From eddb192303ec7db9720727870da4f2c478341d1a Mon Sep 17 00:00:00 2001 From: Henry Date: Mon, 30 Oct 2023 15:02:37 +0100 Subject: [PATCH] :sparkles: add biomarker discovery tutorial - tutorial based on 3_log_reg in cirrhosis_project: https://github.com/RasmussenLab/hela_qc_mnt_data - use alzheimer data from OmicLearn https://github.com/MannLabs/OmicLearn - start moving further functionality still in cirrhosis_project to stand-alone package. ToDo: Test and adapt for colab --- src/njab/__init__.py | 4 +- src/njab/pandas/__init__.py | 50 + tutorial/.gitignore | 1 + tutorial/data/README.md | 11 + tutorial/data/alzheimer/meta.csv | 211 +++ tutorial/data/alzheimer/proteome.csv | 211 +++ tutorial/data/process_Alzheimer_excel.py | 66 + tutorial/log_reg.ipynb | 1567 ++++++++++++++++++++++ tutorial/log_reg.py | 876 ++++++++++++ 9 files changed, 2995 insertions(+), 2 deletions(-) create mode 100644 src/njab/pandas/__init__.py create mode 100644 tutorial/.gitignore create mode 100644 tutorial/data/README.md create mode 100644 tutorial/data/alzheimer/meta.csv create mode 100644 tutorial/data/alzheimer/proteome.csv create mode 100644 tutorial/data/process_Alzheimer_excel.py create mode 100644 tutorial/log_reg.ipynb create mode 100644 tutorial/log_reg.py diff --git a/src/njab/__init__.py b/src/njab/__init__.py index a1603b0..b9a4c78 100644 --- a/src/njab/__init__.py +++ b/src/njab/__init__.py @@ -6,8 +6,8 @@ """ from importlib.metadata import version -from . import stats, sklearn, plotting +from . import stats, sklearn, plotting, pandas __version__ = version('njab') -__all__ = ['stats', 'sklearn', 'plotting'] +__all__ = ['stats', 'sklearn', 'plotting', 'pandas'] diff --git a/src/njab/pandas/__init__.py b/src/njab/pandas/__init__.py new file mode 100644 index 0000000..878cc07 --- /dev/null +++ b/src/njab/pandas/__init__.py @@ -0,0 +1,50 @@ +import logging +import typing + +import pandas as pd +import omegaconf + +logger = logging.getLogger(__name__) + + +def replace_with(string_key: str, replace: str = "()/", replace_with: str = '') -> str: + """Replace characters in a string with a replacement.""" + for symbol in replace: + string_key = string_key.replace(symbol, replace_with) + return string_key + + +def get_colums_accessor(df: pd.DataFrame, all_lower_case=False) -> omegaconf.OmegaConf: + """Get an dictionary augmented with attribute access of column name as key + with white spaces replaced and the original column name as values.""" + cols = {replace_with(col.replace(' ', '_').replace( + '-', '_')): col for col in df.columns} + if all_lower_case: + cols = {k.lower(): v for k, v in cols.items()} + return omegaconf.OmegaConf.create(cols) + + +def col_isin_df(cols: typing.Union[list, str], df: pd.DataFrame) -> list: + """Remove item (column) from passed list if not in DataFrame. + Warning is issued for missing items. + + cols can be a comma-separated string of column names. + """ + if isinstance(cols, str): + cols = cols.split(',') + ret = list() + for _var in cols: + if _var not in df.columns: + logger.warning( + f"Desired variable not found: {_var}", stacklevel=0) + continue + ret.append(_var) + return ret + + +def value_counts_with_margins(y: pd.Series) -> pd.DataFrame: + """Value counts of Series with proportion as margins.""" + ret = y.value_counts().to_frame('counts') + ret.index.name = y.name + ret['prop'] = y.value_counts(normalize=True) + return ret diff --git a/tutorial/.gitignore b/tutorial/.gitignore new file mode 100644 index 0000000..9d31539 --- /dev/null +++ b/tutorial/.gitignore @@ -0,0 +1 @@ +alzheimer \ No newline at end of file diff --git a/tutorial/data/README.md b/tutorial/data/README.md new file mode 100644 index 0000000..331b103 --- /dev/null +++ b/tutorial/data/README.md @@ -0,0 +1,11 @@ +# Alzheimer Data + +> Used for logistic regression tutorial `log_reg.ipynb` + +Proteome Profiling in Cerebrospinal Fluid Reveals Novel Biomarkers of Alzheimer's Disease + +- [PXD016278](https://www.ebi.ac.uk/pride/archive/projects/PXD016278) +- [publication](https://www.embopress.org/doi/full/10.15252/msb.20199356) +- [curated data version from omiclearn](https://github.com/MannLabs/OmicLearn/tree/master/omiclearn/data) + - download `Alzheimer.xlsx` from repository and process using `data/prepare_alzheimer_excel.py` + diff --git a/tutorial/data/alzheimer/meta.csv b/tutorial/data/alzheimer/meta.csv new file mode 100644 index 0000000..9b732ab --- /dev/null +++ b/tutorial/data/alzheimer/meta.csv @@ -0,0 +1,211 @@ +Sample ID,_collection site,_age at CSF collection,_gender,_t-tau [ng/L],_p-tau [ng/L],_Abeta-42 [ng/L],_Abeta-40 [ng/L],_Abeta-42/Abeta-40 ratio,_primary biochemical AD classification,_clinical AD diagnosis,_MMSE score +Sample_000,Sweden,71.0,f,703.0,85.0,562.0,,,biochemical control,, +Sample_001,Sweden,77.0,m,518.0,91.0,334.0,,,biochemical AD,, +Sample_002,Sweden,75.0,m,974.0,87.0,515.0,,,biochemical AD,, +Sample_003,Sweden,72.0,f,950.0,109.0,394.0,,,biochemical AD,, +Sample_004,Sweden,63.0,f,873.0,88.0,234.0,,,biochemical AD,, +Sample_005,Sweden,74.0,f,961.0,110.0,517.0,,,biochemical AD,, +Sample_006,Sweden,73.0,m,325.0,47.0,706.0,,,biochemical control,, +Sample_007,Sweden,77.0,m,222.0,34.0,787.0,,,biochemical control,, +Sample_008,Sweden,70.0,f,1170.0,156.0,312.0,,,biochemical AD,, +Sample_009,Sweden,79.0,f,745.0,103.0,449.0,,,biochemical AD,, +Sample_010,Sweden,73.0,f,634.0,93.0,168.0,,,biochemical AD,, 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control,non-AD,26.0 +Sample_154,Berlin,66.0,f,839.0,,1594.0,11541.0,0.138116281084828,biochemical control,non-AD,29.0 +Sample_155,Berlin,66.0,f,245.0,,1237.0,10504.0,0.1177646610814928,biochemical control,non-AD,23.0 +Sample_156,Berlin,59.0,m,1200.0,,358.0,8500.0,0.04211764705882353,biochemical AD,AD,23.0 +Sample_157,Berlin,70.0,m,1200.0,,396.0,6787.0,0.05834683954619125,biochemical AD,AD,18.0 +Sample_158,Berlin,68.0,f,790.0,,432.0,5218.0,0.08279034112686853,biochemical AD,AD,26.0 +Sample_159,Berlin,74.0,f,564.0,,411.0,9288.0,0.04425064599483204,biochemical AD,AD,23.0 +Sample_160,Berlin,72.0,m,834.0,,788.0,16863.0,0.04672952618158097,biochemical AD,non-AD,30.0 +Sample_161,Berlin,63.0,m,428.0,,864.0,9401.0,0.09190511647697054,biochemical control,non-AD,29.0 +Sample_162,Berlin,65.0,f,138.0,,351.0,4471.0,0.07850592708566316,biochemical control,non-AD,28.0 +Sample_163,Berlin,66.0,f,78.0,,809.0,6780.0,0.1193215339233038,biochemical control,non-AD,30.0 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+Sample_174,Berlin,66.0,f,268.0,,1270.0,3437.0,0.3695082921152167,biochemical control,non-AD,29.0 +Sample_175,Berlin,73.0,f,315.0,,1308.0,10956.0,0.1193866374589266,biochemical control,non-AD,29.0 +Sample_176,Berlin,60.0,m,104.0,,431.0,4227.0,0.101963567541992,biochemical control,non-AD,21.0 +Sample_177,Berlin,73.0,m,190.0,,496.0,3105.0,0.1597423510466989,biochemical control,non-AD,28.0 +Sample_178,Berlin,73.0,f,490.0,,653.0,8142.0,0.08020142471137312,biochemical control,non-AD,27.0 +Sample_179,Berlin,70.0,f,323.0,,948.0,5748.0,0.1649269311064718,biochemical control,non-AD,28.0 +Sample_180,Berlin,68.0,m,720.0,,554.0,10512.0,0.05270167427701674,biochemical AD,AD,21.0 +Sample_181,,,,,,,,,,, +Sample_182,Berlin,67.0,f,804.0,,301.0,8651.0,0.03479366547219975,biochemical AD,AD,25.0 +Sample_183,Berlin,67.0,f,508.0,,297.0,5993.0,0.04955781745369598,biochemical AD,AD,19.0 +Sample_184,Berlin,62.0,m,432.0,,1882.0,16922.0,0.1112161683016192,biochemical control,non-AD,29.0 +Sample_185,Berlin,71.0,m,114.0,,356.0,2912.0,0.1222527472527472,biochemical control,non-AD,28.0 +Sample_186,Berlin,56.0,f,372.0,,2206.0,19646.0,0.112287488547287,biochemical control,non-AD,27.0 +Sample_187,Berlin,77.0,f,312.0,,455.0,7248.0,0.06277593818984548,biochemical control,non-AD,28.0 +Sample_188,Berlin,78.0,m,757.0,,440.0,7164.0,0.06141820212171971,biochemical AD,non-AD,29.0 +Sample_189,Berlin,64.0,m,275.0,,1065.0,10171.0,0.1047094680955658,biochemical control,non-AD,29.0 +Sample_190,Berlin,65.0,f,1120.0,,772.0,17334.0,0.04453674858659282,biochemical AD,non-AD,25.0 +Sample_191,Berlin,71.0,f,311.0,,707.0,7367.0,0.09596850821229809,biochemical control,non-AD,27.0 +Sample_192,Berlin,71.0,m,881.0,,512.0,9751.0,0.05250743513485796,biochemical AD,AD,25.0 +Sample_193,Berlin,68.0,m,427.0,,542.0,6844.0,0.07919345412039742,biochemical AD,AD,18.0 +Sample_194,Berlin,74.0,f,1090.0,,629.0,9959.0,0.0631589517019781,biochemical AD,AD,20.0 +Sample_195,Berlin,62.0,f,1223.0,,293.0,6325.0,0.04632411067193676,biochemical AD,AD,17.0 +Sample_196,Berlin,69.0,m,527.0,,545.0,11894.0,0.04582142256599966,biochemical AD,non-AD,29.0 +Sample_197,Berlin,72.0,m,366.0,,276.0,6316.0,0.04369854338188727,biochemical control,non-AD,26.0 +Sample_198,Berlin,78.0,f,430.0,,1016.0,12007.0,0.08461730657116683,biochemical control,non-AD,28.0 +Sample_199,Berlin,73.0,f,380.0,,197.0,4461.0,0.04416050212956736,biochemical control,non-AD,27.0 +Sample_200,Berlin,56.0,m,155.0,,1243.0,9301.0,0.1336415439200086,biochemical control,non-AD,29.0 +Sample_201,Berlin,60.0,m,312.0,,907.0,5149.0,0.1761507088755098,biochemical control,non-AD,28.0 +Sample_202,Berlin,72.0,f,443.0,,1111.0,11434.0,0.09716634598565681,biochemical