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from algorithms.single_model_algorithm import SingleModelAlgorithm
from models.initializer import initialize_model
import torch
from torch_geometric.data import Batch
from torch.nn.utils import clip_grad_norm_
from utils import move_to
class GCL(SingleModelAlgorithm):
def __init__(self, config, d_out, grouper, loss,
metric, n_train_steps):
# model = initialize_model(config, d_out).to(config.device)
featurizer, projector, classifier, combined_model = initialize_model(config, d_out, is_featurizer=True, include_projector=True)
featurizer = featurizer.to(config.device)
projector = projector.to(config.device)
classifier = classifier.to(config.device)
model = combined_model.to(config.device)
# initialize module
super().__init__(
config=config,
model=model,
grouper=grouper,
loss=loss,
metric=metric,
n_train_steps=n_train_steps,
)
# algorithm hyperparameters
self.use_cl = config.use_cl
self.aug_prob = config.gcl_aug_prob
self.aug_type = config.aug_type
# If use_cl=False and aug_ratio is 0.0, should be equiv to ERM
self.aug_ratio = config.gcl_aug_ratio
# set model components
self.featurizer = featurizer
self.projector = projector
self.classifier = classifier
# self.model = model #set by base class I think
# additional logging, copied from deepCORAL,
# but throws error at end of epoch bc its "missing"
# self.logged_fields.append('gsimclr_loss')
def drop_nodes(self, data):
#print("Node Drop!")
"""
https://github.com/Shen-Lab/GraphCL/blob/1d43f79d7f33f8133f9d4b4b8254d8aaeb09a615/semisupervised_TU/pre-training/tu_dataset.py#L139
Original method operates on
the adjacency matrix like so
idx_drop = idx_perm[:drop_num]
idx_nondrop = idx_perm[drop_num:]
...
edge_index = data.edge_index.numpy()
adj = torch.zeros((node_num, node_num))
adj[edge_index[0], edge_index[1]] = 1
adj = adj[idx_nondrop, :][:, idx_nondrop]
edge_index = adj.nonzero().t()
This is nice, and pretty efficient, but here we have
to directly operate on the node index+edge lists,
to be careful to keep the edge attributes aligned
"""
aug_ratio = self.aug_ratio
node_num = data.x.size()[0]
_, edge_num = data.edge_index.size()
# Directly model the uniform drop prob over nodes
drop_num = int(node_num * aug_ratio)
idx_perm = torch.randperm(node_num)
idx_drop = idx_perm[:drop_num]
idx_nondrop = idx_perm[drop_num:].sort().values.cuda() # sort for humans/debug
# Realize this ^ as a subselecting of the edges in the graph,
# Noting that this isn't an elegant process because we need to
# preserve the orig edge attributes
orig_edge_index = data.edge_index
src_subselect = torch.nonzero(idx_nondrop[...,None] == orig_edge_index[0])[:,1]
dest_subselect = torch.nonzero(idx_nondrop[...,None] == orig_edge_index[1])[:,1]
edge_subselect = src_subselect[torch.nonzero(src_subselect[..., None] == dest_subselect)[:,0]].sort().values
new_edge_index = orig_edge_index[:,edge_subselect]
_, new_edge_num = new_edge_index.size()
if data.edge_attr is not None:
orig_edge_attr = data.edge_attr
new_edge_attr = orig_edge_attr[edge_subselect]
# This would only hold for undirected graph datasets
# where the assumption is we are removing undirected edge pairs i<->j
# assert (edge_num-new_edge_num)%2 is 0
try:
data.edge_attr = new_edge_attr
data.edge_index = new_edge_index
# data.x = ... We do not modify the node features
except:
pass
# data = data
def permute_edges(self, data):
#print("Edge Permute!")
"""
Ported from same repo as drop_nodes
Current:
In-place replacement k edges (i->j) with k edges (i'->j')
where i and j are uniformly generated over the node idx, i' != j'
TODO 1:
Currently the edge_attr of (i->j) in inherited by (i'->j')
for datasets that include edge_attr, this is not very
semantically sound, as the joint distribution between
(i_feat,j_feat,e_attr), i_feat,j_feat in {node_features},
e_attr in {edge_attr_types}, is not being respected
TODO 2:
A non-naive, 'paired' version will also rely on assumption
that this is a default pytorch geometric data object where
edge ordering is such that two the directions of a single
edge occur in pairs. So that we can operate on bidirectional
edges easily by stride-2 indexing
Eg. data.edge_index = tensor([[0, 1, 1, 2, 2, 3],
[1, 0, 2, 1, 3, 2]])
"""
aug_ratio = self.aug_ratio
node_num = data.x.size()[0]
_, edge_num = data.edge_index.size()
paired_perms = False # for later, TODO
if paired_perms: assert edge_num%2 is 0 # undirected g, paired edges
permute_num = int(edge_num * aug_ratio)
orig_edge_index = data.edge_index
if permute_num > 0:
edges_to_insert = torch.multinomial(torch.ones(permute_num,node_num), 2, replacement=False).t().cuda()
insertion_indices = torch.multinomial(torch.ones(edge_num), permute_num, replacement=False)
if paired_perms:
raise NotImplementedError
orig_edge_index[:,insertion_indices] = edges_to_insert # modified in place
else:
# augmentation silently does nothing
pass
# May not be in-place for paired/non-naive version
# try:
# data.edge_index = new_edge_index
# except:
# pass
def extract_subgraph(self, data):
"""
TODO Would be nice to have the 3rd, as they all model distinct
ways of conceptualizing types of graph 'semantemes'
paper uses a random walk to generate a subgraph of nodes
"""
raise NotImplementedError
def gsimclr_loss(self, z1, z2):
# Temporarily put here in framework to minimize sprawl of changes
# z1 and z2 are the projector embeddings for a pair of graphs
# See Appendix A Algo 1 https://yyou1996.github.io/files/neurips2020_graphcl_supplement.pdf
# Code from: https://github.com/Shen-Lab/GraphCL/blob/d857849d51bb168568267e07007c0b0c8bb6d869/transferLearning_MoleculeNet_PPI/bio/pretrain_graphcl.py#L57
T = 0.1
batch_size, _ = z1.size()
z1_abs = z1.norm(dim=1)
z2_abs = z2.norm(dim=1)
sim_matrix = torch.einsum('ik,jk->ij', z1, z2) / torch.einsum('i,j->ij', z1_abs, z2_abs)
sim_matrix = torch.exp(sim_matrix / T)
pos_sim = sim_matrix[range(batch_size), range(batch_size)]
loss = pos_sim / (sim_matrix.sum(dim=1) - pos_sim)
loss = - torch.log(loss).mean()
return loss
def update(self, batch):
