train.py
rename to gainpro/train.py
index 4516c89..24f072d 100644
--- a/GenerativeProteomics/train.py
+++ b/gainpro/train.py
@@ -8,17 +8,17 @@
from torch.utils.data import DataLoader, TensorDataset, WeightedRandomSampler
# model
-from gaindannmodel import GAIN_DANN
-from hypers import Params
-from dataset import generate_hint
-from output import Metrics
-
-from data_utils import Data
-from paramsgaindann import ParamsGainDann
-from early_stopping import EarlyStopping
-from metrics import MetricsTracker
-from evaluation import EvaluationTracker
-from dann_utils import save_model, save_metadata
+from gainpro.gain_dann_model import GainDann
+from gainpro.hypers import Params
+from gainpro.dataset import generate_hint
+from gainpro.output import Metrics
+
+from gainpro.data_utils import Data
+from gainpro.params_gain_dann import ParamsGainDann
+from gainpro.early_stopping import EarlyStopping
+from gainpro.metrics import MetricsTracker
+from gainpro.evaluation import EvaluationTracker
+from gainpro.dann_utils import save_model
import logging
@@ -55,13 +55,13 @@ def init_weights(self, m):
nn.init.xavier_uniform_(m.weight)
nn.init.constant_(m.bias, 0)
- def initialize_model(self) -> GAIN_DANN:
+ def initialize_model(self) -> GainDann:
input_dim = self.data.n_proteins
gain_params = Params()
gain_metrics = Metrics(gain_params)
protein_names = self.data.protein_names
- model = GAIN_DANN(protein_names, input_dim, latent_dim=input_dim, n_class=self.data.n_projects, num_hidden_layers=self.hypers["num_hidden_layers"], dann_params=self.hypers, gain_params=gain_params, gain_metrics=gain_metrics)
+ model = GainDann(protein_names, input_dim, latent_dim=input_dim, n_class=self.data.n_projects, num_hidden_layers=self.hypers["num_hidden_layers"], dann_params=self.hypers, gain_params=gain_params, gain_metrics=gain_metrics)
model.encoder.apply(self.init_weights)
model.decoder.apply(self.init_weights)
model.to(self.device)
diff --git a/GenerativeProteomics/utils.py b/gainpro/utils.py
similarity index 100%
rename from GenerativeProteomics/utils.py
rename to gainpro/utils.py
diff --git a/GenerativeProteomics/plots.ipynb b/notebooks/plots.ipynb
similarity index 100%
rename from GenerativeProteomics/plots.ipynb
rename to notebooks/plots.ipynb
diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 0000000..ca2c2d4
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,135 @@
+[build-system]
+requires = ["setuptools>=61.0", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "gainpro"
+version = "0.2.0"
+description = "Generative Adversarial Imputation Networks (GAIN) for imputing missing values in proteomics datasets"
+readme = "README.md"
+license = {text = "BSD-3-Clause"}
+authors = [
+ {name = "QuantitativeBiology", email = "yperez@ebi.ac.uk"},
+]
+maintainers = [
+ {name = "Diogo Ferreira"},
+ {name = "Emanuel Gonçalves"},
+ {name = "Jorge Ribeiro"},
+ {name = "Leandro Sobral"},
+ {name = "Rita Gama"},
+ {name = "Yasset Perez-Riverol"},
+]
+keywords = [
+ "proteomics",
+ "imputation",
+ "missing-data",
+ "deep-learning",
+ "GAIN",
+ "generative-adversarial-networks",
+ "bioinformatics",
+ "mass-spectrometry",
+]
+classifiers = [
+ "Development Status :: 4 - Beta",
