Merge pull request #2508 from VIGNESHinZONE/pagtn

  The featurization is based on `PAGTN model <https://arxiv.org/abs/1905.12712>`_. It is

  slightly more computationally intensive than default Graph Convolution Featuriser, but it

  builds a Molecular Graph connecting all tom pairs accounting for interactions of atom with

  builds a Molecular Graph connecting all atom pairs accounting for interactions of an atom with

  every other atom in the Molecule. According to the paper, interactions between two pairs

  of an atom are dependent on the relative distance between them and calculating the shortest

  path between them.

  of atom are dependent on the relative distance between them and and hence, the function needs

  to calculate the shortest path between them.

  The default node representation is constructed by concatenating the following values,

  and the feature length is 94.

    include ``0 - 5``.

  - Aromaticity: Boolean representing if an atom is aromatic.

  The default edge representation are constructed by concatenating the following values,

  The default edge representation is constructed by concatenating the following values,

  and the feature length is 42. It builds a complete graph where each node is connected to

  every other node. The edge representations are calculated the shortest path between two nodes

  every other node. The edge representations are calculated based on the shortest path between two nodes

  (choose any one if multiple exist). Each bond encountered in the shortest path is used to

  calculate edge features.

  from deepchem.models.torch_models import GAT, GATModel

  from deepchem.models.torch_models import GCN, GCNModel

  from deepchem.models.torch_models import LCNN, LCNNModel

  from deepchem.models.torch_models import Pagtn, PagtnModel

except ModuleNotFoundError:

  pass

      output, labels = _make_pytorch_shapes_consistent(output, labels)

      return torch.mean(

          torch.pow(

              torch.maximum(1 - torch.multiply(labels, output),

                            torch.tensor(0)), 2),

              torch.max(1 - torch.mul(labels, output), torch.tensor(0.0)), 2),

          dim=-1)

    return loss

import unittest

import tempfile

import numpy as np

import deepchem as dc

from deepchem.feat import PagtnMolGraphFeaturizer

from deepchem.models import PagtnModel

from deepchem.models.tests.test_graph_models import get_dataset

try:

  import dgl

  import dgllife

  import torch

  has_torch_and_dgl = True

except:

  has_torch_and_dgl = False

@unittest.skipIf(not has_torch_and_dgl,

                 'PyTorch, DGL, or DGL-LifeSci are not installed')

def test_pagtn_regression():

  # load datasets

  featurizer = PagtnMolGraphFeaturizer(max_length=5)

  tasks, dataset, transformers, metric = get_dataset(

      'regression', featurizer=featurizer)

  # initialize models

  n_tasks = len(tasks)

  model = PagtnModel(mode='regression', n_tasks=n_tasks, batch_size=16)

  # overfit test

  model.fit(dataset, nb_epoch=150)

  scores = model.evaluate(dataset, [metric], transformers)

  assert scores['mean_absolute_error'] < 0.65

  # test on a small MoleculeNet dataset

  from deepchem.molnet import load_delaney

  tasks, all_dataset, transformers = load_delaney(featurizer=featurizer)

  train_set, _, _ = all_dataset

  model = PagtnModel(mode='regression', n_tasks=n_tasks, batch_size=16)

  model.fit(train_set, nb_epoch=1)

@unittest.skipIf(not has_torch_and_dgl,

                 'PyTorch, DGL, or DGL-LifeSci are not installed')

def test_pagtn_classification():

  # load datasets

  featurizer = PagtnMolGraphFeaturizer(max_length=5)

  tasks, dataset, transformers, metric = get_dataset(

      'classification', featurizer=featurizer)

  # initialize models

  n_tasks = len(tasks)

  model = PagtnModel(mode='classification', n_tasks=n_tasks, batch_size=16)

  # overfit test

  model.fit(dataset, nb_epoch=100)

  scores = model.evaluate(dataset, [metric], transformers)

  assert scores['mean-roc_auc_score'] >= 0.85

  # test on a small MoleculeNet dataset

  from deepchem.molnet import load_bace_classification

  tasks, all_dataset, transformers = load_bace_classification(

      featurizer=featurizer)

  train_set, _, _ = all_dataset

  model = PagtnModel(mode='classification', n_tasks=len(tasks), batch_size=16)

  model.fit(train_set, nb_epoch=1)

@unittest.skipIf(not has_torch_and_dgl,

                 'PyTorch, DGL, or DGL-LifeSci are not installed')

def test_pagtn_reload():

  # load datasets

  featurizer = PagtnMolGraphFeaturizer(max_length=5)

  tasks, dataset, transformers, metric = get_dataset(

      'classification', featurizer=featurizer)

  # initialize models

  n_tasks = len(tasks)

  model_dir = tempfile.mkdtemp()

  model = PagtnModel(

      mode='classification',

      n_tasks=n_tasks,

      model_dir=model_dir,

      batch_size=16)

  model.fit(dataset, nb_epoch=100)

  scores = model.evaluate(dataset, [metric], transformers)

  assert scores['mean-roc_auc_score'] >= 0.85

  reloaded_model = PagtnModel(

      mode='classification',

      n_tasks=n_tasks,

      model_dir=model_dir,

      batch_size=16)

  reloaded_model.restore()

  pred_mols = ["CCCC", "CCCCCO", "CCCCC"]

  X_pred = featurizer(pred_mols)

  random_dataset = dc.data.NumpyDataset(X_pred)

  original_pred = model.predict(random_dataset)

  reload_pred = reloaded_model.predict(random_dataset)

  assert np.all(original_pred == reload_pred)

from deepchem.models.torch_models.gcn import GCN, GCNModel

from deepchem.models.torch_models.mpnn import MPNN, MPNNModel

from deepchem.models.torch_models.lcnn import LCNN, LCNNModel

from deepchem.models.torch_models.pagtn import Pagtn, PagtnModel

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