7 Commits

Author SHA1 Message Date
mhz
d800679b88 update config and remove the randomforest judging 2024-08-13 16:49:53 +02:00
mhz
b47e83330e add some results 2024-08-13 16:48:44 +02:00
mhz
dd91da7921 add the paper 2024-08-13 16:47:45 +02:00
mhz
586e354971 update gitignore 2024-08-13 16:46:30 +02:00
mhz
e376f38dcb add datas 2024-08-13 13:28:22 +02:00
mhz
7149b49a39 update the flex data code 2024-08-13 09:42:51 +02:00
mhz
83f9345028 add paddings 2024-08-08 00:20:19 +02:00
17 changed files with 191326 additions and 250 deletions

6
.gitignore vendored
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@@ -1,3 +1,9 @@
cifardata/
NAS-Bench-201-*
*.csv.gz
*.meta.json
*.pt
*.zip
# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]

BIN
2401.13858v2 (2).pdf Normal file

Binary file not shown.

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@@ -2,7 +2,7 @@ general:
name: 'graph_dit'
wandb: 'disabled'
gpus: 1
gpu_number: 3
gpu_number: 0
resume: null
test_only: null
sample_every_val: 2500
@@ -31,7 +31,7 @@ model:
lambda_train: [1, 10] # node and edge training weight
ensure_connected: True
train:
n_epochs: 5000
n_epochs: 500
batch_size: 1200
lr: 0.0002
clip_grad: null

20
environment.yml Normal file
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@@ -0,0 +1,20 @@
name: graphdit39
dependencies:
- python=3.9
- fcd_torch==1.0.7
- hydra-core==1.3.2
- imageio==2.26.0
- joblib==1.2.0
- matplotlib==3.7.0
- mini_moses==1.0
- networkx==3.0
- numpy==1.24.2
- omegaconf==2.3.0
- pandas==1.5.3
- pytorch_lightning==2.0.1
- rdkit==2023.9.4
- scikit_learn==1.2.1
- torch==2.0.0
- torch_geometric==2.3.0
- torchmetrics==0.11.4
- tqdm==4.64.1

