Adding ability to save model output predictions to csv

Author: saraheisenach

.gitignore

@@ -163,11 +163,14 @@ dmypy.json
 .DS_Store
 
 # data
-./data/*
+data/**
 
 # config
 ./config/*
 
+# results
+results/**
+
 server/
 
 main.py

.pre-commit-config.yaml

@@ -6,15 +6,26 @@ repos:
     -   id: end-of-file-fixer
     -   id: trailing-whitespace
 # isort
--   repo: https://github.com/asottile/seed-isort-config
-    rev: v2.2.0
-    hooks:
-    -   id: seed-isort-config
--   repo: https://github.com/pre-commit/mirrors-isort
-    rev: v5.10.1
+#-   repo: https://github.com/asottile/seed-isort-config
+#    rev: v2.2.0
+#    hooks:
+#    -   id: seed-isort-config
+-   repo: https://github.com/pycqa/isort
+    rev: 5.10.1
     hooks:
     -   id: isort
         args: ["--profile", "black"]
+#- repo: https://github.com/pycqa/isort
+#    rev: 5.8.0
+#    hooks:
+#      - id: isort
+#        name: isort (python)
+#      - id: isort
+#        name: isort (cython)
+#        types: [cython]
+#      - id: isort
+#        name: isort (pyi)
+#        types: [pyi]
 # flake8
 -   repo: https://github.com/pycqa/flake8
     rev: 5.0.4

configs/config.yml

@@ -3,7 +3,7 @@ trainer: property
 
 task:
   # run_mode: train
-  name: "my_train_job"
+  identifier: "my_train_job"
 
   reprocess: False
 

configs/examples/DOS_STO.yml

@@ -1,7 +1,7 @@
 trainer: property
 
 task:
-  name: "my_train_job"
+  identifier: "my_train_job"
   reprocess: False
   parallel: True
   seed: 0
@@ -38,7 +38,7 @@ optim:
     scheduler_args: {"mode":"min", "factor":0.8, "patience":40, "min_lr":0.00001, "threshold":0.0002}
 
 dataset:
-  processed: False
+  processed: True
   src: "/global/cfs/projectdirs/m3641/Shared/Materials_datasets/STO_DOS_data/raw/"
   target_path: "/global/cfs/projectdirs/m3641/Shared/Materials_datasets/STO_DOS_data/targets.csv"
   pt_path: "/global/cfs/projectdirs/m3641/Sarah/datasets/processed/STO_DOS_data/"

matdeeplearn/common/registry.py

@@ -50,6 +50,7 @@ class Registry:
         "model_name_mapping": {},
         "logger_name_mapping": {},
         "trainer_name_mapping": {},
+        "loss_name_mapping": {},
         "state": {},
     }
 
@@ -165,6 +166,28 @@ def wrap(func):
 
         return wrap
 
+    @classmethod
+    def register_loss(cls, name):
+        r"""Register a loss class to registry with key 'name'
+
+        Args:
+            name: Key with which the trainer will be registered.
+
+        Usage::
+
+            from matdeeplearn.common.registry import registry
+
+            @registry.register_loss("dos_loss")
+            class DOSLoss():
+                ...
+        """
+
+        def wrap(func):
+            cls.mapping["loss_name_mapping"][name] = func
+            return func
+
+        return wrap
+
     @classmethod
     def register(cls, name, obj):
         r"""Register an item to registry with key 'name'
@@ -248,6 +271,10 @@ def get_logger_class(cls, name):
     def get_trainer_class(cls, name):
         return cls.get_class(name, "trainer_name_mapping")
 
+    @classmethod
+    def get_loss_class(cls, name):
+        return cls.get_class(name, "loss_name_mapping")
+
     @classmethod
     def get(cls, name, default=None, no_warning=False):
         r"""Get an item from registry with key 'name'

matdeeplearn/models/base_model.py

@@ -1,9 +1,8 @@
 import warnings
-from abc import abstractmethod
+from abc import ABCMeta, abstractmethod
 
 import torch
 import torch.nn as nn
-from torch_geometric.nn import radius_graph
 from torch_geometric.utils import dense_to_sparse
 
 from matdeeplearn.preprocessor.helpers import (
@@ -14,12 +13,17 @@
 )
 
