Merge pull request #423 from OmicsML/celltype_annotation_automl

Celltype annotation automl

dance/data/base.py

@@ -9,12 +9,13 @@
 import anndata
 import mudata
 import numpy as np
+import omegaconf
 import pandas as pd
 import scipy.sparse as sp
 import torch
 
 from dance import logger
-from dance.typing import Any, Dict, FeatType, Iterator, List, Literal, Optional, Sequence, Tuple, Union
+from dance.typing import Any, Dict, FeatType, Iterator, List, ListConfig, Literal, Optional, Sequence, Tuple, Union
 
 
 def _ensure_iter(val: Optional[Union[List[str], str]]) -> Iterator[Optional[str]]:
@@ -34,7 +35,7 @@ def _check_types_and_sizes(types, sizes):
         raise TypeError(f"Found mixed types: {types}. Input configs must be either all str or all lists.")
     elif ((type_ := types.pop()) == list) and (len(sizes) > 1):
         raise ValueError(f"Found mixed sizes lists: {sizes}. Input configs must be of same length.")
-    elif type_ not in (list, str):
+    elif type_ not in (list, str, ListConfig):
         raise TypeError(f"Unknownn type {type_} found in config.")
 
 
@@ -240,7 +241,7 @@ def set_config_from_dict(self, config_dict: Dict[str, Any], *, overwrite: bool =
         label_configs = [j for i, j in config_dict.items() if i in self._LABEL_CONFIGS and j is not None]
 
         # Check type and length consistencies for feature and label configs
-        for i in (feature_configs, label_configs):
+        for i in [feature_configs, label_configs]:
             types = set(map(type, i))
             sizes = set(map(len, i))
             _check_types_and_sizes(types, sizes)
@@ -249,6 +250,9 @@ def set_config_from_dict(self, config_dict: Dict[str, Any], *, overwrite: bool =
         for config_key, config_val in config_dict.items():
             # New config
             if config_key not in self.config:
+                if isinstance(config_val, ListConfig):
+                    config_val = omegaconf.OmegaConf.to_object(config_val)
+                    logger.warning(f"transform ListConfig {config_val} to List")
                 self.config[config_key] = config_val
                 logger.info(f"Setting config {config_key!r} to {config_val!r}")
                 continue

dance/datasets/singlemodality.py

@@ -12,6 +12,7 @@
 import pandas as pd
 import scanpy as sc
 from scipy.sparse import csr_matrix
+from sklearn.model_selection import train_test_split
 
 from dance import logger
 from dance.data import Data
@@ -52,19 +53,42 @@ class CellTypeAnnotationDataset(BaseDataset):
 
     def __init__(self, full_download=False, train_dataset=None, test_dataset=None, species=None, tissue=None,
                  valid_dataset=None, train_dir="train", test_dir="test", valid_dir="valid", map_path="map",
-                 data_dir="./"):
+                 data_dir="./", train_as_valid=False, val_size=0.2):
         super().__init__(data_dir, full_download)
 
         self.data_dir = data_dir
         self.train_dataset = train_dataset
         self.test_dataset = test_dataset
-        self.valid_dataset = train_dataset if valid_dataset is None else valid_dataset
         self.species = species
         self.tissue = tissue
         self.train_dir = train_dir
         self.test_dir = test_dir
         self.valid_dir = valid_dir
         self.map_path = map_path
+        self.train_as_valid = train_as_valid
+        self.bench_url_dict = self.BENCH_URL_DICT.copy()
+        self.available_data = self.AVAILABLE_DATA.copy()
+        self.valid_dataset = valid_dataset
+        if valid_dataset is None and self.train_as_valid:
+            self.valid_dataset = train_dataset
+            self.train2valid()
+        self.val_size = val_size
+
+    def train2valid(self):
+        logger.info("Copy train_dataset and use it as valid_dataset")
+        temp_ava_data = self.available_data.copy()
+        temp_ben_url_dict = self.bench_url_dict.copy()
+        for data in self.available_data:
+            if data["split"] == "train":
+                end_data = data.copy()
+                end_data['split'] = 'valid'
+                temp_ava_data.append(end_data)
+
+        for k, v in self.bench_url_dict.items():
+            if k.startswith("train"):
+                temp_ben_url_dict[k.replace("train", "valid", 1)] = v
+        self.available_data = temp_ava_data
+        self.bench_url_dict = temp_ben_url_dict
 