+ "Intended Audience :: Science/Research",
+ "Intended Audience :: Developers",
+ "License :: OSI Approved :: BSD License",
+ "Operating System :: OS Independent",
+ "Programming Language :: Python :: 3",
+ "Programming Language :: Python :: 3.9",
+ "Programming Language :: Python :: 3.10",
+ "Programming Language :: Python :: 3.11",
+ "Programming Language :: Python :: 3.12",
+ "Topic :: Scientific/Engineering :: Bio-Informatics",
+ "Topic :: Scientific/Engineering :: Artificial Intelligence",
+]
+requires-python = ">=3.9"
+dependencies = [
+ "torch>=2.0.0",
+ "torchinfo",
+ "numpy<2",
+ "tqdm",
+ "pandas",
+ "scikit-learn",
+ "optuna",
+ "psutil",
+ "anndata",
+ "polars",
+ "huggingface_hub",
+ "transformers",
+ "click>=8.0",
+]
+
+[project.optional-dependencies]
+dev = [
+ "pytest>=7.0",
+ "pytest-cov",
+ "black",
+ "isort",
+ "flake8",
+ "mypy",
+]
+visualization = [
+ "holoviews",
+ "datashader",
+ "umap-learn",
+ "seaborn",
+ "matplotlib",
+]
+docs = [
+ "sphinx",
+ "sphinx-rtd-theme",
+ "sphinx-autodoc-typehints",
+]
+all = [
+ "gainpro[dev,visualization,docs]",
+]
+
+[project.urls]
+Homepage = "https://github.com/QuantitativeBiology/GainPro"
+Documentation = "https://generativeproteomics.readthedocs.io/en/latest/"
+Repository = "https://github.com/QuantitativeBiology/GainPro.git"
+Issues = "https://github.com/QuantitativeBiology/GainPro/issues"
+Changelog = "https://github.com/QuantitativeBiology/GainPro/releases"
+
+[project.scripts]
+gainpro = "gainpro.gainpro:main"
+gain = "gainpro.gainpro:gain_main" # Backward compatibility wrapper: use 'gainpro gain' instead
+
+[tool.setuptools]
+packages = ["gainpro"]
+include-package-data = true
+
+[tool.setuptools.package-data]
+gainpro = []
+
+[tool.black]
+line-length = 100
+target-version = ["py39", "py310", "py311", "py312"]
+include = '\.pyi?$'
+exclude = '''
+/(
+ \.git
+ | \.venv
+ | build
+ | dist
+ | \.eggs
+)/
+'''
+
+[tool.isort]
+profile = "black"
+line_length = 100
+known_first_party = ["gainpro"]
+
+[tool.pytest.ini_options]
+testpaths = ["tests"]
+python_files = ["test_*.py"]
+python_functions = ["test_*"]
+addopts = "-v --tb=short"
+
+[tool.mypy]
+python_version = "3.10"
+warn_return_any = true
+warn_unused_configs = true
+ignore_missing_imports = true
diff --git a/requirements.txt b/requirements.txt
index 23bfd25..d795b21 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,17 +1,26 @@
-torch
+# Core dependencies for GainPro
+# For development installation, use: pip install -e ".[dev]"
+
+torch>=2.0.0
torchinfo
-numpy
+numpy<2
tqdm
pandas
scikit-learn
optuna
-argparse
psutil
anndata
polars
huggingface_hub
transformers
+click>=8.0
+
+# Interactive CLI (optional, for checkpoint selection)
+inquirer
+
+# Visualization (optional)
holoviews
datashader
umap-learn
-seaborn
\ No newline at end of file
+seaborn
+matplotlib
diff --git a/scripts/README.md b/scripts/README.md
new file mode 100644
index 0000000..01ca112
--- /dev/null
+++ b/scripts/README.md
@@ -0,0 +1,22 @@
+# Scripts
+
+This folder contains utility scripts for running and managing GainPro experiments.
+
+## Available Scripts
+
+### `multiple_runs.sh`
+
+Runs the imputation model multiple times for statistical analysis or hyperparameter tuning.