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@@ -37,6 +37,144 @@ def selectivity_evaluation(gas1, gas2, prop_name):
y = np.log10(np.array(gas1) / np.array(gas2))
upper = (y - (a_dict[prop_name] * x + b_dict[prop_name])) > 0
return upper
class BasicGraphMetrics(object):
def __init__(self, graph_decoder, train_graphs=None, stat_ref=None, task_evaluator=None, n_jobs=8, device='cpu', batch_size=512):
self.dataset_graphs_list = train_graphs
self.graph_decoder = graph_decoder
self.n_jobs = n_jobs
self.device = device
self.batch_size = batch_size
self.stat_ref = stat_ref
self.task_evaluator = task_evaluator
def compute_relaxed_validity(self, generated, ensure_connected):
valid = []
num_components = []
all_graphs = []
valid_graphs = []
covered_nodes = set()
direct_valid_count = 0
print(f"generated number: {len(generated)}")
for graph in generated:
node_types, edge_types = graph
direct_valid_flag = True
direct_valid_count += 1
valid.append(graph)
num_components.append(1)
covered_nodes.update(set(node_types))
all_graphs.append(graph)
return valid, len(valid) / len(generated), direct_valid_count / len(generated), np.array(num_components), all_graphs, covered_nodes
def evaluate(self, generated, targets, ensure_connected, active_atoms=None):
valid, validity, nc_validity, num_components, all_graphs, covered_nodes = self.compute_relaxed_validity(generated, ensure_connected=ensure_connected)
nc_mu = num_components.mean() if len(num_components) > 0 else 0
nc_min = num_components.min() if len(num_components) > 0 else 0
nc_max = num_components.max() if len(num_components) > 0 else 0
len_active = len(active_atoms) if active_atoms is not None else 1
cover_str = f"Cover {len(covered_nodes)} ({len(covered_nodes)/len_active * 100:.2f}%) atoms: {covered_nodes}"
print(f"Validity over {len(generated)} graphs: {validity * 100 :.2f}% (w/o correction: {nc_validity * 100 :.2f}%), cover {len(covered_nodes)} ({len(covered_nodes)/len_active * 100:.2f}%) nodes: {covered_nodes}")
print(f"Number of connected components of {len(generated)} graphs: min:{nc_min:.2f} mean:{nc_mu:.2f} max:{nc_max:.2f}")
if validity > 0:
dist_metrics = {'cover_str': cover_str ,'validity': validity, 'validity_nc': nc_validity}
unique = valid
close_pool = False
if self.n_jobs != 1:
pool = Pool(self.n_jobs)
close_pool = True
else:
pool = 1
# valid_graphs = mapper(pool)(get_mol, valid)
valid_graphs = valid
"""
Computes internal diversity as:
1/|A|^2 sum_{x, y in AxA} (1-tanimoto(x, y))
"""
# dist_metrics['interval_diversity'] = internal_diversity(valid_graphs, pool, device=self.device)
start_time = time.time()
if self.stat_ref is not None:
kwargs = {'n_jobs': pool, 'device': self.device, 'batch_size': self.batch_size}
kwargs_fcd = {'n_jobs': self.n_jobs, 'device': self.device, 'batch_size': self.batch_size}
try:
dist_metrics['sim/Frag'] = FragMetric(**kwargs)(gen=valid_graphs, pref=self.stat_ref['Frag'])
except:
print('error: ', 'pool', pool)
print('valid_graphs: ', valid_graphs)
dist_metrics['dist/FCD'] = FCDMetric(**kwargs_fcd)(gen=valid, pref=self.stat_ref['FCD'])
if self.task_evaluator is not None:
evaluation_list = list(self.task_evaluator.keys())
print('evaluation_list: ', evaluation_list)
evaluation_list = evaluation_list.copy()
assert 'meta_taskname' in evaluation_list
meta_taskname = self.task_evaluator['meta_taskname']
evaluation_list.remove('meta_taskname')
# meta_split = meta_taskname.split('-')
valid_index = np.array([True if graphs else False for graphs in all_graphs])
targets_log = {}
for i, name in enumerate(evaluation_list):
targets_log[f'input_{name}'] = np.array([float('nan')] * len(valid_index))
targets_log[f'input_{name}'] = targets[:, i]
targets = targets[valid_index]
# if len(meta_split) == 2:
# cached_perm = {meta_split[0]: None, meta_split[1]: None}
for i, name in enumerate(evaluation_list):
# if name == 'scs':
# continue
# elif name == 'sas':
# scores = calculateSAS(valid)
# else:
# scores = self.task_evaluator[name](valid)
# fix the scores
scores = np.random.rand(len(valid_index))
targets_log[f'output_{name}'] = np.array([float('nan')] * len(valid_index))
targets_log[f'output_{name}'][valid_index] = scores
# if name in ['O2', 'N2', 'CO2']:
# if len(meta_split) == 2:
# cached_perm[name] = scores
# scores, cur_targets = np.log10(scores), np.log10(targets[:, i])
# dist_metrics[f'{name}/mae'] = np.mean(np.abs(scores - cur_targets))
# elif name == 'sas':
# dist_metrics[f'{name}/mae'] = np.mean(np.abs(scores - targets[:, i]))
# else:
true_y = targets[:, i]
predicted_labels = (scores >= 0.5).astype(int)
acc = (predicted_labels == true_y).sum() / len(true_y)
dist_metrics[f'{name}/acc'] = acc
# if len(meta_split) == 2:
# if cached_perm[meta_split[0]] is not None and cached_perm[meta_split[1]] is not None:
# task_name = self.task_evaluator['meta_taskname']
# upper = selectivity_evaluation(cached_perm[meta_split[0]], cached_perm[meta_split[1]], task_name)
# dist_metrics[f'selectivity/{task_name}'] = np.sum(upper)
end_time = time.time()
elapsed_time = end_time - start_time
max_key_length = max(len(key) for key in dist_metrics)
print(f'Details over {len(valid)} ({len(generated)}) valid (total) graphs, calculating metrics using {elapsed_time:.2f} s:')
strs = ''
for i, (key, value) in enumerate(dist_metrics.items()):
if isinstance(value, (int, float, np.floating, np.integer)):
strs = strs + f'{key:>{max_key_length}}:{value:<7.4f}\t'
if i % 4 == 3:
strs = strs + '\n'
print(strs)
if close_pool:
pool.close()
pool.join()
else:
unique = []
dist_metrics = {}
targets_log = None
return unique, dict(nc_min=nc_min, nc_max=nc_max, nc_mu=nc_mu), all_graphs, dist_metrics, targets_log
class BasicMolecularMetrics(object):
def __init__(self, atom_decoder, train_smiles=None, stat_ref=None, task_evaluator=None, n_jobs=8, device='cpu', batch_size=512):
@@ -388,6 +526,18 @@ def connect_fragments(mol):
return combined_mol
#### connect fragements
def compute_graph_metrics(graph_list, targets, train_graphs, stat_ref, dataset_info, task_evaluator, comput_config):
""" graph_list: (dict) """
node_decoder = dataset_info.node_decoder
active_nodes = dataset_info.active_nodes
ensure_connected = dataset_info.ensure_connected
metrics = BasicGraphMetrics(node_decoder, train_graphs, stat_ref, task_evaluator, **comput_config)
evaluated_res = metrics.evaluate(graph_list, targets, ensure_connected, active_nodes)
all_graphs = evaluated_res[-3]
all_metrics = evaluated_res[-2]
targets_log = evaluated_res[-1]
unique_graphs = evaluated_res[0]
return unique_graphs, all_graphs, all_metrics, targets_log
def compute_molecular_metrics(molecule_list, targets, train_smiles, stat_ref, dataset_info, task_evaluator, comput_config):
""" molecule_list: (dict) """