     def download_all(self):
         if self.is_complete():
@@ -87,7 +111,8 @@ def download_all(self):
 
     def get_all_filenames(self, filetype: str = "csv", feat_suffix: str = "data", label_suffix: str = "celltype"):
         filenames = []
-        for id in self.train_dataset + self.test_dataset + self.valid_dataset:
+        for id in self.train_dataset + self.test_dataset + (self.valid_dataset
+                                                            if self.valid_dataset is not None else []):
             filenames.append(f"{self.species}_{self.tissue}{id}_{feat_suffix}.{filetype}")
             filenames.append(f"{self.species}_{self.tissue}{id}_{label_suffix}.{filetype}")
         return filenames
@@ -98,7 +123,7 @@ def download(self, download_map=True):
 
         filenames = self.get_all_filenames()
         # Download training and testing data
-        for name, url in self.BENCH_URL_DICT.items():
+        for name, url in self.bench_url_dict.items():
             parts = name.split("_")  # [train|test]_{species}_{tissue}{id}_[celltype|data].csv
             filename = "_".join(parts[1:])
             if filename in filenames:
@@ -115,7 +140,6 @@ def is_complete_all(self):
         check = [
             osp.join(self.data_dir, "train"),
             osp.join(self.data_dir, "test"),
-            osp.join(self.data_dir, "valid"),
             osp.join(self.data_dir, "pretrained")
         ]
         for i in check:
@@ -126,7 +150,7 @@ def is_complete_all(self):
 