+
+**Usage:**
+```bash
+# Default: 50 runs with breast dataset parameters
+./scripts/multiple_runs.sh
+
+# Custom parameters file and number of runs
+./scripts/multiple_runs.sh ./path/to/parameters.json 100
+```
+
+**Arguments:**
+1. `parameters_file` (optional): Path to the JSON parameters file. Default: `./datasets/breast/parameters.json`
+2. `num_runs` (optional): Number of runs to execute. Default: `50`
diff --git a/scripts/multiple_runs.sh b/scripts/multiple_runs.sh
new file mode 100644
index 0000000..158eac0
--- /dev/null
+++ b/scripts/multiple_runs.sh
@@ -0,0 +1,33 @@
+#!/bin/bash
+# Script to run multiple imputation training runs
+# Usage: ./multiple_runs.sh [parameters_file] [num_runs]
+
+set -euo pipefail # Exit on error, undefined vars, pipe failures
+
+PARAMS_FILE=${1:-"./datasets/breast/parameters.json"}
+NUM_RUNS_INPUT=${2:-50}
+
+# Validate NUM_RUNS is a positive integer
+if ! [[ "$NUM_RUNS_INPUT" =~ ^[1-9][0-9]*$ ]]; then
+ echo "Error: num_runs must be a positive integer (got: $NUM_RUNS_INPUT)" >&2
+ exit 1
+fi
+
+# Validate PARAMS_FILE exists
+if [[ ! -f "$PARAMS_FILE" ]]; then
+ echo "Error: Parameters file not found: $PARAMS_FILE" >&2
+ exit 1
+fi
+
+NUM_RUNS=$NUM_RUNS_INPUT
+
+echo "Running $NUM_RUNS imputation runs with parameters: $PARAMS_FILE"
+
+# Use C-style for loop to avoid command injection (safer than $(seq ...))
+for ((run=1; run<=NUM_RUNS; run++))
+do
+ echo "Running run = $run / $NUM_RUNS"
+ gainpro gain --parameters "$PARAMS_FILE"
+done
+
+echo "Completed all $NUM_RUNS runs"
diff --git a/test.py b/test.py
deleted file mode 100644
index a86b757..0000000
--- a/test.py
+++ /dev/null
@@ -1,16 +0,0 @@
-import pandas as pd
-import numpy as np
-import utils
-
-df = pd.read_csv(
- "/home/leandrosobral/LeandroSobralThesis/ProtoGain/breast/results/lossD.csv"
-)
-
-print(df)
-
-
-utils.create_output(
- df,
- "/home/leandrosobral/LeandroSobralThesis/ProtoGain/breast/results/lossD.csv",
- 1,
-)
diff --git a/tests/README.md b/tests/README.md
index 182751f..c249c3d 100644
--- a/tests/README.md
+++ b/tests/README.md
@@ -1,6 +1,6 @@
-# Generative Proteomics Tests
+# GainPro Tests
-In this directory, you can find the tests for the GenerativeProteomics model.
+In this directory, you can find the tests for the GainPro model.
## Tests
@@ -9,7 +9,7 @@ In this directory, you can find the tests for the GenerativeProteomics model.