control,non-AD,29.0 +Sample_203,Berlin,67.0,f,383.0,,871.0,6146.0,0.1417181906931337,biochemical control,non-AD,29.0 +Sample_204,,,,,,,,,,, +Sample_205,Berlin,69.0,f,1945.0,,699.0,12140.0,0.05757825370675453,biochemical AD,AD,17.0 +Sample_206,Berlin,73.0,m,299.0,,1420.0,16571.0,0.0856918713415002,biochemical control,non-AD,28.0 +Sample_207,Berlin,71.0,f,262.0,,639.0,9663.0,0.0661285315119528,biochemical control,non-AD,28.0 +Sample_208,Berlin,83.0,m,289.0,,1436.0,11285.0,0.1272485600354453,biochemical control,non-AD,24.0 +Sample_209,Berlin,63.0,f,591.0,,1299.0,11232.0,0.1156517094017094,biochemical control,non-AD,29.0 diff --git a/tutorial/data/alzheimer/proteome.csv b/tutorial/data/alzheimer/proteome.csv new file mode 100644 index 0000000..9845941 --- /dev/null +++ b/tutorial/data/alzheimer/proteome.csv @@ -0,0 +1,211 @@ +Sample 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diff --git a/tutorial/data/process_Alzheimer_excel.py b/tutorial/data/process_Alzheimer_excel.py new file mode 100644 index 0000000..adc4b59 --- /dev/null +++ b/tutorial/data/process_Alzheimer_excel.py @@ -0,0 +1,66 @@ +# %% +from pathlib import Path +import pandas as pd + +# %% +fname_curated_data = 'Alzheimer.xlsx' + +FOLDER = Path('alzheimer').absolute() +FOLDER.mkdir(exist_ok=True, parents=True) +files_out = dict() + +# %% +data = pd.read_excel(fname_curated_data) +data.index = [f'Sample_{i:03d}' for i in data.index] +data.index.name = 'Sample ID' +data.head() + +# %% +meta = data.filter(like='_', axis=1) +meta.sample(5) + +# %% [markdown] +# # Meta data dump +# - N=197 samples with complete data for +# - age +# - gender +# - primary biochemical Alzheimer disease classification + +# %% +cols = ['_age at CSF collection', '_gender', '_primary biochemical AD classification'] +meta[cols].dropna().describe(include='all') + +# %% +fname = FOLDER / 'meta.csv' +files_out[fname.stem] = fname +meta.to_csv(fname) + +# %% [markdown] +# # Proteome dump +# %% +data = data.iloc[:, :-11] +data.sample(5) + +# %% +ax = data.notna().sum(axis=0).plot.box() + +# %% +fname = FOLDER / 'proteome.csv' +files_out[fname.stem] = fname +data.to_csv(fname) + +# %% [markdown] +# Protein Group - Gene Mapping + +# %% + +protein_groups = data.columns.to_list() +proteins_unique = set() +for pg in protein_groups: + proteins_unique |= set(pg.split(';')) +# proteins_unique + +# %% +files_out + +# %% diff --git a/tutorial/log_reg.ipynb b/tutorial/log_reg.ipynb new file mode 100644 index 0000000..6c3fb91 --- /dev/null +++ b/tutorial/log_reg.ipynb @@ -0,0 +1,1567 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "b543fb72", + "metadata": {}, + "source": [ + "# Logistic regression model\n", + "Procedure:\n", + "\n", + "\n", + "Example: Alzheimers mass spectrometry-based proteomics dataset\n", + "\n", + "> Predict Alzheimer disease based on proteomics measurements." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7dc78871", + "metadata": {}, + "outputs": [], + "source": [ + "import itertools\n", + "import logging\n", + "from pathlib import Path\n", + "\n", + "from IPython.display import display\n", + "\n", + "import numpy as np\n", + "import pandas as pd\n", + "\n", + "import plotly.express as px\n", + "import matplotlib.pyplot as plt\n", + "import seaborn\n", + "from heatmap import corrplot\n", + "import umap\n", + "\n", + "import sklearn\n", + "import sklearn.impute\n", + "from sklearn.metrics import make_scorer, log_loss\n", + "import statsmodels.api as sm\n", + "\n", + "import njab.sklearn\n", + "from njab.sklearn import StandardScaler\n", + "from njab.sklearn import pca as njab_pca\n", + "from njab.sklearn.scoring import ConfusionMatrix\n", + "from njab.sklearn.types import Splits\n", + "from njab.plotting.metrics import plot_auc, plot_prc\n", + "from njab.sklearn.scoring import get_score, get_pred, get_target_count_per_bin\n", + "\n", + "logger = logging.getLogger('njab')\n", + "logger.setLevel(logging.INFO)" + ] + }, + { + "cell_type": "markdown", + "id": "fbd67d14", + "metadata": {}, + "source": [ + "## Set parameters" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "479171d3", + "metadata": { + "lines_to_next_cell": 2, + "tags": [ + "parameters" + ] + }, + "outputs": [], + "source": [ + "CLINIC: str = 'data/alzheimer/meta.csv' # clincial data\n", + "fname_omics: str = 'data/alzheimer/proteome.csv' # omics data\n", + "TARGET: str = '_primary biochemical AD classification' # target column in CLINIC data\n", + "n_features_max: int = 15\n", + "VAL_IDS: str = '' #\n", + "VAL_IDS_query: str = ''\n", + "weights: bool = True\n", + "FOLDER = 'alzheimer'" + ] + }, + { + "cell_type": "markdown", + "id": "f25d1d83", + "metadata": {}, + "source": [ + "# Setup\n", + "## Load data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "dfd03726", + "metadata": {}, + "outputs": [], + "source": [ + "clinic = pd.read_csv(CLINIC, index_col=0)\n", + "cols_clinic = njab.pandas.get_colums_accessor(clinic)\n", + "omics = pd.read_csv(fname_omics, index_col=0)" + ] + }, + { + "cell_type": "markdown", + "id": "ac9733ac", + "metadata": {}, + "source": [ + "Data shapes" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5d4fc76e", + "metadata": {}, + "outputs": [], + "source": [ + "omics.shape, clinic.shape" + ] + }, + { + "cell_type": "markdown", + "id": "f57daf2b", + "metadata": {}, + "source": [ + "See how common omics features are and remove feature below choosen frequency cutoff" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5e73155b", + "metadata": {}, + "outputs": [], + "source": [ + "ax = omics.notna().sum().sort_values().plot(rot=45)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "f12c754f", + "metadata": {}, + "outputs": [], + "source": [ + "freq_cutoff = 0.5\n", + "M_before = omics.shape[1]\n", + "omics = omics.dropna(thresh=int(len(omics) * freq_cutoff), axis=1)\n", + "M_after = omics.shape[1]\n", + "msg = (f\"Removed {M_before-M_after} features with more than {freq_cutoff*100}% missing values.\"\n", + " f\"\\nRemaining features: {M_after} (of {M_before})\")\n", + "print(msg)" + ] + }, + { + "cell_type": "markdown", + "id": "8d7beafb", + "metadata": {}, + "source": [ + "## Clinical data\n", + "View clinical data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d13fb7c2", + "metadata": {}, + "outputs": [], + "source": [ + "clinic" + ] + }, + { + "cell_type": "markdown", + "id": "5b3c0e95", + "metadata": {}, + "source": [ + "## Target" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "58064aca", + "metadata": {}, + "outputs": [], + "source": [ + "njab.pandas.value_counts_with_margins(clinic[TARGET])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a3b3f912", + "metadata": { + "lines_to_next_cell": 2 + }, + "outputs": [], + "source": [ + "target_counts = clinic[TARGET].value_counts()\n", + "\n", + "if target_counts.sum() < len(clinic):\n", + " print(\n", + " \"Target has missing values.\"\n", + " f\" Can only use {target_counts.sum()} of {len(clinic)} samples.\"\n", + " )\n", + " mask = clinic[TARGET].notna()\n", + " clinic, omics = clinic.loc[mask], omics.loc[mask]\n", + "\n", + "TARGET_LABEL = 'AD'\n", + "\n", + "y_obj = clinic[TARGET].rename(TARGET_LABEL)\n", + "y = pd.get_dummies(y_obj)[\"biochemical AD\"].rename(TARGET_LABEL)\n", + "\n", + "target_counts" + ] + }, + { + "cell_type": "markdown", + "id": "410f6149", + "metadata": {}, + "source": [ + "Encode some clincial variables as binary" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "cfca3904", + "metadata": {}, + "outputs": [], + "source": [ + "dummies_collection_site = pd.get_dummies(clinic['_collection site']) # reference is first column (Berlin)\n", + "dummies_collection_site.describe()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "443c8da1", + "metadata": { + "lines_to_next_cell": 2 + }, + "outputs": [], + "source": [ + "clinic_for_ml = dummies_collection_site.iloc[:, 1:]\n", + "clinic_for_ml = (clinic_for_ml\n", + " .join(pd\n", + " .get_dummies(clinic['_gender'])\n", + " .rename(columns={'f': 'female', 'm': 'male'})\n", + " .iloc[:, 1:])\n", + " ).assign(age=clinic['_age at CSF collection'])\n", + "clinic_for_ml" + ] + }, + { + "cell_type": "markdown", + "id": "decb5a8d", + "metadata": {}, + "source": [ + "## Test IDs" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "99d4eaf4", + "metadata": {}, + "outputs": [], + "source": [ + "olink_val, clinic_val = None, None\n", + "if not VAL_IDS:\n", + " if VAL_IDS_query:\n", + " logging.warning(f\"Querying index using: {VAL_IDS_query}\")\n", + " VAL_IDS = clinic.filter(like='Cflow', axis=0).index.to_list()\n", + " logging.warning(f\"Found {len(VAL_IDS)} Test-IDs\")\n", + " else:\n", + " logging.warning(\"Create train and test split.