     def is_complete(self):
         """Check if benchmarking data is complete."""
-        for name in self.BENCH_URL_DICT:
+        for name in self.bench_url_dict:
             if any(i not in name for i in (self.species, self.tissue)):
                 continue
             filename = name[name.find(self.species):]
@@ -150,58 +174,101 @@ def is_complete(self):
     def _load_raw_data(self, ct_col: str = "Cell_type") -> Tuple[ad.AnnData, List[Set[str]], List[str], int]:
         species = self.species
         tissue = self.tissue
-        train_dataset_ids = self.train_dataset
-        test_dataset_ids = self.test_dataset
-        valid_dataset_ids = self.valid_dataset
-        data_dir = self.data_dir
-        train_dir = osp.join(data_dir, self.train_dir)
-        test_dir = osp.join(data_dir, self.test_dir)
-        valid_dir = osp.join(data_dir, self.valid_dir)
-        map_path = osp.join(data_dir, self.map_path, self.species)
-
-        # Load raw data
-        train_feat_paths, train_label_paths = self._get_data_paths(train_dir, species, tissue, train_dataset_ids)
-        valid_feat_paths, valid_label_paths = self._get_data_paths(valid_dir, species, tissue, valid_dataset_ids)
-        test_feat_paths, test_label_paths = self._get_data_paths(test_dir, species, tissue, test_dataset_ids)
-        train_feat, valid_feat, test_feat = (self._load_dfs(paths, transpose=True)
-                                             for paths in (train_feat_paths, valid_feat_paths, test_feat_paths))
-        train_label, valid_label, test_label = (self._load_dfs(paths)
-                                                for paths in (train_label_paths, valid_label_paths, test_label_paths))
-
-        # Combine features (only use features that are present in the training data)
-        train_size = train_feat.shape[0]
-        valid_size = valid_feat.shape[0]
-        feat_df = pd.concat(
-            train_feat.align(valid_feat, axis=1, join="left", fill_value=0) +
-            train_feat.align(test_feat, axis=1, join="left", fill_value=0)[1:]).fillna(0)
-        adata = ad.AnnData(feat_df, dtype=np.float32)
-
-        # Convert cell type labels and map test cell type names to train
-        cell_types = set(train_label[ct_col].unique())
-        idx_to_label = sorted(cell_types)
-        cell_type_mappings: Dict[str, Set[str]] = self.get_map_dict(map_path, tissue)
-        train_labels, valid_labels, test_labels = train_label[ct_col].tolist(), [], []
-        for i in valid_label[ct_col]:
-            valid_labels.append(i if i in cell_types else cell_type_mappings.get(i))
-        for i in test_label[ct_col]:
-            test_labels.append(i if i in cell_types else cell_type_mappings.get(i))
-        labels: List[Set[str]] = train_labels + valid_labels + test_labels
-
-        logger.debug("Mapped valid cell-types:")
-        for i, j, k in zip(valid_label.index, valid_label[ct_col], valid_labels):
-            logger.debug(f"{i}:{j}\t-> {k}")
-
-        logger.debug("Mapped test cell-types:")
-        for i, j, k in zip(test_label.index, test_label[ct_col], test_labels):
-            logger.debug(f"{i}:{j}\t-> {k}")
-
-        logger.info(f"Loaded expression data: {adata}")
-        logger.info(f"Number of training samples: {train_feat.shape[0]:,}")
-        logger.info(f"Number of valid samples: {valid_feat.shape[0]:,}")
-        logger.info(f"Number of testing samples: {test_feat.shape[0]:,}")
-        logger.info(f"Cell-types (n={len(idx_to_label)}):\n{pprint.pformat(idx_to_label)}")
-
-        return adata, labels, idx_to_label, train_size, valid_size
+        valid_feat = None
+        if self.valid_dataset is not None:
+            train_dataset_ids = self.train_dataset
+            test_dataset_ids = self.test_dataset
+            valid_dataset_ids = self.valid_dataset
+            data_dir = self.data_dir
+            train_dir = osp.join(data_dir, self.train_dir)
+            test_dir = osp.join(data_dir, self.test_dir)
+            valid_dir = osp.join(data_dir, self.valid_dir)
+            map_path = osp.join(data_dir, self.map_path, self.species)
+
+            # Load raw data
+            train_feat_paths, train_label_paths = self._get_data_paths(train_dir, species, tissue, train_dataset_ids)
+            valid_feat_paths, valid_label_paths = self._get_data_paths(valid_dir, species, tissue, valid_dataset_ids)
+            test_feat_paths, test_label_paths = self._get_data_paths(test_dir, species, tissue, test_dataset_ids)
+            train_feat, valid_feat, test_feat = (self._load_dfs(paths, transpose=True)
+                                                 for paths in (train_feat_paths, valid_feat_paths, test_feat_paths))
+            train_label, valid_label, test_label = (self._load_dfs(paths)
+                                                    for paths in (train_label_paths, valid_label_paths,
+                                                                  test_label_paths))
+        else:
+            train_dataset_ids = self.train_dataset
+            test_dataset_ids = self.test_dataset
+            data_dir = self.data_dir
+            train_dir = osp.join(data_dir, self.train_dir)
+            test_dir = osp.join(data_dir, self.test_dir)
+            map_path = osp.join(data_dir, self.map_path, self.species)
+            train_feat_paths, train_label_paths = self._get_data_paths(train_dir, species, tissue, train_dataset_ids)
+            test_feat_paths, test_label_paths = self._get_data_paths(test_dir, species, tissue, test_dataset_ids)
+            train_feat, test_feat = (self._load_dfs(paths, transpose=True)
+                                     for paths in (train_feat_paths, test_feat_paths))
+            train_label, test_label = (self._load_dfs(paths) for paths in (train_label_paths, test_label_paths))
+            if self.val_size > 0:
+                train_feat, valid_feat, train_label, valid_label = train_test_split(train_feat, train_label,
+                                                                                    test_size=self.val_size)
+        if valid_feat is not None:
+            # Combine features (only use features that are present in the training data)
+            train_size = train_feat.shape[0]
+            valid_size = valid_feat.shape[0]
+            feat_df = pd.concat(
+                train_feat.align(valid_feat, axis=1, join="left", fill_value=0) +
+                train_feat.align(test_feat, axis=1, join="left", fill_value=0)[1:]).fillna(0)
+            adata = ad.AnnData(feat_df, dtype=np.float32)
+
+            # Convert cell type labels and map test cell type names to train
+            cell_types = set(train_label[ct_col].unique())
+            idx_to_label = sorted(cell_types)
+            cell_type_mappings: Dict[str, Set[str]] = self.get_map_dict(map_path, tissue)
+            train_labels, valid_labels, test_labels = train_label[ct_col].tolist(), [], []
+            for i in valid_label[ct_col]:
+                valid_labels.append(i if i in cell_types else cell_type_mappings.get(i))
+            for i in test_label[ct_col]:
+                test_labels.append(i if i in cell_types else cell_type_mappings.get(i))
+            labels: List[Set[str]] = train_labels + valid_labels + test_labels
+
+            logger.debug("Mapped valid cell-types:")
+            for i, j, k in zip(valid_label.index, valid_label[ct_col], valid_labels):
+                logger.debug(f"{i}:{j}\t-> {k}")
+
+            logger.debug("Mapped test cell-types:")
+            for i, j, k in zip(test_label.index, test_label[ct_col], test_labels):
+                logger.debug(f"{i}:{j}\t-> {k}")
+
+            logger.info(f"Loaded expression data: {adata}")
+            logger.info(f"Number of training samples: {train_feat.shape[0]:,}")
+            logger.info(f"Number of valid samples: {valid_feat.shape[0]:,}")
+            logger.info(f"Number of testing samples: {test_feat.shape[0]:,}")
+            logger.info(f"Cell-types (n={len(idx_to_label)}):\n{pprint.pformat(idx_to_label)}")
+
+            return adata, labels, idx_to_label, train_size, valid_size
+        else:
+            # Combine features (only use features that are present in the training data)
+            train_size = train_feat.shape[0]
+            feat_df = pd.concat(train_feat.align(test_feat, axis=1, join="left", fill_value=0)).fillna(0)
+            adata = ad.AnnData(feat_df, dtype=np.float32)
+
+            # Convert cell type labels and map test cell type names to train
+            cell_types = set(train_label[ct_col].unique())
+            idx_to_label = sorted(cell_types)
+            cell_type_mappings: Dict[str, Set[str]] = self.get_map_dict(map_path, tissue)
+            train_labels, test_labels = train_label[ct_col].tolist(), []
+            for i in test_label[ct_col]:
+                test_labels.append(i if i in cell_types else cell_type_mappings.get(i))
+            labels: List[Set[str]] = train_labels + test_labels
+
+            logger.debug("Mapped test cell-types:")
+            for i, j, k in zip(test_label.index, test_label[ct_col], test_labels):
+                logger.debug(f"{i}:{j}\t-> {k}")
+
+            logger.info(f"Loaded expression data: {adata}")
+            logger.info(f"Number of training samples: {train_feat.shape[0]:,}")
+            logger.info(f"Number of testing samples: {test_feat.shape[0]:,}")
+            logger.info(f"Cell-types (n={len(idx_to_label)}):\n{pprint.pformat(idx_to_label)}")
+
+            return adata, labels, idx_to_label, train_size, 0
 