#######################################################################
# NOTE How the augmentations are applied in GCL paper codebase...
#######################################################################
# 1) In one version of the pretraining reference code,
# augmentations are applied in the get(idx) method of
# the PyG InMemoryDataset subclass being used. This then always returns
# the pair of data objects, data, data_aug
# See: https://github.com/Shen-Lab/GraphCL/blob/e9e598d478d4a4bff94a3e95a078569c028f1d88/unsupervised_TU/aug.py#L203
# 2) In a second version, there are 2 dataloaders created and zipped
# and since they are not shuffled, the orig and augmented graphs are aligned
# See: https://github.com/Shen-Lab/GraphCL/blob/d857849d51bb168568267e07007c0b0c8bb6d869/transferLearning_MoleculeNet_PPI/chem/pretrain_graphcl.py#L80
# Thus ... with a two argument loss fn gsimclr_loss(z1, z2), and nice
# formulation using einsum and subtracting of the diagonal to separate out
# positive pairs from negative pairs, you can compute the contrastive loss
# Currently we have the node dropping and edge permuting augmentations
# implemented, with intention to add subgraph if time allows/useful.
# See the permute edges function for commentary on the way the original
# edge permutation was implemented.
# For shortest path to implementation in this framework as it stands,
# we're going to start by just applying the augmentation here in line,
# after the dataloader has returned a batch of graphs, however
# initial intuition is that this might be pretty inefficient since it can't
# be parallelized by the dataloader workers ... instead it's blocking
# during training, though, the computations are all torch or native python
#######################################################################
assert self.is_training
# process batch
x, y_true, metadata = batch
x = move_to(x, self.device)
y_true = move_to(y_true, self.device)
g = move_to(self.grouper.metadata_to_group(metadata), self.device)
results = {
'g': g,
'y_true': y_true,
'metadata': metadata,
}
# Augmentation options
# currently singular, TODO make composeable
augmentations = {
'node_drop': self.drop_nodes,
'edge_perm': self.permute_edges
}
aug_list = list(augmentations.values())
if self.aug_type == 'random':
def rand_aug(data):
n = torch.randint(2,(1,)).item()
fn = aug_list[n]
return fn(data)
aug_fn = rand_aug
else:
if self.aug_type in augmentations:
aug_fn = augmentations[self.aug_type]
else:
raise NotImplementedError
batch_size = x.num_graphs
# torch.multinomial is slow so we want to do this once per batch
aug_mask = torch.multinomial(torch.tensor((1-self.aug_prob, self.aug_prob)), batch_size, replacement=True)
# if not "use_cl" unpack batch of graphs and apply augmentation
# to each graph, in place
# TODO, if "use_cl" create orig, aug pairs,
# extract features,projections,outputs
# h1, h2, z1, z2, y_pred1, y_pred2
# then modify opjective to call new gsimclr loss
graphs = x.to_data_list()
for i in range(batch_size):
if aug_mask[i]:
aug_fn(graphs[i])
else:
#print("UNCHANGED!")
pass # original graph kept
x = Batch.from_data_list(graphs)
# Continue as with other methods/ERM
outputs = self.model(x)
results['y_pred'] = outputs
objective = self.objective(results)
results['objective'] = objective.item()
# placeholder
# gsimclr_loss = 0.
# if isinstance(gsimclr_loss, torch.Tensor):
# results['gsimclr_loss'] = gsimclr_loss.item()
# else:
# results['gsimclr_loss'] = gsimclr_loss
self.optimizer.zero_grad()
self.model.zero_grad()
objective.backward()
if self.max_grad_norm:
clip_grad_norm_(self.model.parameters(), self.max_grad_norm)
self.optimizer.step()
self.step_schedulers(
is_epoch=False,
metrics=results,
log_access=False)
# log results
self.update_log(results)
sanitized = self.sanitize_dict(results)
return sanitized
def objective(self, results):
return self.loss.compute(results['y_pred'], results['y_true'], return_dict=False)
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