add novel (#2)

* add novel

Co-authored-by: Kai Waldrant <[email protected]>

* fix config

* update novel

---------

Co-authored-by: Kai Waldrant <[email protected]>

Author: rcannood

scripts/create_datasets/test_resources.sh

@@ -30,20 +30,31 @@ nextflow run . \
 echo "Run one method"
 
 for name in bmmc_cite/normal bmmc_cite/swap bmmc_multiome/normal bmmc_multiome/swap; do
+  echo "Run KNN on $name"
   viash run src/methods/knnr_py/config.vsh.yaml -- \
     --input_train_mod1 $OUTPUT_DIR/openproblems_neurips2021/$name/train_mod1.h5ad \
     --input_train_mod2 $OUTPUT_DIR/openproblems_neurips2021/$name/train_mod2.h5ad \
     --input_test_mod1 $OUTPUT_DIR/openproblems_neurips2021/$name/test_mod1.h5ad \
     --output $OUTPUT_DIR/openproblems_neurips2021/$name/prediction.h5ad
 
-  # pre-train simple_mlp
-  rm -r $OUTPUT_DIR/openproblems_neurips2021/$name/models/simple_mlp/
+  echo "pre-train simple_mlp on $name"
+  [ -d $OUTPUT_DIR/openproblems_neurips2021/$name/models/simple_mlp/ ] && rm -r $OUTPUT_DIR/openproblems_neurips2021/$name/models/simple_mlp/
   mkdir -p $OUTPUT_DIR/openproblems_neurips2021/$name/models/simple_mlp/
   viash run src/methods/simple_mlp/train/config.vsh.yaml -- \
     --input_train_mod1 $OUTPUT_DIR/openproblems_neurips2021/$name/train_mod1.h5ad \
     --input_train_mod2 $OUTPUT_DIR/openproblems_neurips2021/$name/train_mod2.h5ad \
     --input_test_mod1 $OUTPUT_DIR/openproblems_neurips2021/$name/test_mod1.h5ad \
     --output $OUTPUT_DIR/openproblems_neurips2021/$name/models/simple_mlp/
+
+  echo "pre-train novel on $name"
+  [ -d $OUTPUT_DIR/openproblems_neurips2021/$name/models/novel/ ] && rm -r $OUTPUT_DIR/openproblems_neurips2021/$name/models/novel/
+  mkdir -p $OUTPUT_DIR/openproblems_neurips2021/$name/models/novel/
+  viash run src/methods/novel/train/config.vsh.yaml -- \
+    --input_train_mod1 $OUTPUT_DIR/openproblems_neurips2021/$name/train_mod1.h5ad \
+    --input_train_mod2 $OUTPUT_DIR/openproblems_neurips2021/$name/train_mod2.h5ad \
+    --input_test_mod1 $OUTPUT_DIR/openproblems_neurips2021/$name/test_mod1.h5ad \
+    --output $OUTPUT_DIR/openproblems_neurips2021/$name/models/novel
+
 done
 