- `test_hyper`: tests if the model is correctly reading and updating the parameters used for imputation
- `test_hint_generation`: test to infer the process of generating the hint matrix
- `test_generate_reference`: test to infer the production of a synthetic reference dataset
-- `test_imputation_management`: test to infer if the Imputation_Management class is properly working
+- `test_imputation_management`: test to infer if the ImputationManagement class is properly working
## Test Goals
diff --git a/tests/test_generate_reference.py b/tests/test_generate_reference.py
index ee2fca1..be41d79 100644
--- a/tests/test_generate_reference.py
+++ b/tests/test_generate_reference.py
@@ -2,13 +2,10 @@
import os
sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
-sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "GenerativeProteomics")))
-
-
-from GenerativeProteomics.dataset import Data
+from gainpro.dataset import Data
import numpy as np
import unittest
-from GenerativeProteomics.utils import create_csv
+from gainpro.utils import create_csv
import torch
import pandas as pd
import random
diff --git a/tests/test_hint_generation.py b/tests/test_hint_generation.py
index 35cd56e..bbc7273 100644
--- a/tests/test_hint_generation.py
+++ b/tests/test_hint_generation.py
@@ -2,12 +2,11 @@
import os
sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
-sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "GenerativeProteomics")))
-from GenerativeProteomics.dataset import Data, generate_hint
+from gainpro.dataset import Data, generate_hint
import numpy as np
import unittest
-from GenerativeProteomics.utils import create_csv
+from gainpro.utils import create_csv
import torch
import pandas as pd
import random
diff --git a/tests/test_hyper.py b/tests/test_hyper.py
index 9d4192e..6f4d853 100644
--- a/tests/test_hyper.py
+++ b/tests/test_hyper.py
@@ -5,7 +5,7 @@
import sys
sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
-from GenerativeProteomics.hypers import Params
+from gainpro.hypers import Params
class TestParams(unittest.TestCase):
diff --git a/tests/test_imputation_management.py b/tests/test_imputation_management.py
index c42f899..616ec22 100644
--- a/tests/test_imputation_management.py
+++ b/tests/test_imputation_management.py
@@ -2,59 +2,55 @@
import numpy as np
import torch
import random
-import os
-import sys
import pandas as pd
-sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
-sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "GenerativeProteomics")))
-from GenerativeProteomics.imputation_management import Imputation_Management
-import GenerativeProteomics.utils
+from gainpro.imputation_management import ImputationManagement
class TestImputationManagement(unittest.TestCase):
def test_correct_model(self):
- """test running a correct model"""
+ """test running a custom model after adding it"""
self.seed = 42
np.random.seed(self.seed)
torch.manual_seed(self.seed)
random.seed(self.seed)
- df_missing = pd.read_csv("hela_missing_dann.csv")
- imputation_management = Imputation_Management("GAIN_DANN_model", df_missing, "hela_missing_dann.csv")
- imputation_management.run_model("GAIN_DANN_model")
- self.assertTrue(os.path.isdir("GAIN_DANN_model"), "The directory does not exist")
+ # Define a simple custom imputation function
+ def custom_imputation(df):
+ df_copy = df.copy()
+ numeric_cols = df_copy.select_dtypes(include=[np.number]).columns
+ df_copy[numeric_cols] = df_copy[numeric_cols].fillna(0)
+ return df_copy
+
+ df_missing = pd.read_csv("breastMissing_20.csv")
+ imputation_management = ImputationManagement("custom_model", df_missing, "breastMissing_20.csv")
+ imputation_management.add_method("custom_model", custom_imputation)
+ result = imputation_management.run_model("custom_model")
+ self.assertIsNotNone(result, "Custom imputation should return a result")
def test_incorrect_model(self):
"""test the class with an incorrect model"""
df_missing = pd.read_csv("hela_missing_dann.csv")
- imputation_management = Imputation_Management("non_existing", df_missing, "hela_missing_dann.csv")
+ imputation_management = ImputationManagement("non_existing", df_missing, "hela_missing_dann.csv")
with self.assertRaises(SystemExit):
imputation_management.run_model("non_existing")
def test_add_existing_model(self):
"""test adding an existing model"""
df_missing = pd.read_csv("hela_missing_dann.csv")
- imputation_management = Imputation_Management("model_1", df_missing, "hela_missing_dann.csv")
+ imputation_management = ImputationManagement("model_1", df_missing, "hela_missing_dann.csv")
imputation_management.add_method("model_1", "model_1_function")
self.assertEqual(imputation_management.dict_imputation_methods["model_1"], "model_1_function")
- def test_add_exhisting_model(self):