     def _raw_to_dance(self, raw_data):
         adata, cell_labels, idx_to_label, train_size, valid_size = raw_data
@@ -290,9 +357,10 @@ def is_complete(self):
         return osp.exists(self.data_path)
 
     def _load_raw_data(self) -> Tuple[ad.AnnData, np.ndarray]:
-        with h5py.File(self.data_path, "r") as f:
-            x = np.array(f["X"])
-            y = np.array(f["Y"])
+        with open(self.data_path, "rb") as f_o:
+            with h5py.File(f_o, "r") as f:
+                x = np.array(f["X"])
+                y = np.array(f["Y"])
         adata = ad.AnnData(x, dtype=np.float32)
         return adata, y
 

dance/datasets/spatial.py

@@ -24,7 +24,7 @@ class SpatialLIBDDataset(BaseDataset):
 
     _DISPLAY_ATTRS = ("data_id", )
     URL_DICT = {
-        "151510": "https://www.dropbox.com/sh/41h9brsk6my546x/AADa18mkJge-KQRTndRelTpMa?dl=0",
+        "151510": "https://www.dropbox.com/sh/41h9brsk6my546x/AADa18mkJge-KQRTndRelTpMa?dl=1",
         "151507": "https://www.dropbox.com/sh/m3554vfrdzbwv2c/AACGsFNVKx8rjBgvF7Pcm2L7a?dl=1",
         "151508": "https://www.dropbox.com/sh/tm47u3fre8692zt/AAAJJf8-za_Lpw614ft096qqa?dl=1",
         "151509": "https://www.dropbox.com/sh/hihr7906vyirjet/AACslV5mKIkF2CF5QqE1LE6ya?dl=1",
@@ -47,11 +47,12 @@ class SpatialLIBDDataset(BaseDataset):
     }
     AVAILABLE_DATA = sorted(URL_DICT)
 