 
-class BaseModel(nn.Module):
+class BaseModel(nn.Module, metaclass=ABCMeta):
     def __init__(self, edge_steps: int = 50, self_loop: bool = True) -> None:
         super(BaseModel, self).__init__()
         self.edge_steps = edge_steps
         self.self_loop = self_loop
 
+    @property
+    @abstractmethod
+    def target_attr(self):
+        """Specifies the target attribute property for writing output to file"""
+
     def __str__(self):
         # Prints model summary
         str_representation = "\n"

matdeeplearn/models/cgcnn.py

@@ -60,7 +60,10 @@ def __init__(
             self.gc_dim, self.post_fc_dim = dim1, dim1
 
         # Determine output dimension length
-        self.output_dim = 1 if data[0].y.ndim == 0 else len(data[0].y[0])
+        if data[0][self.target_attr].ndim == 0:
+            self.output_dim = 1
+        else:
+            self.output_dim = len(data[0][self.target_attr][0])
 
         # setup layers
         self.pre_lin_list = self._setup_pre_gnn_layers()
@@ -75,6 +78,10 @@ def __init__(
             # workaround for doubled dimension by set2set; if late pooling not recommended to use set2set
             self.lin_out_2 = torch.nn.Linear(self.output_dim * 2, self.output_dim)
 
+    @property
+    def target_attr(self):
+        return "y"
+
     def _setup_pre_gnn_layers(self):
         """Sets up pre-GNN dense layers (NOTE: in v0.1 this is always set to 1 layer)."""
         pre_lin_list = torch.nn.ModuleList()

matdeeplearn/models/dos_predict.py

@@ -46,7 +46,10 @@ def __init__(
             self.gc_dim, self.post_fc_dim = dim1, dim1
 
         # Determine output dimension length
-        self.output_dim = 1 if data[0].scaled.ndim == 0 else len(data[0].scaled[0])
+        if data[0][self.target_attr].ndim == 0:
+            self.output_dim = 1
+        else:
+            self.output_dim = len(data[0][self.target_attr][0])
 
         # setup layers
         self.pre_lin_list = self._setup_pre_gnn_layers()
@@ -65,6 +68,10 @@ def __init__(
             Linear(self.dim2, 1),
         )
 
+    @property
+    def target_attr(self):
+        return "scaled"
+
     def _setup_pre_gnn_layers(self):
         """Sets up pre-GNN dense layers (NOTE: in v0.1 this is always set to 1 layer)."""
         pre_lin_list = torch.nn.ModuleList()

matdeeplearn/modules/loss.py

@@ -4,7 +4,10 @@
 from torch import nn
 from torch_geometric.data import Batch
 
+from matdeeplearn.common.registry import registry
 
+
+@registry.register_loss("DOSLoss")
 class DOSLoss(nn.Module):
     def __init__(
         self,
@@ -47,34 +50,28 @@ def forward(self, predictions: tuple[torch.Tensor, torch.Tensor], target: Batch)
     def get_dos_features(self, x, dos):
         """get dos features"""
         dos = torch.abs(dos)
+        dos_sum = torch.sum(dos, axis=1)
 
-        center = torch.sum(x * dos, axis=1) / torch.sum(dos, axis=1)
+        center = torch.sum(x * dos, axis=1) / dos_sum
         x_offset = (
             torch.repeat_interleave(x[np.newaxis, :], dos.shape[0], axis=0)
             - center[:, None]
         )
-        width = torch.diagonal(torch.mm((x_offset**2), dos.T)) / torch.sum(
-            dos, axis=1
-        )
-        skew = (
-            torch.diagonal(torch.mm((x_offset**3), dos.T))
-            / torch.sum(dos, axis=1)
-            / width**1.5
-        )
+        width = torch.diagonal(torch.mm((x_offset**2), dos.T)) / dos_sum
+        skew = torch.diagonal(torch.mm((x_offset**3), dos.T)) / dos_sum / width**1.5
         kurtosis = (
-            torch.diagonal(torch.mm((x_offset**4), dos.T))
-            / torch.sum(dos, axis=1)
-            / width**2
+            torch.diagonal(torch.mm((x_offset**4), dos.T)) / dos_sum / width**2
         )
 
-        # find zero index (fermi leve)
+        # find zero index (fermi level)
         zero_index = torch.abs(x - 0).argmin().long()
         ef_states = torch.sum(dos[:, zero_index - 20 : zero_index + 20], axis=1) * abs(
             x[0] - x[1]
         )
         return torch.stack((center, width, skew, kurtosis, ef_states), axis=1)
 