\")\n", + " _, VAL_IDS = sklearn.model_selection.train_test_split(\n", + " clinic.index,\n", + " test_size=0.2,\n", + " random_state=123,\n", + " stratify=clinic[TARGET])\n", + " VAL_IDS = list(VAL_IDS)\n", + "elif isinstance(VAL_IDS, str):\n", + " VAL_IDS = VAL_IDS.split(\",\")\n", + "else:\n", + " raise ValueError(\"Provide IDs in csv format as str: 'ID1,ID2'\")\n", + "VAL_IDS" + ] + }, + { + "cell_type": "markdown", + "id": "1df7f7c3", + "metadata": {}, + "source": [ + "## Combine clinical and olink data\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "88bdaf83", + "metadata": {}, + "outputs": [], + "source": [ + "# in case you need to subselect\n", + "feat_to_consider = clinic_for_ml.columns.to_list()\n", + "feat_to_consider += omics.columns.to_list()\n", + "feat_to_consider" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1351ebfa", + "metadata": {}, + "outputs": [], + "source": [ + "# predictors = feat_clinic + olink.columns.to_list()\n", + "model_name = 'all'\n", + "X = clinic_for_ml.join(omics)[feat_to_consider]\n", + "X" + ] + }, + { + "cell_type": "markdown", + "id": "66f3e22b", + "metadata": {}, + "source": [ + "## Data Splits -> train and test split" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "55f1a104", + "metadata": { + "lines_to_next_cell": 2 + }, + "outputs": [], + "source": [ + "TRAIN_LABEL = 'train'\n", + "TEST_LABEL = 'test'\n", + "if VAL_IDS:\n", + " diff = pd.Index(VAL_IDS)\n", + " VAL_IDS = X.index.intersection(VAL_IDS)\n", + " if len(diff) < len(VAL_IDS):\n", + " logging.warning(\"Some requested validation IDs are not in the data: \"\n", + " \",\".join(str(x) for x in diff.difference(VAL_IDS)))\n", + " X_val = X.loc[VAL_IDS]\n", + " X = X.drop(VAL_IDS)\n", + "\n", + " use_val_split = True\n", + "\n", + " y_val = y.loc[VAL_IDS]\n", + " y_obj_val = y_obj.loc[VAL_IDS]\n", + " y = y.drop(VAL_IDS)\n", + " y_obj = y_obj.drop(VAL_IDS)" + ] + }, + { + "cell_type": "markdown", + "id": "8f4bd650", + "metadata": { + "lines_to_next_cell": 2 + }, + "source": [ + "## Output folder" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "bb94cf25", + "metadata": {}, + "outputs": [], + "source": [ + "FOLDER = Path(FOLDER)\n", + "FOLDER.mkdir(exist_ok=True, parents=True)\n", + "FOLDER" + ] + }, + { + "cell_type": "markdown", + "id": "e3017e69", + "metadata": {}, + "source": [ + "### Outputs" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4ae0d1e6", + "metadata": {}, + "outputs": [], + "source": [ + "# out\n", + "files_out = {}\n", + "fname = FOLDER / 'log_reg.xlsx'\n", + "files_out[fname.stem] = fname\n", + "writer = pd.ExcelWriter(fname)\n", + "fname" + ] + }, + { + "cell_type": "markdown", + "id": "c0313041", + "metadata": {}, + "source": [ + "## Collect test predictions" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "cbbe5b61", + "metadata": {}, + "outputs": [], + "source": [ + "predictions = y_val.to_frame('true')" + ] + }, + { + "cell_type": "markdown", + "id": "5d87456a", + "metadata": {}, + "source": [ + "## Deal with missing values globally - impute" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "bb401c58", + "metadata": {}, + "outputs": [], + "source": [ + "feat_w_missings = X.isna().sum()\n", + "feat_w_missings = feat_w_missings.loc[feat_w_missings > 0]\n", + "feat_w_missings" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d9131bfc", + "metadata": {}, + "outputs": [], + "source": [ + "row_w_missing = X.isna().sum(axis=1).astype(bool)\n", + "col_w_missing = X.isna().sum(axis=0).astype(bool)\n", + "X.loc[row_w_missing, col_w_missing]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4c129725", + "metadata": { + "lines_to_next_cell": 2 + }, + "outputs": [], + "source": [ + "median_imputer = sklearn.impute.SimpleImputer(strategy='median')\n", + "\n", + "X = njab.sklearn.transform_DataFrame(X, median_imputer.fit_transform)\n", + "X_val = njab.sklearn.transform_DataFrame(X_val, median_imputer.transform)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "399775b4", + "metadata": {}, + "outputs": [], + "source": [ + "assert X.isna().sum().sum() == 0" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7feea514", + "metadata": {}, + "outputs": [], + "source": [ + "X.shape, X_val.shape" + ] + }, + { + "cell_type": "markdown", + "id": "af76623e", + "metadata": {}, + "source": [ + "# Principal Components\n", + "\n", + "- [ ] base on selected data\n", + "- binary features do not strictly need to be normalized" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "65c0c701", + "metadata": {}, + "outputs": [], + "source": [ + "scaler = StandardScaler()\n", + "X_scaled = scaler.fit_transform(X)\n", + "\n", + "PCs, pca = njab_pca.run_pca(X_scaled, n_components=None)\n", + "files_out[\"var_explained_by_PCs.pdf\"] = FOLDER / \"var_explained_by_PCs.pdf\"\n", + "ax = njab_pca.plot_explained_variance(pca)\n", + "ax.locator_params(axis='x', integer=True)\n", + "njab.plotting.savefig(ax.get_figure(), files_out[\"var_explained_by_PCs.pdf\"])\n", + "X_scaled.shape" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "13270190", + "metadata": {}, + "outputs": [], + "source": [ + "files_out['scatter_first_5PCs.pdf'] = FOLDER / 'scatter_first_5PCs.pdf'\n", + "\n", + "fig, axes = plt.subplots(5, 2, figsize=(8.3, 11.7), layout='constrained')\n", + "PCs = PCs.join(y.astype('category'))\n", + "up_to = min(PCs.shape[-1], 5)\n", + "for (i, j), ax in zip(itertools.combinations(range(up_to), 2), axes.flatten()):\n", + " PCs.plot.scatter(i, j, c=TARGET_LABEL, cmap='Paired', ax=ax)\n", + "_ = PCs.pop(TARGET_LABEL)\n", + "njab.plotting.savefig(fig, files_out['scatter_first_5PCs.pdf'])" + ] + }, + { + "cell_type": "markdown", + "id": "443b86d1", + "metadata": {}, + "source": [ + "# UMAP" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d74d8c44", + "metadata": {}, + "outputs": [], + "source": [ + "reducer = umap.UMAP()\n", + "embedding = reducer.fit_transform(X_scaled)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4d5684ff", + "metadata": {}, + "outputs": [], + "source": [ + "files_out['umap.pdf'] = FOLDER / 'umap.pdf'\n", + "\n", + "embedding = pd.DataFrame(embedding,\n", + " index=X_scaled.index,\n", + " columns=['UMAP 1',\n", + " 'UMAP 2']).join(y.astype('category'))\n", + "ax = embedding.plot.scatter('UMAP 1', 'UMAP 2', c=TARGET_LABEL, cmap='Paired')\n", + "njab.plotting.savefig(ax.get_figure(), files_out['umap.pdf'])" + ] + }, + { + "cell_type": "markdown", + "id": "39575329", + "metadata": {}, + "source": [ + "# Baseline Model - Logistic Regression\n", + "- `age`, `decompensated`, `MELD-score`\n", + "- use weigthing to counter class imbalances" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9affe828", + "metadata": {}, + "outputs": [], + "source": [ + "# run nb with parameters\n", + "# name_model = 'baseline'\n", + "# cols_base_model = [cols_clinic.Age, cols_clinic.DecomensatedAtDiagnosis, cols_clinic.MELD_score] # MELD score -> death" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7b9f276a", + "metadata": {}, + "outputs": [], + "source": [ + "if weights:\n", + " weights = 'balanced'\n", + " cutoff = 0.5\n", + "else:\n", + " cutoff = None\n", + " weights = None" + ] + }, + { + "cell_type": "markdown", + "id": "12514e6d", + "metadata": {}, + "source": [ + "# Logistic Regression\n", + "Procedure:\n", + "1. Select best set of features from entire feature set selected using CV on train split\n", + "2. Retrain best model configuration using entire train split and evalute on test split" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1fe410fa", + "metadata": {}, + "outputs": [], + "source": [ + "# # Scaled\n", + "splits = Splits(X_train=X_scaled,\n", + " X_test=scaler.transform(X_val),\n", + " y_train=y,\n", + " y_test=y_val)\n", + "\n", + "# splits = Splits(X_train=X,\n", + "# X_test=X_val,\n", + "# y_train=y, y_test=y_val)\n", + "\n", + "model = sklearn.linear_model.LogisticRegression(penalty='l2', class_weight=weights)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1152d78f", + "metadata": {}, + "outputs": [], + "source": [ + "scoring = [\n", + " 'precision', 'recall', 'f1', 'balanced_accuracy', 'roc_auc',\n", + " 'average_precision'\n", + "]\n", + "scoring = {k: k for k in scoring}\n", + "# do not average log loss for AIC and BIC calculations\n", + "scoring['log_loss'] = make_scorer(log_loss,\n", + " greater_is_better=True,\n", + " normalize=False)\n", + "cv_feat = njab.sklearn.find_n_best_features(\n", + " X=splits.X_train,\n", + " y=splits.y_train,\n", + " model=model,\n", + " name=TARGET_LABEL,\n", + " groups=y,\n", + " n_features_max=n_features_max,\n", + " scoring=scoring,\n", + " return_train_score=True,\n", + " # fit_params=dict(sample_weight=weights)\n", + ")\n", + "cv_feat = cv_feat.groupby('n_features').agg(['mean', 'std'])\n", + "cv_feat" + ] + }, + { + "cell_type": "markdown", + "id": "8aa1a6e1", + "metadata": {}, + "source": [ + "Add AIC and BIC for model selection" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "f0d3b622", + "metadata": {}, + "outputs": [], + "source": [ + "# AIC vs BIC on train and test data with bigger is better\n", + "IC_criteria = pd.DataFrame()\n", + "N_split = {\n", + " 'train': round(len(splits.X_train) * 0.8),\n", + " 'test': round(len(splits.X_train) * 0.2)\n", + "}\n", + "\n", + "# IC_criteria[('test_log_loss', 'mean')] = cv_feat[\n", + "# ('test_log_loss', 'mean')]\n", + "# IC_criteria[('train_log_loss', 'mean')] = cv_feat[\n", + "# ('train_log_loss', 'mean')]\n", + "for _split in ('train', 'test'):\n", + "\n", + " IC_criteria[(f'{_split}_neg_AIC',\n", + " 'mean')] = -(2 * cv_feat.index.to_series() -\n", + " 2 * cv_feat[(f'{_split}_log_loss', 'mean')])\n", + " IC_criteria[(\n", + " f'{_split}_neg_BIC',\n", + " 'mean')] = -(cv_feat.index.to_series() * np.log(N_split[_split]) -\n", + " 2 * cv_feat[(f'{_split}_log_loss', 'mean')])\n", + "IC_criteria.columns = pd.MultiIndex.from_tuples(IC_criteria.columns)\n", + "IC_criteria" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ec328442", + "metadata": {}, + "outputs": [], + "source": [ + "cv_feat = cv_feat.join(IC_criteria)\n", + "cv_feat = cv_feat.filter(regex=\"train|test\", axis=1).style.highlight_max(\n", + " axis=0, subset=pd.IndexSlice[:, pd.IndexSlice[:, 'mean']])\n", + "cv_feat" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "74372296", + "metadata": {}, + "outputs": [], + "source": [ + "cv_feat.to_excel(writer, 'CV', float_format='%.3f')\n", + "cv_feat = cv_feat.data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5dbfe4a0", + "metadata": {}, + "outputs": [], + "source": [ + "mask = cv_feat.columns.levels[0].str[:4] == 'test'\n", + "scores_cols = cv_feat.columns.levels[0][mask]\n", + "n_feat_best = cv_feat.loc[:, pd.IndexSlice[scores_cols, 'mean']].idxmax()\n", + "n_feat_best.name = 'best'\n", + "n_feat_best.to_excel(writer, 'n_feat_best')\n", + "n_feat_best" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6e0b48e7", + "metadata": { + "lines_to_next_cell": 2 + }, + "outputs": [], + "source": [ + "results_model = njab.sklearn.run_model(\n", + " model=model,\n", + " splits=splits,\n", + " # n_feat_to_select=n_feat_best.loc['test_f1', 'mean'],\n", + " n_feat_to_select=n_feat_best.loc['test_roc_auc', 'mean'],\n", + " # n_feat_to_select=n_feat_best.loc['test_neg_AIC', 'mean'],\n", + " # n_feat_to_select=int(n_feat_best.mode()),\n", + " # fit_params=dict(sample_weight=weights)\n", + ")\n", + "\n", + "results_model.name = model_name" + ] + }, + { + "cell_type": "markdown", + "id": "7a95d628", + "metadata": {}, + "source": [ + "## ROC" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "bcf6ade2", + "metadata": {}, + "outputs": [], + "source": [ + "ax = plot_auc(results_model,\n", + " label_train=TRAIN_LABEL,\n", + " label_test=TEST_LABEL,\n", + " figsize=(4, 2))\n", + "files_out['ROAUC'] = FOLDER / 'plot_roauc.pdf'\n", + "njab.plotting.savefig(ax.get_figure(), files_out['ROAUC'])" + ] + }, + { + "cell_type": "markdown", + "id": "e1810402", + "metadata": {}, + "source": [ + "## PRC" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a84c3ed4", + "metadata": {}, + "outputs": [], + "source": [ + "ax = plot_prc(results_model,\n", + " label_train=TRAIN_LABEL,\n", + " label_test=TEST_LABEL,\n", + " figsize=(4, 2))\n", + "files_out['PRAUC'] = FOLDER / 'plot_prauc.pdf'\n", + "njab.plotting.savefig(ax.get_figure(), files_out['PRAUC'])" + ] + }, + { + "cell_type": "markdown", + "id": "4449d86c", + "metadata": {}, + "source": [ + "## Coefficients with/out std. errors" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1b43a2d9", + "metadata": {}, + "outputs": [], + "source": [ + "pd.DataFrame({\n", + " 'coef': results_model.model.coef_.flatten(),\n", + " 'name': results_model.model.feature_names_in_\n", + "})" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9e92091b", + "metadata": {}, + "outputs": [], + "source": [ + "results_model.model.intercept_" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "c51a93bd", + "metadata": {}, + "outputs": [], + "source": [ + "sm_logit = sm.Logit(endog=splits.y_train,\n", + " exog=sm.add_constant(\n", + " splits.X_train[results_model.selected_features]))\n", + "sm_logit = sm_logit.fit()\n", + "sm_logit.summary()" + ] + }, + { + "cell_type": "markdown", + "id": "56817edd", + "metadata": {}, + "source": [ + "## Selected Features" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e792d81b", + "metadata": {}, + "outputs": [], + "source": [ + "des_selected_feat = splits.X_train[results_model.selected_features].describe()\n", + "des_selected_feat.to_excel(writer, 'sel_feat', float_format='%.3f')\n", + "des_selected_feat" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "bb6aa59e", + "metadata": {}, + "outputs": [], + "source": [ + "fig = plt.figure(figsize=(6, 6))\n", + "files_out['corr_plot_train.pdf'] = FOLDER / 'corr_plot_train.pdf'\n", + "_ = corrplot(X[results_model.selected_features].join(y).corr(), size_scale=300)\n", + "njab.plotting.savefig(fig, files_out['corr_plot_train.pdf'])" + ] + }, + { + "cell_type": "markdown", + "id": "e3598b5b", + "metadata": { + "lines_to_next_cell": 2 + }, + "source": [ + "## Plot training data scores" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2c05f839", + "metadata": {}, + "outputs": [], + "source": [ + "N_BINS = 20\n", + "score = get_score(clf=results_model.model,\n", + " X=splits.X_train[results_model.selected_features],\n", + " pos=1)\n", + "ax = score.hist(bins=N_BINS)\n", + "files_out['hist_score_train.pdf'] = FOLDER / 'hist_score_train.pdf'\n", + "njab.plotting.savefig(ax.get_figure(), files_out['hist_score_train.pdf'])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "fef3f684", + "metadata": {}, + "outputs": [], + "source": [ + "# score_val\n", + "pred_bins = get_target_count_per_bin(score, y, n_bins=N_BINS)\n", + "ax = pred_bins.plot(kind='bar', ylabel='count')\n", + "files_out[\n", + " 'hist_score_train_target.pdf'] = FOLDER / 'hist_score_train_target.pdf'\n", + "njab.plotting.savefig(ax.get_figure(), files_out['hist_score_train_target.pdf'])\n", + "# pred_bins" + ] + }, + { + "cell_type": "markdown", + "id": "8ce7379e", + "metadata": {}, + "source": [ + "## Test data scores" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9f20da4c", + "metadata": { + "lines_to_next_cell": 2 + }, + "outputs": [], + "source": [ + "score_val = get_score(clf=results_model.model,\n", + " X=splits.X_test[results_model.selected_features],\n", + " pos=1)\n", + "predictions['score'] = score_val\n", + "ax = score_val.hist(bins=N_BINS) # list(x/N_BINS for x in range(0,N_BINS)))\n", + "ax.set_ylabel('count')\n", + "ax.set_xlim(0, 1)\n", + "files_out['hist_score_test.pdf'] = FOLDER / 'hist_score_test.pdf'\n", + "njab.plotting.savefig(ax.get_figure(), files_out['hist_score_test.pdf'])\n", + "pred_bins_val = get_target_count_per_bin(score_val, y_val, n_bins=N_BINS)\n", + "ax = pred_bins_val.plot(kind='bar', ylabel='count')\n", + "ax.locator_params(axis='y', integer=True)\n", + "files_out['hist_score_test_target.pdf'] = FOLDER / 'hist_score_test_target.pdf'\n", + "njab.plotting.savefig(ax.get_figure(), files_out['hist_score_test_target.pdf'])\n", + "# pred_bins_val" + ] + }, + { + "cell_type": "markdown", + "id": "53800467", + "metadata": {}, + "source": [ + "# Performance evaluations" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d1adaa06", + "metadata": {}, + "outputs": [], + "source": [ + "prc = pd.DataFrame(results_model.train.prc,\n", + " index='precision recall cutoffs'.split())\n", + "prc" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "f1cb58cf", + "metadata": {}, + "outputs": [], + "source": [ + "prc.loc['f1_score'] = 2 * (prc.loc['precision'] * prc.loc['recall']) / (\n", + " 1 / prc.loc['precision'] + 1 / prc.loc['recall'])\n", + "f1_max = prc[prc.loc['f1_score'].argmax()]\n", + "f1_max" + ] + }, + { + "cell_type": "markdown", + "id": "2a4ef6ad", + "metadata": {}, + "source": [ + "Cutoff set" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9212bb30", + "metadata": {}, + "outputs": [], + "source": [ + "cutoff = float(f1_max.loc['cutoffs'])\n", + "cutoff" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9bc5bd10", + "metadata": {}, + "outputs": [], + "source": [ + "y_pred_val = njab.sklearn.scoring.get_custom_pred(\n", + " clf=results_model.model,\n", + " X=splits.X_test[results_model.selected_features],\n", + " cutoff=cutoff)\n", + "predictions[model_name] = y_pred_val\n", + "predictions['dead'] = y_val\n", + "_ = ConfusionMatrix(y_val, y_pred_val).as_dataframe()\n", + "_.columns = pd.MultiIndex.from_tuples([\n", + " (t[0] + f\" - {cutoff:.3f}\", t[1]) for t in _.columns\n", + "])\n", + "_.to_excel(writer, \"CM_test_cutoff_adapted\")\n", + "_" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "0082d20c", + "metadata": {}, + "outputs": [], + "source": [ + "y_pred_val = get_pred(clf=results_model.model,\n", + " X=splits.X_test[results_model.selected_features])\n", + "predictions[model_name] = y_pred_val\n", + "predictions['dead'] = y_val\n", + "_ = ConfusionMatrix(y_val, y_pred_val).as_dataframe()\n", + "_.columns = pd.MultiIndex.from_tuples([\n", + " (t[0] + f\" - {0.5}\", t[1]) for t in _.columns\n", + "])\n", + "_.to_excel(writer, \"CM_test_cutoff_0.5\")\n", + "_" + ] + }, + { + "cell_type": "markdown", + "id": "a1326dcd", + "metadata": {}, + "source": [ + "# Multiplicative decompositon" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d1a69f39", + "metadata": {}, + "outputs": [], + "source": [ + "\n", + "\n", + "def get_lr_multiplicative_decomposition(results, X, score, y):\n", + " components = X[results.selected_features].multiply(results.model.coef_)\n", + " components['intercept'] = float(results.model.intercept_)\n", + " components = np.exp(components)\n", + " components['score'] = score\n", + " components[TARGET] = y\n", + " components = components.sort_values('score', ascending=False)\n", + " return components\n", + "\n", + "\n", + "components = get_lr_multiplicative_decomposition(results=results_model,\n", + " X=splits.X_train,\n", + " score=score,\n", + " y=y)\n", + "components.to_excel(writer, 'decomp_multiplicative_train')\n", + "components.to_excel(writer,\n", + " 'decomp_multiplicative_train_view',\n", + " float_format='%.5f')\n", + "components.head(10)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4fac3d3a", + "metadata": {}, + "outputs": [], + "source": [ + "components_test = get_lr_multiplicative_decomposition(results=results_model,\n", + " X=splits.X_test,\n", + " score=score_val,\n", + " y=y_val)\n", + "components_test.to_excel(writer, 'decomp_multiplicative_test')\n", + "components_test.to_excel(writer,\n", + " 'decomp_multiplicative_test_view',\n", + " float_format='%.5f')\n", + "components_test.head(10)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "34523c6d", + "metadata": {}, + "outputs": [], + "source": [ + "pivot = y.to_frame()\n", + "pivot['pred'] = results_model.model.predict(\n", + " splits.X_train[results_model.selected_features])\n", + "pivot.describe().iloc[:2]" + ] + }, + { + "cell_type": "markdown", + "id": "480dedba", + "metadata": { + "lines_to_next_cell": 0 + }, + "source": [ + "# Plot TP, TN, FP and FN on PCA plot\n", + "\n", + "## UMAP" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8f80aa81", + "metadata": {}, + "outputs": [], + "source": [ + "reducer = umap.UMAP(random_state=42)\n", + "# bug: how does UMAP works with only one feature?\n", + "# make sure to have two or more features?\n", + "M_sel = len(results_model.selected_features)\n", + "if M_sel > 1:\n", + " embedding = reducer.fit_transform(X_scaled[results_model.selected_features])\n", + "\n", + " embedding = pd.DataFrame(embedding,\n", + " index=X_scaled.index,\n", + " columns=['UMAP dimension 1', 'UMAP dimension 2'\n", + " ]).join(y.astype('category'))\n", + " display(embedding.head(3))\n", + "else:\n", + " embedding = None" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4ad7133d", + "metadata": {}, + "outputs": [], + "source": [ + "predictions['label'] = predictions.apply(\n", + " lambda x: njab.sklearn.scoring.get_label_binary_classification(\n", + " x['true'], x[model_name]),\n", + " axis=1)\n", + "mask = predictions[['true', model_name]].sum(axis=1).astype(bool)\n", + "predictions.loc[mask].sort_values('score', ascending=False)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "de83e3de", + "metadata": {}, + "outputs": [], + "source": [ + "X_val_scaled = scaler.transform(X_val)\n", + "if embedding is not None:\n", + " embedding_val = pd.DataFrame(reducer.transform(\n", + " X_val_scaled[results_model.selected_features]),\n", + " index=X_val_scaled.index,\n", + " columns=['UMAP dimension 1', 'UMAP dimension 2'])\n", + " embedding_val.sample(3)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b5388726", + "metadata": {}, + "outputs": [], + "source": [ + "pred_train = (\n", + " y.to_frame('true')\n", + " # .join(get_score(clf=results_model.model, X=splits.X_train[results_model.selected_features], pos=1))\n", + " .join(score.rename('score')).join(\n", + " get_pred(\n", + " results_model.model,\n", + " splits.X_train[results_model.selected_features]).rename(model_name))\n", + ")\n", + "pred_train['label'] = pred_train.apply(\n", + " lambda x: njab.sklearn.scoring.get_label_binary_classification(\n", + " x['true'], x[model_name]),\n", + " axis=1)\n", + "pred_train.sample(5)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5af8f673", + "metadata": {}, + "outputs": [], + "source": [ + "colors = seaborn.color_palette(n_colors=4)\n", + "colors" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ce405ef1", + "metadata": {}, + "outputs": [], + "source": [ + "if embedding is not None:\n", + " fig, axes = plt.subplots(1, 2, figsize=(8, 4), sharex=True, sharey=True)\n", + " for _embedding, ax, _title, _model_pred_label in zip(\n", + " [embedding, embedding_val], axes, [TRAIN_LABEL, TEST_LABEL],\n", + " [pred_train['label'], predictions['label']]):\n", + " ax = seaborn.scatterplot(\n", + " x=_embedding.iloc[:, 0],\n", + " y=_embedding.iloc[:, 1],\n", + " hue=_model_pred_label,\n", + " hue_order=['TN', 'TP', 'FN', 'FP'],\n", + " palette=[colors[0], colors[2], colors[1], colors[3]],\n", + " ax=ax)\n", + " ax.set_title(_title)\n", + "\n", + " # files_out['pred_pca_labeled'] = FOLDER / 'pred_pca_labeled.pdf'\n", + " # njab.plotting.savefig(fig, files_out['pred_pca_labeled'])\n", + "\n", + " files_out['umap_sel_feat.pdf'] = FOLDER / 'umap_sel_feat.pdf'\n", + " njab.plotting.savefig(ax.get_figure(), files_out['umap_sel_feat.pdf'])" + ] + }, + { + "cell_type": "markdown", + "id": "5bf13052", + "metadata": {}, + "source": [ + "### Interactive UMAP plot" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9063c8fe", + "metadata": {}, + "outputs": [], + "source": [ + "if embedding is not None:\n", + " embedding = embedding.join(X[results_model.selected_features])\n", + " embedding_val = embedding_val.join(X_val[results_model.selected_features])\n", + " embedding['label'], embedding_val['label'] = pred_train['label'], predictions['label']\n", + " embedding['group'], embedding_val['group'] = TRAIN_LABEL, TEST_LABEL\n", + " combined_embeddings = pd.concat([embedding, embedding_val])\n", + " combined_embeddings.index.name = 'ID'" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9bf92031", + "metadata": {}, + "outputs": [], + "source": [ + "if embedding is not None:\n", + " cols = combined_embeddings.columns\n", + "\n", + " TEMPLATE = 'none'\n", + " defaults = dict(width=1600, height=700, template=TEMPLATE)\n", + "\n", + " fig = px.scatter(combined_embeddings.round(3).reset_index(),\n", + " x=cols[0],\n", + " y=cols[1],\n", + " color='label',\n", + " facet_col='group',\n", + " hover_data=['ID'] + results_model.selected_features,\n", + " **defaults)\n", + " fig.for_each_annotation(lambda a: a.update(text=a.text.split(\"=\")[1]))\n", + "\n", + " fname = FOLDER / 'umap_sel_feat.html'\n", + " files_out[fname.name] = fname\n", + " fig.write_html(fname)\n", + " print(fname)" + ] + }, + { + "cell_type": "markdown", + "id": "4ff423dd", + "metadata": {}, + "source": [ + "## PCA" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2d8f97b1", + "metadata": {}, + "outputs": [], + "source": [ + "PCs_train, pca = njab_pca.run_pca(X_scaled[results_model.selected_features], n_components=None)\n", + "ax = njab_pca.plot_explained_variance(pca)\n", + "ax.locator_params(axis='x', integer=True)\n", + "\n", + "fname = FOLDER / \"feat_sel_PCA_var_explained_by_PCs.pdf\"\n", + "files_out[fname.name] = fname\n", + "njab.plotting.savefig(ax.get_figure(), fname)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "c7d3d73f", + "metadata": {}, + "outputs": [], + "source": [ + "PCs_val = pca.transform(X_val_scaled[results_model.selected_features])\n", + "PCs_val = pd.DataFrame(PCs_val, index=X_val_scaled.index, columns=PCs_train.columns)\n", + "PCs_val" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "80546d91", + "metadata": { + "lines_to_next_cell": 2 + }, + "outputs": [], + "source": [ + "if M_sel > 1:\n", + " fig, axes = plt.subplots(1, 2, figsize=(8, 4), sharex=True, sharey=True)\n", + " for _embedding, ax, _title, _model_pred_label in zip(\n", + " [PCs_train, PCs_val],\n", + " axes,\n", + " [TRAIN_LABEL, TEST_LABEL],\n", + " [pred_train['label'], predictions['label']]):\n", + " ax = seaborn.scatterplot(\n", + " x=_embedding.iloc[:, 0],\n", + " y=_embedding.iloc[:, 1],\n", + " hue=_model_pred_label,\n", + " hue_order=['TN', 'TP', 'FN', 'FP'],\n", + " palette=[colors[0], colors[2], colors[1], colors[3]],\n", + " ax=ax)\n", + " ax.set_title(_title)\n", + "\n", + " fname = FOLDER / 'pca_sel_feat.pdf'\n", + " files_out[fname.name] = fname\n", + " njab.plotting.savefig(ax.get_figure(), fname)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d5d50f37", + "metadata": { + "lines_to_next_cell": 2 + }, + "outputs": [], + "source": [ + "if M_sel > 1:\n", + " max_rows = min(3, len(results_model.selected_features))\n", + " fig, axes = plt.subplots(max_rows, 2,\n", + " figsize=(8.3, 11.7),\n", + " sharex=False, sharey=False,\n", + " layout='constrained')\n", + "\n", + " for axes_col, (_embedding, _title, _model_pred_label) in enumerate(zip(\n", + " [PCs_train, PCs_val],\n", + " [TRAIN_LABEL, TEST_LABEL],\n", + " [pred_train['label'], predictions['label']])):\n", + " _row = 0\n", + " axes[_row, axes_col].set_title(_title)\n", + " for (i, j) in itertools.combinations(range(max_rows), 2):\n", + " ax = seaborn.scatterplot(\n", + " x=_embedding.iloc[:, i],\n", + " y=_embedding.iloc[:, j],\n", + " hue=_model_pred_label,\n", + " hue_order=['TN', 'TP', 'FN', 'FP'],\n", + " palette=[colors[0], colors[2], colors[1], colors[3]],\n", + " ax=axes[_row, axes_col])\n", + " _row += 1\n", + "\n", + " fname = FOLDER / f'pca_sel_feat_up_to_{max_rows}.pdf'\n", + " files_out[fname.name] = fname\n", + " njab.plotting.savefig(ax.get_figure(), fname)" + ] + }, + { + "cell_type": "markdown", + "id": "f86d0229", + "metadata": {}, + "source": [ + "### Features\n", + "- top 3 scaled n_features_max (scatter)\n", + "- or unscalled single features (swarmplot)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "44680bdd", + "metadata": { + "lines_to_next_cell": 2 + }, + "outputs": [], + "source": [ + "if M_sel > 1:\n", + " max_rows = min(3, len(results_model.selected_features))\n", + " fig, axes = plt.subplots(max_rows, 2,\n", + " figsize=(8.3, 11.7),\n", + " sharex=False,\n", + " sharey=False,\n", + " layout='constrained')\n", + "\n", + " for axes_col, (_embedding, _title, _model_pred_label) in enumerate(zip(\n", + " [X_scaled[results_model.selected_features],\n", + " X_val_scaled[results_model.selected_features]],\n", + " [TRAIN_LABEL, TEST_LABEL],\n", + " [pred_train['label'], predictions['label']])):\n", + " _row = 0\n", + " axes[_row, axes_col].set_title(_title)\n", + " for (i, j) in itertools.combinations(range(max_rows), 2):\n", + " ax = seaborn.scatterplot(\n", + " x=_embedding.iloc[:, i],\n", + " y=_embedding.iloc[:, j],\n", + " hue=_model_pred_label,\n", + " hue_order=['TN', 'TP', 'FN', 'FP'],\n", + " palette=[colors[0], colors[2], colors[1], colors[3]],\n", + " ax=axes[_row, axes_col])\n", + " ! scale each row and each column\n", + " # X_scaled[results_model.selected_features][i]\n", + " # X_val_scaled[results_model.selected_features][j]\n", + " _row += 1\n", + "\n", + " fname = FOLDER / f'sel_feat_up_to_{max_rows}.pdf'\n", + " files_out[fname.name] = fname\n", + " njab.plotting.savefig(ax.get_figure(), fname)\n", + "else:\n", + " fig, axes = plt.subplots(1, 1,\n", + " figsize=(6, 2),\n", + " layout='constrained'\n", + " )\n", + " single_feature = results_model.selected_features[0]\n", + " data = pd.concat([\n", + " X[single_feature].to_frame().join(pred_train['label']).assign(group=TRAIN_LABEL),\n", + " X_val[single_feature].to_frame().join(predictions['label']).assign(group=TEST_LABEL)\n", + " ])\n", + " ax = seaborn.swarmplot(data=data,\n", + " x='group',\n", + " y=single_feature,\n", + " hue='label',\n", + " ax=axes\n", + " )\n", + " fname = FOLDER / f'sel_feat_{single_feature}.pdf'\n", + " files_out[fname.name] = fname\n", + " njab.plotting.savefig(ax.get_figure(), fname)" + ] + }, + { + "cell_type": "markdown", + "id": "4107326d", + "metadata": {}, + "source": [ + "## Annotation of Errors for manuel analysis\n", + "\n", + "-saved to excel table" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "989fdd99", + "metadata": { + "lines_to_next_cell": 2 + }, + "outputs": [], + "source": [ + "X[results_model.selected_features].join(pred_train).to_excel(\n", + " writer, sheet_name='pred_train_annotated', float_format=\"%.3f\")\n", + "X_val[results_model.selected_features].join(predictions).to_excel(\n", + " writer, sheet_name='pred_test_annotated', float_format=\"%.3f\")" + ] + }, + { + "cell_type": "markdown", + "id": "c1dae149", + "metadata": {}, + "source": [ + "# Outputs" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "03584713", + "metadata": {}, + "outputs": [], + "source": [ + "writer.close()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "463e3223", + "metadata": {}, + "outputs": [], + "source": [ + "files_out" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "c44b0ac2", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "jupytext": { + "formats": "ipynb,py:percent" + }, + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/tutorial/log_reg.py b/tutorial/log_reg.py new file mode 100644 index 0000000..59d02bc --- /dev/null +++ b/tutorial/log_reg.py @@ -0,0 +1,876 @@ +# --- +# jupyter: +# jupytext: +# formats: ipynb,py:percent +# text_representation: +# extension: .py +# format_name: percent +# format_version: '1.3' +# jupytext_version: 1.14.0 +# kernelspec: +# display_name: Python 3 (ipykernel) +# language: python +# name: python3 +# --- + +# %% [markdown] +# # Logistic regression model +# Procedure: +# +# +# Example: Alzheimers mass spectrometry-based proteomics dataset +# +# > Predict Alzheimer disease based on proteomics measurements. + +# %% +import itertools +import logging +from pathlib import Path + +from IPython.display import display + +import numpy as np +import pandas as pd + +import plotly.express as px +import matplotlib.pyplot as plt +import seaborn +from heatmap import corrplot +import umap + +import sklearn +import sklearn.impute +from sklearn.metrics import make_scorer, log_loss +import statsmodels.api as sm + +import njab.sklearn +from njab.sklearn import StandardScaler +from njab.sklearn import pca as njab_pca +from njab.sklearn.scoring import ConfusionMatrix +from njab.sklearn.types import Splits +from njab.plotting.metrics import plot_auc, plot_prc +from njab.sklearn.scoring import get_score, get_pred, get_target_count_per_bin + +logger = logging.getLogger('njab') +logger.setLevel(logging.INFO) + +# %% [markdown] +# ## Set parameters + +# %% tags=["parameters"] +CLINIC: str = 'data/alzheimer/meta.csv' # clincial data +fname_omics: str = 'data/alzheimer/proteome.csv' # omics data +TARGET: str = '_primary biochemical AD classification' # target column in CLINIC data +n_features_max: int = 15 +VAL_IDS: str = '' # +VAL_IDS_query: str = '' +weights: bool = True +FOLDER = 'alzheimer' + + +# %% [markdown] +# # Setup +# ## Load data + +# %% +clinic = pd.read_csv(CLINIC, index_col=0) +cols_clinic = njab.pandas.get_colums_accessor(clinic) +omics = pd.read_csv(fname_omics, index_col=0) + +# %% [markdown] +# Data shapes + +# %% +omics.shape, clinic.shape + +# %% [markdown] +# See how common omics features are and remove feature below choosen frequency cutoff + +# %% +ax = omics.notna().sum().sort_values().plot(rot=45) + +# %% +freq_cutoff = 0.5 +M_before = omics.shape[1] +omics = omics.dropna(thresh=int(len(omics) * freq_cutoff), axis=1) +M_after = omics.shape[1] +msg = (f"Removed {M_before-M_after} features with more than {freq_cutoff*100}% missing values." + f"\nRemaining features: {M_after} (of {M_before})") +print(msg) + +# %% [markdown] +# ## Clinical data +# View clinical data + +# %% +clinic + +# %% [markdown] +# ## Target + +# %% +njab.pandas.value_counts_with_margins(clinic[TARGET]) + +# %% +target_counts = clinic[TARGET].value_counts() + +if target_counts.sum() < len(clinic): + print( + "Target has missing values." + f" Can only use {target_counts.sum()} of {len(clinic)} samples." + ) + mask = clinic[TARGET].notna() + clinic, omics = clinic.loc[mask], omics.loc[mask] + +TARGET_LABEL = 'AD' + +y_obj = clinic[TARGET].rename(TARGET_LABEL) +y = pd.get_dummies(y_obj)["biochemical AD"].rename(TARGET_LABEL) + +target_counts + + +# %% [markdown] +# Encode some clincial variables as binary + +# %% +dummies_collection_site = pd.get_dummies(clinic['_collection site']) # reference is first column (Berlin) +dummies_collection_site.describe() + +# %% +clinic_for_ml = dummies_collection_site.iloc[:, 1:] +clinic_for_ml = (clinic_for_ml + .join(pd + .get_dummies(clinic['_gender']) + .rename(columns={'f': 'female', 'm': 'male'}) + .iloc[:, 1:]) + ).assign(age=clinic['_age at CSF collection']) +clinic_for_ml + + +# %% [markdown] +# ## Test IDs + +# %% +olink_val, clinic_val = None, None +if not VAL_IDS: + if VAL_IDS_query: + logging.warning(f"Querying index using: {VAL_IDS_query}") + VAL_IDS = clinic.filter(like='Cflow', axis=0).index.to_list() + logging.warning(f"Found {len(VAL_IDS)} Test-IDs") + else: + logging.warning("Create train and test split.") + _, VAL_IDS = sklearn.model_selection.train_test_split( + clinic.index, + test_size=0.2, + random_state=123, + stratify=clinic[TARGET]) + VAL_IDS = list(VAL_IDS) +elif isinstance(VAL_IDS, str): + VAL_IDS = VAL_IDS.split(",") +else: + raise ValueError("Provide IDs in csv format as str: 'ID1,ID2'") +VAL_IDS + +# %% [markdown] +# ## Combine clinical and olink data +# + +# %% +# in case you need to subselect +feat_to_consider = clinic_for_ml.columns.to_list() +feat_to_consider += omics.columns.to_list() +feat_to_consider + +# %% +# predictors = feat_clinic + olink.columns.to_list() +model_name = 'all' +X = clinic_for_ml.join(omics)[feat_to_consider] +X + +# %% [markdown] +# ## Data Splits -> train and test split + +# %% +TRAIN_LABEL = 'train' +TEST_LABEL = 'test' +if VAL_IDS: + diff = pd.Index(VAL_IDS) + VAL_IDS = X.index.intersection(VAL_IDS) + if len(diff) < len(VAL_IDS): + logging.warning("Some requested validation IDs are not in the data: " + ",".join(str(x) for x in diff.difference(VAL_IDS))) + X_val = X.loc[VAL_IDS] + X = X.drop(VAL_IDS) + + use_val_split = True + + y_val = y.loc[VAL_IDS] + y_obj_val = y_obj.loc[VAL_IDS] + y = y.drop(VAL_IDS) + y_obj = y_obj.drop(VAL_IDS) + + +# %% [markdown] +# ## Output folder + + +# %% +FOLDER = Path(FOLDER) +FOLDER.mkdir(exist_ok=True, parents=True) +FOLDER + +# %% [markdown] +# ### Outputs + +# %% +# out +files_out = {} +fname = FOLDER / 'log_reg.xlsx' +files_out[fname.stem] = fname +writer = pd.ExcelWriter(fname) +fname + +# %% [markdown] +# ## Collect test predictions + +# %% +predictions = y_val.to_frame('true') + +# %% [markdown] +# ## Deal with missing values globally - impute + +# %% +feat_w_missings = X.isna().sum() +feat_w_missings = feat_w_missings.loc[feat_w_missings > 0] +feat_w_missings + +# %% +row_w_missing = X.isna().sum(axis=1).astype(bool) +col_w_missing = X.isna().sum(axis=0).astype(bool) +X.loc[row_w_missing, col_w_missing] + +# %% +median_imputer = sklearn.impute.SimpleImputer(strategy='median') + +X = njab.sklearn.transform_DataFrame(X, median_imputer.fit_transform) +X_val = njab.sklearn.transform_DataFrame(X_val, median_imputer.transform) + + +# %% +assert X.isna().sum().sum() == 0 + +# %% +X.shape, X_val.shape + +# %% [markdown] +# # Principal Components +# +# - [ ] base on selected data +# - binary features do not strictly need to be normalized + +# %% +scaler = StandardScaler() +X_scaled = scaler.fit_transform(X) + +PCs, pca = njab_pca.run_pca(X_scaled, n_components=None) +files_out["var_explained_by_PCs.pdf"] = FOLDER / "var_explained_by_PCs.pdf" +ax = njab_pca.plot_explained_variance(pca) +ax.locator_params(axis='x', integer=True) +njab.plotting.savefig(ax.get_figure(), files_out["var_explained_by_PCs.pdf"]) +X_scaled.shape + +# %% +files_out['scatter_first_5PCs.pdf'] = FOLDER / 'scatter_first_5PCs.pdf' + +fig, axes = plt.subplots(5, 2, figsize=(8.3, 11.7), layout='constrained') +PCs = PCs.join(y.astype('category')) +up_to = min(PCs.shape[-1], 5) +for (i, j), ax in zip(itertools.combinations(range(up_to), 2), axes.flatten()): + PCs.plot.scatter(i, j, c=TARGET_LABEL, cmap='Paired', ax=ax) +_ = PCs.pop(TARGET_LABEL) +njab.plotting.savefig(fig, files_out['scatter_first_5PCs.pdf']) + +# %% [markdown] +# # UMAP + +# %% +reducer = umap.UMAP() +embedding = reducer.fit_transform(X_scaled) + +# %% +files_out['umap.pdf'] = FOLDER / 'umap.pdf' + +embedding = pd.DataFrame(embedding, + index=X_scaled.index, + columns=['UMAP 1', + 'UMAP 2']).join(y.astype('category')) +ax = embedding.plot.scatter('UMAP 1', 'UMAP 2', c=TARGET_LABEL, cmap='Paired') +njab.plotting.savefig(ax.get_figure(), files_out['umap.pdf']) + +# %% [markdown] +# # Baseline Model - Logistic Regression +# - `age`, `decompensated`, `MELD-score` +# - use weigthing to counter class imbalances + +# %% +# run nb with parameters +# name_model = 'baseline' +# cols_base_model = [cols_clinic.Age, cols_clinic.DecomensatedAtDiagnosis, cols_clinic.MELD_score] # MELD score -> death + +# %% +if weights: + weights = 'balanced' + cutoff = 0.5 +else: + cutoff = None + weights = None + +# %% [markdown] +# # Logistic Regression +# Procedure: +# 1. Select best set of features from entire feature set selected using CV on train split +# 2. Retrain best model configuration using entire train split and evalute on test split + +# %% +# # Scaled +splits = Splits(X_train=X_scaled, + X_test=scaler.transform(X_val), + y_train=y, + y_test=y_val) + +# splits = Splits(X_train=X, +# X_test=X_val, +# y_train=y, y_test=y_val) + +model = sklearn.linear_model.LogisticRegression(penalty='l2', class_weight=weights) + +# %% +scoring = [ + 'precision', 'recall', 'f1', 'balanced_accuracy', 'roc_auc', + 'average_precision' +] +scoring = {k: k for k in scoring} +# do not average log loss for AIC and BIC calculations +scoring['log_loss'] = make_scorer(log_loss, + greater_is_better=True, + normalize=False) +cv_feat = njab.sklearn.find_n_best_features( + X=splits.X_train, + y=splits.y_train, + model=model, + name=TARGET_LABEL, + groups=y, + n_features_max=n_features_max, + scoring=scoring, + return_train_score=True, + # fit_params=dict(sample_weight=weights) +) +cv_feat = cv_feat.groupby('n_features').agg(['mean', 'std']) +cv_feat + +# %% [markdown] +# Add AIC and BIC for model selection + +# %% +# AIC vs BIC on train and test data with bigger is better +IC_criteria = pd.DataFrame() +N_split = { + 'train': round(len(splits.X_train) * 0.8), + 'test': round(len(splits.X_train) * 0.2) +} + +# IC_criteria[('test_log_loss', 'mean')] = cv_feat[ +# ('test_log_loss', 'mean')] +# IC_criteria[('train_log_loss', 'mean')] = cv_feat[ +# ('train_log_loss', 'mean')] +for _split in ('train', 'test'): + + IC_criteria[(f'{_split}_neg_AIC', + 'mean')] = -(2 * cv_feat.index.to_series() - + 2 * cv_feat[(f'{_split}_log_loss', 'mean')]) + IC_criteria[( + f'{_split}_neg_BIC', + 'mean')] = -(cv_feat.index.to_series() * np.log(N_split[_split]) - + 2 * cv_feat[(f'{_split}_log_loss', 'mean')]) +IC_criteria.columns = pd.MultiIndex.from_tuples(IC_criteria.columns) +IC_criteria + +# %% +cv_feat = cv_feat.join(IC_criteria) +cv_feat = cv_feat.filter(regex="train|test", axis=1).style.highlight_max( + axis=0, subset=pd.IndexSlice[:, pd.IndexSlice[:, 'mean']]) +cv_feat + +# %% +cv_feat.to_excel(writer, 'CV', float_format='%.3f') +cv_feat = cv_feat.data + +# %% +mask = cv_feat.columns.levels[0].str[:4] == 'test' +scores_cols = cv_feat.columns.levels[0][mask] +n_feat_best = cv_feat.loc[:, pd.IndexSlice[scores_cols, 'mean']].idxmax() +n_feat_best.name = 'best' +n_feat_best.to_excel(writer, 'n_feat_best') +n_feat_best + +# %% +results_model = njab.sklearn.run_model( + model=model, + splits=splits, + # n_feat_to_select=n_feat_best.loc['test_f1', 'mean'], + n_feat_to_select=n_feat_best.loc['test_roc_auc', 'mean'], + # n_feat_to_select=n_feat_best.loc['test_neg_AIC', 'mean'], + # n_feat_to_select=int(n_feat_best.mode()), + # fit_params=dict(sample_weight=weights) +) + +results_model.name = model_name + + +# %% [markdown] +# ## ROC + +# %% +ax = plot_auc(results_model, + label_train=TRAIN_LABEL, + label_test=TEST_LABEL, + figsize=(4, 2)) +files_out['ROAUC'] = FOLDER / 'plot_roauc.pdf' +njab.plotting.savefig(ax.get_figure(), files_out['ROAUC']) + +# %% [markdown] +# ## PRC + +# %% +ax = plot_prc(results_model, + label_train=TRAIN_LABEL, + label_test=TEST_LABEL, + figsize=(4, 2)) +files_out['PRAUC'] = FOLDER / 'plot_prauc.pdf' +njab.plotting.savefig(ax.get_figure(), files_out['PRAUC']) + +# %% [markdown] +# ## Coefficients with/out std. errors + +# %% +pd.DataFrame({ + 'coef': results_model.model.coef_.flatten(), + 'name': results_model.model.feature_names_in_ +}) + +# %% +results_model.model.intercept_ + +# %% +sm_logit = sm.Logit(endog=splits.y_train, + exog=sm.add_constant( + splits.X_train[results_model.selected_features])) +sm_logit = sm_logit.fit() +sm_logit.summary() + +# %% [markdown] +# ## Selected Features + +# %% +des_selected_feat = splits.X_train[results_model.selected_features].describe() +des_selected_feat.to_excel(writer, 'sel_feat', float_format='%.3f') +des_selected_feat + +# %% +fig = plt.figure(figsize=(6, 6)) +files_out['corr_plot_train.pdf'] = FOLDER / 'corr_plot_train.pdf' +_ = corrplot(X[results_model.selected_features].join(y).corr(), size_scale=300) +njab.plotting.savefig(fig, files_out['corr_plot_train.pdf']) + +# %% [markdown] +# ## Plot training data scores + + +# %% +N_BINS = 20 +score = get_score(clf=results_model.model, + X=splits.X_train[results_model.selected_features], + pos=1) +ax = score.hist(bins=N_BINS) +files_out['hist_score_train.pdf'] = FOLDER / 'hist_score_train.pdf' +njab.plotting.savefig(ax.get_figure(), files_out['hist_score_train.pdf']) + +# %% +# score_val +pred_bins = get_target_count_per_bin(score, y, n_bins=N_BINS) +ax = pred_bins.plot(kind='bar', ylabel='count') +files_out[ + 'hist_score_train_target.pdf'] = FOLDER / 'hist_score_train_target.pdf' +njab.plotting.savefig(ax.get_figure(), files_out['hist_score_train_target.pdf']) +# pred_bins + +# %% [markdown] +# ## Test data scores + +# %% +score_val = get_score(clf=results_model.model, + X=splits.X_test[results_model.selected_features], + pos=1) +predictions['score'] = score_val +ax = score_val.hist(bins=N_BINS) # list(x/N_BINS for x in range(0,N_BINS))) +ax.set_ylabel('count') +ax.set_xlim(0, 1) +files_out['hist_score_test.pdf'] = FOLDER / 'hist_score_test.pdf' +njab.plotting.savefig(ax.get_figure(), files_out['hist_score_test.pdf']) +pred_bins_val = get_target_count_per_bin(score_val, y_val, n_bins=N_BINS) +ax = pred_bins_val.plot(kind='bar', ylabel='count') +ax.locator_params(axis='y', integer=True) +files_out['hist_score_test_target.pdf'] = FOLDER / 'hist_score_test_target.pdf' +njab.plotting.savefig(ax.get_figure(), files_out['hist_score_test_target.pdf']) +# pred_bins_val + + +# %% [markdown] +# # Performance evaluations + +# %% +prc = pd.DataFrame(results_model.train.prc, + index='precision recall cutoffs'.split()) +prc + +# %% +prc.loc['f1_score'] = 2 * (prc.loc['precision'] * prc.loc['recall']) / ( + 1 / prc.loc['precision'] + 1 / prc.loc['recall']) +f1_max = prc[prc.loc['f1_score'].argmax()] +f1_max + +# %% [markdown] +# Cutoff set + +# %% +cutoff = float(f1_max.loc['cutoffs']) +cutoff + +# %% +y_pred_val = njab.sklearn.scoring.get_custom_pred( + clf=results_model.model, + X=splits.X_test[results_model.selected_features], + cutoff=cutoff) +predictions[model_name] = y_pred_val +predictions['dead'] = y_val +_ = ConfusionMatrix(y_val, y_pred_val).as_dataframe() +_.columns = pd.MultiIndex.from_tuples([ + (t[0] + f" - {cutoff:.3f}", t[1]) for t in _.columns +]) +_.to_excel(writer, "CM_test_cutoff_adapted") +_ + +# %% +y_pred_val = get_pred(clf=results_model.model, + X=splits.X_test[results_model.selected_features]) +predictions[model_name] = y_pred_val +predictions['dead'] = y_val +_ = ConfusionMatrix(y_val, y_pred_val).as_dataframe() +_.columns = pd.MultiIndex.from_tuples([ + (t[0] + f" - {0.5}", t[1]) for t in _.columns +]) +_.to_excel(writer, "CM_test_cutoff_0.5") +_ + +# %% [markdown] +# # Multiplicative decompositon + +# %% + + +def get_lr_multiplicative_decomposition(results, X, score, y): + components = X[results.selected_features].multiply(results.model.coef_) + components['intercept'] = float(results.model.intercept_) + components = np.exp(components) + components['score'] = score + components[TARGET] = y + components = components.sort_values('score', ascending=False) + return components + + +components = get_lr_multiplicative_decomposition(results=results_model, + X=splits.X_train, + score=score, + y=y) +components.to_excel(writer, 'decomp_multiplicative_train') +components.to_excel(writer, + 'decomp_multiplicative_train_view', + float_format='%.5f') +components.head(10) + +# %% +components_test = get_lr_multiplicative_decomposition(results=results_model, + X=splits.X_test, + score=score_val, + y=y_val) +components_test.to_excel(writer, 'decomp_multiplicative_test') +components_test.to_excel(writer, + 'decomp_multiplicative_test_view', + float_format='%.5f') +components_test.head(10) + +# %% +pivot = y.to_frame() +pivot['pred'] = results_model.model.predict( + splits.X_train[results_model.selected_features]) +pivot.describe().iloc[:2] + +# %% [markdown] +# # Plot TP, TN, FP and FN on PCA plot +# +# ## UMAP +# %% +reducer = umap.UMAP(random_state=42) +# bug: how does UMAP works with only one feature? +# make sure to have two or more features? +M_sel = len(results_model.selected_features) +if M_sel > 1: + embedding = reducer.fit_transform(X_scaled[results_model.selected_features]) + + embedding = pd.DataFrame(embedding, + index=X_scaled.index, + columns=['UMAP dimension 1', 'UMAP dimension 2' + ]).join(y.astype('category')) + display(embedding.head(3)) +else: + embedding = None + +# %% +predictions['label'] = predictions.apply( + lambda x: njab.sklearn.scoring.get_label_binary_classification( + x['true'], x[model_name]), + axis=1) +mask = predictions[['true', model_name]].sum(axis=1).astype(bool) +predictions.loc[mask].sort_values('score', ascending=False) + +# %% +X_val_scaled = scaler.transform(X_val) +if embedding is not None: + embedding_val = pd.DataFrame(reducer.transform( + X_val_scaled[results_model.selected_features]), + index=X_val_scaled.index, + columns=['UMAP dimension 1', 'UMAP dimension 2']) + embedding_val.sample(3) + +# %% +pred_train = ( + y.to_frame('true') + # .join(get_score(clf=results_model.model, X=splits.X_train[results_model.selected_features], pos=1)) + .join(score.rename('score')).join( + get_pred( + results_model.model, + splits.X_train[results_model.selected_features]).rename(model_name)) +) +pred_train['label'] = pred_train.apply( + lambda x: njab.sklearn.scoring.get_label_binary_classification( + x['true'], x[model_name]), + axis=1) +pred_train.sample(5) + +# %% +colors = seaborn.color_palette(n_colors=4) +colors + +# %% +if embedding is not None: + fig, axes = plt.subplots(1, 2, figsize=(8, 4), sharex=True, sharey=True) + for _embedding, ax, _title, _model_pred_label in zip( + [embedding, embedding_val], axes, [TRAIN_LABEL, TEST_LABEL], + [pred_train['label'], predictions['label']]): + ax = seaborn.scatterplot( + x=_embedding.iloc[:, 0], + y=_embedding.iloc[:, 1], + hue=_model_pred_label, + hue_order=['TN', 'TP', 'FN', 'FP'], + palette=[colors[0], colors[2], colors[1], colors[3]], + ax=ax) + ax.set_title(_title) + + # files_out['pred_pca_labeled'] = FOLDER / 'pred_pca_labeled.pdf' + # njab.plotting.savefig(fig, files_out['pred_pca_labeled']) + + files_out['umap_sel_feat.pdf'] = FOLDER / 'umap_sel_feat.pdf' + njab.plotting.savefig(ax.get_figure(), files_out['umap_sel_feat.pdf']) + +# %% [markdown] +# ### Interactive UMAP plot + +# %% +if embedding is not None: + embedding = embedding.join(X[results_model.selected_features]) + embedding_val = embedding_val.join(X_val[results_model.selected_features]) + embedding['label'], embedding_val['label'] = pred_train['label'], predictions['label'] + embedding['group'], embedding_val['group'] = TRAIN_LABEL, TEST_LABEL + combined_embeddings = pd.concat([embedding, embedding_val]) + combined_embeddings.index.name = 'ID' + +# %% +if embedding is not None: + cols = combined_embeddings.columns + + TEMPLATE = 'none' + defaults = dict(width=1600, height=700, template=TEMPLATE) + + fig = px.scatter(combined_embeddings.round(3).reset_index(), + x=cols[0], + y=cols[1], + color='label', + facet_col='group', + hover_data=['ID'] + results_model.selected_features, + **defaults) + fig.for_each_annotation(lambda a: a.update(text=a.text.split("=")[1])) + + fname = FOLDER / 'umap_sel_feat.html' + files_out[fname.name] = fname + fig.write_html(fname) + print(fname) + +# %% [markdown] +# ## PCA + +# %% +PCs_train, pca = njab_pca.run_pca(X_scaled[results_model.selected_features], n_components=None) +ax = njab_pca.plot_explained_variance(pca) +ax.locator_params(axis='x', integer=True) + +fname = FOLDER / "feat_sel_PCA_var_explained_by_PCs.pdf" +files_out[fname.name] = fname +njab.plotting.savefig(ax.get_figure(), fname) + +# %% +PCs_val = pca.transform(X_val_scaled[results_model.selected_features]) +PCs_val = pd.DataFrame(PCs_val, index=X_val_scaled.index, columns=PCs_train.columns) +PCs_val + +# %% +if M_sel > 1: + fig, axes = plt.subplots(1, 2, figsize=(8, 4), sharex=True, sharey=True) + for _embedding, ax, _title, _model_pred_label in zip( + [PCs_train, PCs_val], + axes, + [TRAIN_LABEL, TEST_LABEL], + [pred_train['label'], predictions['label']]): + ax = seaborn.scatterplot( + x=_embedding.iloc[:, 0], + y=_embedding.iloc[:, 1], + hue=_model_pred_label, + hue_order=['TN', 'TP', 'FN', 'FP'], + palette=[colors[0], colors[2], colors[1], colors[3]], + ax=ax) + ax.set_title(_title) + + fname = FOLDER / 'pca_sel_feat.pdf' + files_out[fname.name] = fname + njab.plotting.savefig(ax.get_figure(), fname) + + +# %% +if M_sel > 1: + max_rows = min(3, len(results_model.selected_features)) + fig, axes = plt.subplots(max_rows, 2, + figsize=(8.3, 11.7), + sharex=False, sharey=False, + layout='constrained') + + for axes_col, (_embedding, _title, _model_pred_label) in enumerate(zip( + [PCs_train, PCs_val], + [TRAIN_LABEL, TEST_LABEL], + [pred_train['label'], predictions['label']])): + _row = 0 + axes[_row, axes_col].set_title(_title) + for (i, j) in itertools.combinations(range(max_rows), 2): + ax = seaborn.scatterplot( + x=_embedding.iloc[:, i], + y=_embedding.iloc[:, j], + hue=_model_pred_label, + hue_order=['TN', 'TP', 'FN', 'FP'], + palette=[colors[0], colors[2], colors[1], colors[3]], + ax=axes[_row, axes_col]) + _row += 1 + + fname = FOLDER / f'pca_sel_feat_up_to_{max_rows}.pdf' + files_out[fname.name] = fname + njab.plotting.savefig(ax.get_figure(), fname) + + +# %% [markdown] +# ### Features +# - top 3 scaled n_features_max (scatter) +# - or unscalled single features (swarmplot) + +# %% +if M_sel > 1: + max_rows = min(3, len(results_model.selected_features)) + fig, axes = plt.subplots(max_rows, 2, + figsize=(8.3, 11.7), + sharex=False, + sharey=False, + layout='constrained') + + for axes_col, (_embedding, _title, _model_pred_label) in enumerate(zip( + [X_scaled[results_model.selected_features], + X_val_scaled[results_model.selected_features]], + [TRAIN_LABEL, TEST_LABEL], + [pred_train['label'], predictions['label']])): + _row = 0 + axes[_row, axes_col].set_title(_title) + for (i, j) in itertools.combinations(range(max_rows), 2): + ax = seaborn.scatterplot( + x=_embedding.iloc[:, i], + y=_embedding.iloc[:, j], + hue=_model_pred_label, + hue_order=['TN', 'TP', 'FN', 'FP'], + palette=[colors[0], colors[2], colors[1], colors[3]], + ax=axes[_row, axes_col]) + # ! scale each row and each column + # X_scaled[results_model.selected_features][i] + # X_val_scaled[results_model.selected_features][j] + _row += 1 + + fname = FOLDER / f'sel_feat_up_to_{max_rows}.pdf' + files_out[fname.name] = fname + njab.plotting.savefig(ax.get_figure(), fname) +else: + fig, axes = plt.subplots(1, 1, + figsize=(6, 2), + layout='constrained' + ) + single_feature = results_model.selected_features[0] + data = pd.concat([ + X[single_feature].to_frame().join(pred_train['label']).assign(group=TRAIN_LABEL), + X_val[single_feature].to_frame().join(predictions['label']).assign(group=TEST_LABEL) + ]) + ax = seaborn.swarmplot(data=data, + x='group', + y=single_feature, + hue='label', + ax=axes + ) + fname = FOLDER / f'sel_feat_{single_feature}.pdf' + files_out[fname.name] = fname + njab.plotting.savefig(ax.get_figure(), fname) + + +# %% [markdown] +# ## Annotation of Errors for manuel analysis +# +# -saved to excel table + +# %% +X[results_model.selected_features].join(pred_train).to_excel( + writer, sheet_name='pred_train_annotated', float_format="%.3f") +X_val[results_model.selected_features].join(predictions).to_excel( + writer, sheet_name='pred_test_annotated', float_format="%.3f") + + +# %% [markdown] +# # Outputs + +# %% +writer.close() + +# %% +files_out + +# %%