+ def test_add_duplicate_model(self):
"""test to try adding model already known"""
- imputation_management = Imputation_Management("GAIN_DANN_model", None, "hela_missing_dann.csv")
- with self.assertRaises(SystemExit):
- imputation_management.add_method("GAIN_DANN_model", "hugging_face_gain_dann")
-
-
- def test_medium_imputation(self):
- """test the medium imputation method"""
df_missing = pd.read_csv("breastMissing_20.csv")
- imputation_management = Imputation_Management("medium_imputation", df_missing, "breastMissing_20.csv")
- result = imputation_management.run_model("medium_imputation")
- file = pd.read_csv("output_medium.csv")
- np.testing.assert_allclose(result, file, rtol=1e-8, atol=1e-12, err_msg="There are still missing values after medium imputation")
+ imputation_management = ImputationManagement("test_model", df_missing, "breastMissing_20.csv")
+ imputation_management.add_method("test_model", lambda x: x)
+ with self.assertRaises(SystemExit):
+ imputation_management.add_method("test_model", "some_function")
if __name__ == '__main__':
unittest.main()
\ No newline at end of file
diff --git a/tests/test_imputation_with_reference.py b/tests/test_imputation_with_reference.py
index f3b6b68..47a5b82 100644
--- a/tests/test_imputation_with_reference.py
+++ b/tests/test_imputation_with_reference.py
@@ -2,13 +2,13 @@
import os
sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
-sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "GenerativeProteomics")))
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "gainpro")))
-from GenerativeProteomics.dataset import Data
-from GenerativeProteomics.model import Network
-from GenerativeProteomics.hypers import Params
-from GenerativeProteomics.output import Metrics
+from gainpro.dataset import Data
+from gainpro.model import Network
+from gainpro.hypers import Params
+from gainpro.output import Metrics
import numpy as np
import unittest
import torch
diff --git a/tests/test_impute_no_reference.py b/tests/test_impute_no_reference.py
index 7a8bee0..fbb0c36 100644
--- a/tests/test_impute_no_reference.py
+++ b/tests/test_impute_no_reference.py
@@ -1,18 +1,15 @@
-import sys
+import unittest
import os
-sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
-
-sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "GenerativeProteomics")))
-
-from GenerativeProteomics.dataset import Data
-from GenerativeProteomics.model import Network
-from GenerativeProteomics.hypers import Params
-from GenerativeProteomics.output import Metrics
+import random
import numpy as np
-import unittest
-import torch
import pandas as pd
-import random
+import torch
+
+from gainpro.dataset import Data
+from gainpro.model import Network
+from gainpro.hypers import Params
+from gainpro.output import Metrics
+
class TestImputation(unittest.TestCase):
def setUp(self):
"""Set up reusable test data and parameters."""
@@ -103,8 +100,7 @@ def test_imputation(self):
except Exception as e:
self.fail(f"Imputation failed with exception: {e}")
-
- "test the metrics class produced during imputation"
+ # Test the metrics class produced during imputation
self.assertEqual(metrics.loss_D.size, self.params.num_iterations)
self.assertEqual(metrics.loss_G.size, self.params.num_iterations)
self.assertEqual(metrics.ram.size, self.params.num_iterations)
diff --git a/use-case/1-pip_install/README.md b/use-case/1-pip_install/README.md
index b2f7e6d..36f3c85 100644
--- a/use-case/1-pip_install/README.md
+++ b/use-case/1-pip_install/README.md
@@ -1,20 +1,20 @@
-# GenerativeProteomics
+# gainpro
-In this first part, we will show in a simple and clear way how to install and use `GenerativeProteomics`
+In this first part, we will show in a simple and clear way how to install and use `gainpro`
to perform imputation of missing values of proteomics' datasets.
## Installation
-`GenerativeProteomics` is a Python package for imputation of missing values in the field of proteomics.
+`gainpro` is a Python package for imputation of missing values in the field of proteomics.
It is currently based on the `Generative Adversarial Imputation Network (GAIN)` architecture.
To use the package, you need to have `Python 3.10` or `Python 3.11` on your system.
To do that, you can create a conda environment, for example.
-The package is available on `PyPI` and can be installed using a `pip` command (GenerativeProteomics 0.2.1).
+The package is available on `PyPI` and can be installed using a `pip` command (gainpro 0.2.0).
```bash
- pip install GenerativeProteomics
+ pip install gainpro
```
@@ -105,7 +105,7 @@ role in the imputation process :
## Example
-In this use-case, you can find a file that showcases how to import and use the functions and classes of GenerativeProteomics.