 # only run this if you have access to the openproblems-data bucket

src/methods/novel/helper_functions.py

@@ -0,0 +1,246 @@
+import torch
+
+from torch import nn
+import torch.nn.functional as F
+
+from torch.utils.data import Dataset
+
+from typing import Optional
+
+import anndata
+import numpy as np
+import pandas as pd
+import scipy.sparse
+import sklearn.decomposition
+import sklearn.feature_extraction.text
+import sklearn.preprocessing
+import sklearn.neighbors
+import sklearn.utils.extmath
+
+class tfidfTransformer():
+    def __init__(self):
+        self.idf = None
+        self.fitted = False
+
+    def fit(self, X):
+        self.idf = X.shape[0] / X.sum(axis=0)
+        self.fitted = True
+
+    def transform(self, X):
+        if not self.fitted:
+            raise RuntimeError('Transformer was not fitted on any data')
+        if scipy.sparse.issparse(X):
+            tf = X.multiply(1 / X.sum(axis=1))
+            return tf.multiply(self.idf)
+        else:
+            tf = X / X.sum(axis=1, keepdims=True)
+            return tf * self.idf
+
+    def fit_transform(self, X):
+        self.fit(X)
+        return self.transform(X)
+
+class lsiTransformer():
+    def __init__(self,
+                 n_components: int = 20,
+                 use_highly_variable = None
+                ):
+        self.n_components = n_components
+        self.use_highly_variable = use_highly_variable
+        self.tfidfTransformer = tfidfTransformer()
+        self.normalizer =  sklearn.preprocessing.Normalizer(norm="l1")
+        self.pcaTransformer = sklearn.decomposition.TruncatedSVD(n_components = self.n_components, random_state=777)
+        # self.lsi_mean = None
+        # self.lsi_std = None
+        self.fitted = None
+
+    def fit(self, adata: anndata.AnnData):
+        if self.use_highly_variable is None:
+            self.use_highly_variable = "hvg" in adata.var
+        adata_use = adata[:, adata.var["hvg"]] if self.use_highly_variable else adata
+        X = self.tfidfTransformer.fit_transform(adata_use.X)
+        X_norm = self.normalizer.fit_transform(X)
+        X_norm = np.log1p(X_norm * 1e4)
+        X_lsi = self.pcaTransformer.fit_transform(X_norm)
+        # self.lsi_mean = X_lsi.mean(axis=1, keepdims=True)
+        # self.lsi_std = X_lsi.std(axis=1, ddof=1, keepdims=True)
+        self.fitted = True
+
+    def transform(self, adata):
+        if not self.fitted:
+            raise RuntimeError('Transformer was not fitted on any data')
+        adata_use = adata[:, adata.var["hvg"]] if self.use_highly_variable else adata
+        X = self.tfidfTransformer.transform(adata_use.X)
+        X_norm = self.normalizer.transform(X)
+        X_norm = np.log1p(X_norm * 1e4)
+        X_lsi = self.pcaTransformer.transform(X_norm)
+        X_lsi -= X_lsi.mean(axis=1, keepdims=True)
+        X_lsi /= X_lsi.std(axis=1, ddof=1, keepdims=True)
+        lsi_df = pd.DataFrame(X_lsi, index = adata_use.obs_names)
+        return lsi_df
+
+    def fit_transform(self, adata):
+        self.fit(adata)
+        return self.transform(adata)
+
+class ModalityMatchingDataset(Dataset):
+    def __init__(
+        self, df_modality1, df_modality2, is_train=True
+    ):
+        super().__init__()
+        self.df_modality1 = df_modality1
+        self.df_modality2 = df_modality2
+        self.is_train = is_train
+    def __len__(self):
+        return self.df_modality1.shape[0]
+
+    def __getitem__(self, index: int):
+        if self.is_train == True:
+            x = self.df_modality1.iloc[index].values
+            y = self.df_modality2.iloc[index].values
+            return x, y
+        else:
+            x = self.df_modality1.iloc[index].values
+            return x
+
+class Swish(torch.autograd.Function):
+    @staticmethod
+    def forward(ctx, i):
+        result = i * sigmoid(i)
+        ctx.save_for_backward(i)
+        return result
+    @staticmethod
+    def backward(ctx, grad_output):
+        i = ctx.saved_variables[0]
+        sigmoid_i = sigmoid(i)
+        return grad_output * (sigmoid_i * (1 + i * (1 - sigmoid_i)))
+
+class Swish_module(nn.Module):
+    def forward(self, x):
+        return Swish.apply(x)
+
+sigmoid = torch.nn.Sigmoid()
+
+class ModelRegressionGex2Atac(nn.Module):
+    def __init__(self, dim_mod1, dim_mod2):
+        super(ModelRegressionGex2Atac, self).__init__()
+        #self.bn = torch.nn.BatchNorm1d(1024)
+        self.input_ = nn.Linear(dim_mod1, 1024)
+        self.fc = nn.Linear(1024, 256)
+        self.fc1 = nn.Linear(256, 2048)
+        self.dropout1 = nn.Dropout(p=0.298885630228993)
+        self.dropout2 = nn.Dropout(p=0.11289717442776658)
+        self.dropout3 = nn.Dropout(p=0.13523634924414762)
+        self.output = nn.Linear(2048, dim_mod2)