 
+@registry.register_loss("TorchLossWrapper")
 class TorchLossWrapper(nn.Module):
     def __init__(self, loss_fn="l1_loss"):
         super().__init__()

matdeeplearn/trainers/base_trainer.py

@@ -1,5 +1,8 @@
+import csv
 import logging
+import os
 from abc import ABC, abstractmethod
+from datetime import datetime
 
 import torch
 import torch.optim as optim
@@ -17,7 +20,6 @@
 from matdeeplearn.common.registry import registry
 from matdeeplearn.models.base_model import BaseModel
 from matdeeplearn.modules.evaluator import Evaluator
-from matdeeplearn.modules.loss import *
 from matdeeplearn.modules.scheduler import LRScheduler
 
 
@@ -35,6 +37,7 @@ def __init__(
         test_loader: DataLoader,
         loss: nn.Module,
         max_epochs: int,
+        identifier: str = None,
         verbosity: int = None,
     ):
         self.device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
@@ -56,9 +59,19 @@ def __init__(
         self.step = 0
         self.metrics = {}
         self.epoch_time = None
+        self.best_val_metric = 1e10
 
         self.evaluator = Evaluator()
 
+        self.run_dir = os.getcwd()
+
+        timestamp = torch.tensor(datetime.now().timestamp()).to(self.device)
+        self.timestamp_id = datetime.fromtimestamp(timestamp.int()).strftime(
+            "%Y-%m-%d-%H-%M-%S"
+        )
+        if identifier:
+            self.timestamp_id = f"{self.timestamp_id}-{identifier}"
+
         if self.train_verbosity:
             logging.info(
                 f"GPU is available: {torch.cuda.is_available()}, Quantity: {torch.cuda.device_count()}"
@@ -94,6 +107,7 @@ def from_config(cls, config):
         loss = cls._load_loss(config["optim"]["loss"])
 
         max_epochs = config["optim"]["max_epochs"]
+        identifier = config["task"].get("identifier", None)
         verbosity = config["task"].get("verbosity", None)
 
         return cls(
@@ -107,6 +121,7 @@ def from_config(cls, config):
             test_loader=test_loader,
             loss=loss,
             max_epochs=max_epochs,
+            identifier=identifier,
             verbosity=verbosity,
         )
 
@@ -180,15 +195,12 @@ def _load_scheduler(scheduler_config, optimizer):
     @staticmethod
     def _load_loss(loss_config):
         """Loads the loss from either the TorchLossWrapper or custom loss functions in matdeeplearn"""
-        try:
-            loss_type = loss_config["loss_type"]
-            # if there are other params for loss type, include in call
-            if loss_config.get("loss_args"):
-                return eval(loss_type)(**loss_config["loss_args"])
-            else:
-                return eval(loss_type)()
-        except (AttributeError, NameError):
-            raise NotImplementedError(f"Unknown loss class name: {loss_type}")
+        loss_cls = registry.get_loss_class(loss_config["loss_type"])
+        # if there are other params for loss type, include in call
+        if loss_config.get("loss_args"):
+            return loss_cls(**loss_config["loss_args"])
+        else:
+            return loss_cls()
 
     @abstractmethod
     def _load_task(self):
@@ -205,3 +217,23 @@ def validate(self):
     @abstractmethod
     def predict(self):
         """Implemented by derived classes."""
+
+    def save_results(self, output, filename, node_level_predictions=False):
+        results_path = os.path.join(self.run_dir, "results", self.timestamp_id)
+        os.makedirs(results_path, exist_ok=True)
+        filename = os.path.join(results_path, filename)
+        shape = output.shape
+
+        id_headers = ["structure_id"]
+        if node_level_predictions:
+            id_headers += ["node_id"]
+        num_cols = (shape[1] - len(id_headers)) // 2
+        headers = id_headers + ["target"] * num_cols + ["prediction"] * num_cols
+
+        with open(filename, "w") as f:
+            csvwriter = csv.writer(f)
+            for i in range(0, len(output)):
+                if i == 0:
+                    csvwriter.writerow(headers)
+                elif i > 0:
+                    csvwriter.writerow(output[i - 1, :])