View File

@@ -10,7 +10,41 @@ import numpy as np
import rdkit.Chem
import matplotlib.pyplot as plt
class GraphVisualization:
def __init__(self, dataset_infos):
self.dataset_infos = dataset_infos
def graph_from_graphs(self, node_list, adjency_matrix):
"""
Convert graphs to networkx graphs
node_list: the nodes of a batch of nodes (bs x n)
adjacency_matrix: the adjacency_matrix of the molecule (bs x n x n)
"""
graph = nx.Graph()
for i in range(len(node_list)):
if node_list[i] == -1:
continue
graph.add_node(i, number=i, symbol=node_list[i], color_val=node_list[i])
rows, cols = np.where(adjency_matrix >= 1)
edges = zip(rows.tolist(), cols.tolist())
for edge in edges:
edge_type = adjency_matrix[edge[0]][edge[1]]
graph.add_edge(edge[0], edge[1], color=float(edge_type), weight=3 * edge_type)
return graph
def visualize(self, path: str, graphs: list, num_graphs_to_visualize: int, log='graph'):
# define path to save figures
if not os.path.exists(path):
os.makedirs(path)
# visualize the final molecules
for i in range(num_graphs_to_visualize):
file_path = os.path.join(path, 'graph_{}.png'.format(i))
graph = self.graph_from_graphs(graphs[i][0].numpy(), graphs[i][1].numpy())
self.visualize_graph(graph=graph, pos=None, path=file_path)
im = plt.imread(file_path)
class MolecularVisualization:
def __init__(self, dataset_infos):
self.dataset_infos = dataset_infos