-    def __init__(self, root=".", full_download=False, data_id="151673", data_dir="data/spatial"):
+    def __init__(self, root=".", full_download=False, data_id="151673", data_dir="data/spatial", sample_file=None):
         super().__init__(root, full_download)
 
         self.data_id = data_id
         self.data_dir = data_dir + "/{}".format(data_id)
+        self.sample_file = sample_file
 
     def download_all(self):
         logger.info(f"All data includes {len(self.URL_DICT)} datasets: {list(self.URL_DICT)}")
@@ -147,7 +148,11 @@ def _raw_to_dance(self, raw_data):
         adata.obsm["spatial"] = xy.set_index(adata.obs_names)
         adata.obsm["spatial_pixel"] = xy_pixel.set_index(adata.obs_names)
         adata.uns["image"] = img
-
+        if self.sample_file is not None:
+            sample_file = osp.join(self.data_dir, self.sample_file)
+            with open(sample_file) as file:
+                sample_index = [int(line.strip()) for line in file]
+            adata = adata[sample_index]
         data = Data(adata, train_size="all")
         return data
 

dance/metadata/clustering.csv

@@ -1,12 +1,12 @@
 10X_PBMC,https://www.dropbox.com/s/pfunm27qzgfpj3u/10X_PBMC.h5?dl=1
 mouse_lung_cell,https://dl.dropboxusercontent.com/scl/fi/6h4ewvj1n64mrppz56v7s/mouse_lung_cell.h5?rlkey=6snhzzkv6f7vmshkvne9leimu&dl=0
 human_pbmc2_cell,https://dl.dropboxusercontent.com/scl/fi/c69gv5btxfvpcmkcqj4zx/human_pbmc_cell.h5?rlkey=jzi6u9qs2qf4nixr6a0n48mc0&dl=0
-human_pbmc_cell,https://dl.dropboxusercontent.com/scl/fi/2by36reg6wjq6hxlytljx/human_ILCS_cell.h5?rlkey=mu4pz7quxspf9qgzx5wc4aaet&dl=0
+human_ILCS_cell,https://dl.dropboxusercontent.com/scl/fi/2by36reg6wjq6hxlytljx/human_ILCS_cell.h5?rlkey=mu4pz7quxspf9qgzx5wc4aaet&dl=0
 human_skin_cell,https://dl.dropboxusercontent.com/scl/fi/5gd3kcz307r42s7u3di3q/human_skin_cell.h5?rlkey=2hat0jeze2cn2uqnu4p7g7yhw&dl=0
 mouse_ES_cell,https://www.dropbox.com/s/zbuku7oznvji8jk/mouse_ES_cell.h5?dl=1
 mouse_bladder_cell,https://www.dropbox.com/s/xxtnomx5zrifdwi/mouse_bladder_cell.h5?dl=1
-mouse_kidney_10x,https://dl.dropboxusercontent.com/scl/fi/b9b4dr82hcdwxykv8e53f/mouse_kidney_10x.h5?rlkey=aniqqz731klpmekl82db7k2pu&dl=
-mouse_kidney_cell,https://dl.dropboxusercontent.com/scl/fi/b9b4dr82hcdwxykv8e53f/mouse_kidney_10x.h5?rlkey=aniqqz731klpmekl82db7k2pu&dl=0
-mouse_kidney_cl2,https://dl.dropboxusercontent.com/scl/fi/d0uh8qqw4q4f0748yq5db/mouse_kidney_drop.h5?rlkey=3onfglh6sv6q91c5e1ns5lc5h&dl=0
+mouse_kidney_10x,https://dl.dropboxusercontent.com/scl/fi/b9b4dr82hcdwxykv8e53f/mouse_kidney_10x.h5?rlkey=aniqqz731klpmekl82db7k2pu&dl=1
+mouse_kidney_cell,https://www.dropbox.com/scl/fi/qrkyu9qhfcj43smlfqygq/mouse_kidney_cell.h5?rlkey=a0uyhgxfty4iti0k83xx9gtsc&dl=1
+mouse_kidney_cl2,https://www.dropbox.com/scl/fi/g60cr1t6dqvtv5zei4h3m/mouse_kidney_cl2.h5?rlkey=gth7bakq4tugztiv1r1akgy8l&dl=1
 mouse_kidney_drop,https://dl.dropboxusercontent.com/scl/fi/d0uh8qqw4q4f0748yq5db/mouse_kidney_drop.h5?rlkey=3onfglh6sv6q91c5e1ns5lc5h&dl=0
 worm_neuron_cell,https://www.dropbox.com/s/58fkgemi2gcnp2k/worm_neuron_cell.h5?dl=1