+    def forward(self, x):
+        x = F.gelu(self.input_(x))
+        x = self.dropout1(x)
+        x = F.gelu(self.fc(x))
+        x = self.dropout2(x)
+        x = F.gelu(self.fc1(x))
+        x = self.dropout3(x)
+        x = F.gelu(self.output(x))
+        return x
+
+class ModelRegressionAtac2Gex(nn.Module): #
+    def __init__(self, dim_mod1, dim_mod2):
+        super(ModelRegressionAtac2Gex, self).__init__()
+        self.input_ = nn.Linear(dim_mod1, 2048)
+        self.fc = nn.Linear(2048, 2048)
+        self.fc1 = nn.Linear(2048, 512)
+        self.dropout1 = nn.Dropout(p=0.2649138776004753)
+        self.dropout2 = nn.Dropout(p=0.1769628308148758)
+        self.dropout3 = nn.Dropout(p=0.2516791883012817)
+        self.output = nn.Linear(512, dim_mod2)
+    def forward(self, x):
+        x = F.gelu(self.input_(x))
+        x = self.dropout1(x)
+        x = F.gelu(self.fc(x))
+        x = self.dropout2(x)
+        x = F.gelu(self.fc1(x))
+        x = self.dropout3(x)
+        x = F.gelu(self.output(x))
+        return x
+
+class ModelRegressionAdt2Gex(nn.Module):
+    def __init__(self, dim_mod1, dim_mod2):
+        super(ModelRegressionAdt2Gex, self).__init__()
+        self.input_ = nn.Linear(dim_mod1, 512)
+        self.dropout1 = nn.Dropout(p=0.0)
+        self.swish = Swish_module()
+        self.fc = nn.Linear(512, 512)
+        self.fc1 = nn.Linear(512, 512)
+        self.fc2 = nn.Linear(512, 512)
+        self.output = nn.Linear(512, dim_mod2)
+    def forward(self, x):
+        x = F.gelu(self.input_(x))
+        x = F.gelu(self.fc(x))
+        x = F.gelu(self.fc1(x))
+        x = F.gelu(self.fc2(x))
+        x = F.gelu(self.output(x))
+        return x
+
+class ModelRegressionGex2Adt(nn.Module):
+    def __init__(self, dim_mod1, dim_mod2):
+        super(ModelRegressionGex2Adt, self).__init__()
+        self.input_ = nn.Linear(dim_mod1, 512)
+        self.dropout1 = nn.Dropout(p=0.20335661386636347)
+        self.dropout2 = nn.Dropout(p=0.15395289261127876)
+        self.dropout3 = nn.Dropout(p=0.16902655078832815)
+        self.fc = nn.Linear(512, 512)
+        self.fc1 = nn.Linear(512, 2048)
+        self.output = nn.Linear(2048, dim_mod2)
+    def forward(self, x):
+       # x = self.batchswap_noise(x)
+        x = F.gelu(self.input_(x))
+        x = self.dropout1(x)
+        x = F.gelu(self.fc(x))
+        x = self.dropout2(x)
+        x = F.gelu(self.fc1(x))
+        x = self.dropout3(x)
+        x = F.gelu(self.output(x))
+        return x
+
+def rmse(y, y_pred):
+    return np.sqrt(np.mean(np.square(y - y_pred)))
+
+def train_and_valid(model, optimizer, loss_fn, dataloader_train, dataloader_test, name_model, device):
+    best_score = 100000
+    for i in range(100):
+        train_losses = []
+        test_losses = []
+        model.train()
+
+        for x, y in dataloader_train:
+            optimizer.zero_grad()
+            output = model(x.float().to(device))
+            loss = torch.sqrt(loss_fn(output, y.float().to(device)))
+            loss.backward()
+            train_losses.append(loss.item())
+            optimizer.step()
+
+        model.eval()
+        with torch.no_grad():
+            for x, y in dataloader_test:
+                output = model(x.float().to(device))
+                output[output<0] = 0.0
+                loss = torch.sqrt(loss_fn(output, y.float().to(device)))
+                test_losses.append(loss.item())
+
+        outputs = []
+        targets = []
+        model.eval()
+        with torch.no_grad():
+            for x, y in dataloader_test:
+                output = model(x.float().to(device))
+
+                outputs.append(output.detach().cpu().numpy())
+                targets.append(y.float().detach().cpu().numpy())
+        cat_outputs = np.concatenate(outputs)
+        cat_targets = np.concatenate(targets)
+        cat_outputs[cat_outputs<0.0] = 0
+
+        if best_score > rmse(cat_targets,cat_outputs):
+            torch.save(model.state_dict(), name_model)
+            best_score = rmse(cat_targets,cat_outputs)
+    print("best rmse: ", best_score)

src/methods/novel/predict/config.vsh.yaml

@@ -0,0 +1,26 @@
+__merge__: ../../../api/comp_method_predict.yaml
+name: novel_predict
+
+info:
+  test_setup:
+    with_model:
+      input_model: resources_test/task_predict_modality/openproblems_neurips2021/bmmc_cite/swap/models/novel
+
+resources:
+  - type: python_script
+    path: script.py
+  - path: ../helper_functions.py
+engines:
+  - type: docker
+    image: openproblems/base_pytorch_nvidia:1.0.0
+    setup:
+      - type: python
+        packages:
+          - scikit-learn
+          - networkx
+runners:
+  - type: executable
+  - type: nextflow
+    directives:
+      label: [highmem, hightime, midcpu, highsharedmem, gpu]
+