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@@ -70,7 +70,7 @@ class DataModule(AbstractDataModule):
# base_path = pathlib.Path(os.path.realpath(__file__)).parents[2]
# except NameError:
# base_path = pathlib.Path(os.getcwd()).parent[2]
base_path = '/home/stud/hanzhang/nasbenchDiT'
base_path = '/nfs/data3/hanzhang/nasbenchDiT'
root_path = os.path.join(base_path, self.datadir)
self.root_path = root_path
@@ -408,6 +408,7 @@ def new_graphs_to_json(graphs, filename):
adj = graph[0]
n_node = len(ops)
print(n_node)
n_edge = len(ops)
n_node_list.append(n_node)
n_edge_list.append(n_edge)
@@ -489,7 +490,7 @@ def new_graphs_to_json(graphs, filename):
'transition_E': transition_E.tolist(),
}
with open(f'/home/stud/hanzhang/nasbenchDiT/graph_dit/nasbench-201-meta.json', 'w') as f:
with open(f'/nfs/data3/hanzhang/nasbenchDiT/graph_dit/nasbench-201-meta.json', 'w') as f:
json.dump(meta_dict, f)
return meta_dict
@@ -655,7 +656,7 @@ def graphs_to_json(graphs, filename):
class Dataset(InMemoryDataset):
def __init__(self, source, root, target_prop=None, transform=None, pre_transform=None, pre_filter=None):
self.target_prop = target_prop
source = '/home/stud/hanzhang/nasbenchDiT/graph_dit/NAS-Bench-201-v1_1-096897.pth'
source = '/nfs/data3/hanzhang/nasbenchDiT/graph_dit/NAS-Bench-201-v1_1-096897.pth'
self.source = source
# self.api = API(source) # Initialize NAS-Bench-201 API
# print('API loaded')
@@ -676,8 +677,8 @@ class Dataset(InMemoryDataset):
return [f'{self.source}.pt']
def process(self):
source = '/home/stud/hanzhang/nasbenchDiT/graph_dit/NAS-Bench-201-v1_1-096897.pth'
self.api = API(source)
source = '/nfs/data3/hanzhang/nasbenchDiT/graph_dit/NAS-Bench-201-v1_1-096897.pth'
# self.api = API(source)
data_list = []
# len_data = len(self.api)
@@ -710,14 +711,24 @@ class Dataset(InMemoryDataset):
return True
def generate_flex_adj_mat(ori_nodes, ori_edges, max_nodes=12, min_nodes=8,random_ratio=0.5):
# print(ori_nodes)
# print(ori_edges)
ori_edges = np.array(ori_edges)
# ori_nodes = np.array(ori_nodes)
nasbench_201_node_num = 8
# random.seed(random_seed)
nodes_num = random.randint(min_nodes, max_nodes)
# print(f'arch_str: {arch_str}, \nmax_nodes: {max_nodes}, min_nodes: {min_nodes}, nodes_num: {nodes_num},random_seed: {random_seed},random_ratio: {random_ratio}')
add_num = nodes_num - nasbench_201_node_num
# ori_nodes, ori_edges = parse_architecture_string(arch_str)
add_nodes = [op for op in random.choices(num_to_op[1:-1], k=add_num)]
add_nodes = []
print(f'add_num: {add_num}')
for i in range(add_num):
add_nodes.append(random.choice(num_to_op[1:-1]))
# print(add_nodes)
print(f'ori_nodes[:-1]: {ori_nodes[:-1]}, add_nodes: {add_nodes}')
print(f'len(ori_nodes[:-1]): {len(ori_nodes[:-1])}, len(add_nodes): {len(add_nodes)}')
nodes = ori_nodes[:-1] + add_nodes + ['output']
edges = np.zeros((nodes_num , nodes_num))
edges[:6, :6] = ori_edges[:6, :6]
@@ -727,12 +738,18 @@ class Dataset(InMemoryDataset):
rand = random.random()
if rand < random_ratio:
edges[i, j] = 1
return nodes, edges
if nodes_num < max_nodes:
edges = np.pad(edges, ((0, max_nodes - nodes_num), (0, max_nodes - nodes_num)), 'constant',constant_values=0)
while len(nodes) < max_nodes:
nodes.append('none')
print(f'edges size: {edges.shape}, nodes size: {len(nodes)}')
return edges,nodes
def get_nasbench_201_val(idx):
pass
def graph_to_graph_data(graph, idx):
# def graph_to_graph_data(graph, idx):
def graph_to_graph_data(graph):
ops = graph[1]
adj = graph[0]
nodes = []
@@ -753,58 +770,95 @@ class Dataset(InMemoryDataset):
edge_index = torch.tensor(edges_list, dtype=torch.long).t()
edge_type = torch.tensor(edge_type, dtype=torch.long)
edge_attr = edge_type
# y = torch.tensor([0, 0], dtype=torch.float).view(1, -1)
y = get_nasbench_201_val(idx)
y = torch.tensor([0, 0], dtype=torch.float).view(1, -1)
# y = get_nasbench_201_val(idx)
data = Data(x=x, edge_index=edge_index, edge_attr=edge_attr, y=y, idx=i)
return data
graph_list = []
with tqdm(total = len_data) as pbar:
active_nodes = set()
for i in range(len_data):
arch_info = self.api.query_meta_info_by_index(i)
results = self.api.query_by_index(i, 'cifar100')
file_path = '/nfs/data3/hanzhang/nasbenchDiT/graph_dit/nasbench-201-graph.json'
with open(file_path, 'r') as f:
graph_list = json.load(f)
i = 0
flex_graph_list = []
flex_graph_path = '/nfs/data3/hanzhang/nasbenchDiT/graph_dit/flex-nasbench201-graph.json'