+In this use-case, you can find a file that showcases how to import and use the functions and classes of gainpro.
This file is called `test.py` and it performs the imputation of missing values on a dataset of proteins from PRIDE.
The dataset in question is called `PXD004452.tsv` and it is also accessible in this directory.
This dataset has a missing rate of 17.442532054984405%, 8657 samples and 4 features.
diff --git a/use-case/1-pip_install/test.py b/use-case/1-pip_install/test.py
index cca06bb..f7b2407 100644
--- a/use-case/1-pip_install/test.py
+++ b/use-case/1-pip_install/test.py
@@ -1,11 +1,11 @@
-from GenerativeProteomics import utils, Network, Params, Metrics, Data
+from gainpro import utils, Network, Params, Metrics, Data
import torch
import argparse
import os
def test_network():
- """ Test to showcase how to import and use the classes and functions of the GenerativeProteomics package. """
+ """ Test to showcase how to import and use the classes and functions of the gainpro package. """
parser = argparse.ArgumentParser()
parser.add_argument("--model", type = str, help = "indicates the model to use")
diff --git a/use-case/2-tests/README.md b/use-case/2-tests/README.md
index 097d6ae..f1a1480 100644
--- a/use-case/2-tests/README.md
+++ b/use-case/2-tests/README.md
@@ -1,6 +1,6 @@
# Generative Proteomics Tests
-In this directory, you can find the tests for the GenerativeProteomics model.
+In this directory, you can find the tests for the gainpro model.
## Tests
diff --git a/use-case/2-tests/test_generate_reference.py b/use-case/2-tests/test_generate_reference.py
index a15a053..db03f24 100644
--- a/use-case/2-tests/test_generate_reference.py
+++ b/use-case/2-tests/test_generate_reference.py
@@ -2,14 +2,12 @@
import os
sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
-sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "ProtoGain")))
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "gainpro")))
-from GenerativeProteomics import Data
-#from ProtoGain.dataset import Data
+from gainpro import Data
import numpy as np
import unittest
-from GenerativeProteomics.utils import create_csv
-#from ProtoGain.utils import create_csv
+from gainpro.utils import create_csv
import torch
import pandas as pd
import random
diff --git a/use-case/2-tests/test_hint_generation.py b/use-case/2-tests/test_hint_generation.py
index 2599128..082cfc3 100644
--- a/use-case/2-tests/test_hint_generation.py
+++ b/use-case/2-tests/test_hint_generation.py
@@ -2,12 +2,12 @@
import os
sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
-sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "ProtoGain")))
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "gainpro")))
-from GenerativeProteomics.dataset import Data, generate_hint
+from gainpro.dataset import Data, generate_hint
import numpy as np
import unittest
-from GenerativeProteomics.utils import create_csv
+from gainpro.utils import create_csv
import torch
import pandas as pd
import random
diff --git a/use-case/2-tests/test_hyper.py b/use-case/2-tests/test_hyper.py
index 6696225..c88e1d6 100644
--- a/use-case/2-tests/test_hyper.py
+++ b/use-case/2-tests/test_hyper.py
@@ -5,7 +5,7 @@
import sys
sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
-from GenerativeProteomics.hypers import Params
+from gainpro.hypers import Params
class TestParams(unittest.TestCase):
diff --git a/use-case/2-tests/test_imputation_with_reference.py b/use-case/2-tests/test_imputation_with_reference.py
index 4b3fb26..ccd6617 100644
--- a/use-case/2-tests/test_imputation_with_reference.py
+++ b/use-case/2-tests/test_imputation_with_reference.py
@@ -2,13 +2,13 @@
import os
sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
-sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "ProtoGain")))
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "gainpro")))
-from GenerativeProteomics.dataset import Data
-from GenerativeProteomics.model import Network
-from GenerativeProteomics.hypers import Params
-from GenerativeProteomics.output import Metrics
+from gainpro.dataset import Data
+from gainpro.model import Network
+from gainpro.hypers import Params
+from gainpro.output import Metrics
import numpy as np
import unittest
import torch
diff --git a/use-case/2-tests/test_impute_no_reference.py b/use-case/2-tests/test_impute_no_reference.py
index 1908a1d..524c622 100644
--- a/use-case/2-tests/test_impute_no_reference.py
+++ b/use-case/2-tests/test_impute_no_reference.py
@@ -2,12 +2,12 @@
import os
sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
-sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "ProtoGain")))
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "gainpro")))
-from GenerativeProteomics.dataset import Data
-from GenerativeProteomics.model import Network
-from GenerativeProteomics.hypers import Params
-from GenerativeProteomics.output import Metrics
+from gainpro.dataset import Data
+from gainpro.model import Network
+from gainpro.hypers import Params
+from gainpro.output import Metrics
import numpy as np
import unittest
import torch
diff --git a/use-case/3-HuggingFace/hugging.py b/use-case/3-HuggingFace/hugging.py
index 4a175a5..6d7a9a7 100644
--- a/use-case/3-HuggingFace/hugging.py
+++ b/use-case/3-HuggingFace/hugging.py
@@ -8,7 +8,7 @@
def test_network():
- """ Test to showcase how to import and use the classes and functions of the GenerativeProteomics package. """
+ """ Test to showcase how to import and use the classes and functions of the gainpro package. """
parser = argparse.ArgumentParser()
parser.add_argument("--model", type = str, help = "indicates the model to use")
diff --git a/use-case/README.md b/use-case/README.md
index 5976bca..3a40c41 100644
--- a/use-case/README.md
+++ b/use-case/README.md
@@ -1,6 +1,6 @@
# Generative Proteomics
-GenerativeProteomics is a Python package for missing value imputation in proteomics datasets.
+gainpro is a Python package for missing value imputation in proteomics datasets.
It leverages generative models to accurately estimate missing values, improving downstream analysis and data quality.
@@ -27,7 +27,7 @@ https://colab.research.google.com/drive/1ihtmsv_UvEz74YrLHZvATu1y2qH4X9-r?usp=sh
If you want to take a closer look at the code, you can visit our GitHub repository:
-https://github.com/QuantitativeBiology/GenerativeProteomics
+https://github.com/QuantitativeBiology/gainpro
If you want to learn more about our work, you can read its documentation in the following link:
diff --git a/utils.py b/utils.py
deleted file mode 100644
index 29fc08b..0000000
--- a/utils.py
+++ /dev/null
@@ -1,58 +0,0 @@
-import torch
-import numpy as np
-import pandas as pd
-import os
-
-
-def create_csv(data, name: str, header):
- df = pd.DataFrame(data)
- df.to_csv(name + ".csv", index=False, header=header)
-
-
-def create_dist(size: int, dim: int, name: str):
-
- X = torch.normal(0.0, 1, (size, dim))
- A = torch.tensor([[1, 2], [-0.1, 0.5]])
- b = torch.tensor([0, 0])
- data = torch.matmul(X, A) + b
-
- create_csv(data, name)
-
-
-def create_missing(data, miss_rate: float, name: str, header):
-
- size = data.shape[0]
- dim = data.shape[1]
-
- mask = torch.zeros(data.shape)
-
- for i in range(dim):
-
- chance = torch.rand(size)
- miss = chance > miss_rate
- mask[:, i] = miss
-
- missing_data = np.where(mask < 1, np.nan, data)
-
- name = name + "_{}".format(int(miss_rate * 100))
-
- create_csv(missing_data, name, header)
-
-
-def create_output(data, path: str, override: bool):
-
- if override == 1:
- print("0")
- df = pd.DataFrame(data)
- df.to_csv(path, index=False)
-
- else:
- if os.path.exists(path):
- df = pd.read_csv(path)
- new_df = pd.DataFrame(data)
- df = pd.concat([df, new_df], axis=1, join="inner")
- df.columns = range(len(df.columns))
- df.to_csv(path, index=False)
- else:
- df = pd.DataFrame(data)
- df.to_csv(path, index=False)