for graph in graph_list:
# arch_info = self.api.query_meta_info_by_index(i)
# results = self.api.query_by_index(i, 'cifar100')
arch_info = graph['arch_str']
# results =
# nodes, edges = parse_architecture_string(arch_info.arch_str)
ops, adj_matrix = parse_architecture_string(arch_info.arch_str)
# ops, adj_matrix = parse_architecture_string(arch_info.arch_str, padding=4)
ops, adj_matrix, ori_nodes, ori_adj = parse_architecture_string(arch_info, padding=4)
# adj_matrix, ops = create_adj_matrix_and_ops(nodes, edges)
for op in ops:
if op not in active_nodes:
active_nodes.add(op)
graph_list.append({
"adj_matrix": adj_matrix,
"ops": ops,
"idx": i,
"train": [{
"iepoch": result.get_train()['iepoch'],
"loss": result.get_train()['loss'],
"accuracy": result.get_train()['accuracy'],
"cur_time": result.get_train()['cur_time'],
"all_time": result.get_train()['all_time'],
"seed": seed,
}for seed, result in results.items()],
"valid": [{
"iepoch": result.get_eval('x-valid')['iepoch'],
"loss": result.get_eval('x-valid')['loss'],
"accuracy": result.get_eval('x-valid')['accuracy'],
"cur_time": result.get_eval('x-valid')['cur_time'],
"all_time": result.get_eval('x-valid')['all_time'],
"seed": seed,
}for seed, result in results.items()],
"test": [{
"iepoch": result.get_eval('x-test')['iepoch'],
"loss": result.get_eval('x-test')['loss'],
"accuracy": result.get_eval('x-test')['accuracy'],
"cur_time": result.get_eval('x-test')['cur_time'],
"all_time": result.get_eval('x-test')['all_time'],
"seed": seed,
}for seed, result in results.items()]
})
data = graph_to_graph_data((adj_matrix, ops))
# with open(flex_graph_path, 'a') as f:
# flex_graph = {
# 'adj_matrix': adj_matrix,
# 'ops': ops,
# }
# json.dump(flex_graph, f)
flex_graph_list.append({
'adj_matrix':adj_matrix,
'ops': ops,
})
if i < 3:
print(f"i={i}, data={data}")
with open(f'{i}.json', 'w') as f:
f.write(str(data.x))
f.write(str(data.edge_index))
f.write(str(data.edge_attr))
data_list.append(data)
# new_adj, new_ops = generate_flex_adj_mat(ori_nodes=ops, ori_edges=adj_matrix, max_nodes=12, min_nodes=8, random_ratio=0.5)
# data_list.append(graph_to_graph_data((new_adj, new_ops)))
new_adj, new_ops = generate_flex_adj_mat(ori_nodes=ori_nodes, ori_edges=ori_adj, max_nodes=12, min_nodes=9, random_ratio=0.5)
flex_graph_list.append({
'adj_matrix':new_adj.tolist(),
'ops': new_ops,
})
# with open(flex_graph_path, 'w') as f:
# flex_graph = {
# 'adj_matrix': new_adj.tolist(),
# 'ops': new_ops,
# }
# json.dump(flex_graph, f)
data_list.append(graph_to_graph_data((new_adj, new_ops)))
# graph_list.append({
# "adj_matrix": adj_matrix,
# "ops": ops,
# "arch_str": arch_info.arch_str,
# "idx": i,
# "train": [{
# "iepoch": result.get_train()['iepoch'],
# "loss": result.get_train()['loss'],
# "accuracy": result.get_train()['accuracy'],
# "cur_time": result.get_train()['cur_time'],
# "all_time": result.get_train()['all_time'],
# "seed": seed,
# }for seed, result in results.items()],
# "valid": [{
# "iepoch": result.get_eval('x-valid')['iepoch'],
# "loss": result.get_eval('x-valid')['loss'],
# "accuracy": result.get_eval('x-valid')['accuracy'],
# "cur_time": result.get_eval('x-valid')['cur_time'],
# "all_time": result.get_eval('x-valid')['all_time'],
# "seed": seed,
# }for seed, result in results.items()],
# "test": [{
# "iepoch": result.get_eval('x-test')['iepoch'],
# "loss": result.get_eval('x-test')['loss'],
# "accuracy": result.get_eval('x-test')['accuracy'],
# "cur_time": result.get_eval('x-test')['cur_time'],
# "all_time": result.get_eval('x-test')['all_time'],
# "seed": seed,
# }for seed, result in results.items()]
# })
pbar.update(1)
for graph in graph_list:
@@ -818,6 +872,8 @@ class Dataset(InMemoryDataset):
graph['ops'] = ops
with open(f'nasbench-201-graph.json', 'w') as f:
json.dump(graph_list, f)
with open(flex_graph_path, 'w') as f:
json.dump(flex_graph_list, f)
torch.save(self.collate(data_list), self.processed_paths[0])
@@ -981,18 +1037,29 @@ class Dataset_origin(InMemoryDataset):
torch.save(self.collate(data_list), self.processed_paths[0])
def parse_architecture_string(arch_str):
def parse_architecture_string(arch_str, padding=0):
# print(arch_str)
steps = arch_str.split('+')
nodes = ['input'] # Start with input node
adj_mat = np.array([[0, 1, 1, 0, 1, 0, 0, 0],
ori_adj_mat = [[0, 1, 1, 0, 1, 0, 0, 0],
[0, 0, 0, 1, 0, 1 ,0 ,0],
[0, 0, 0, 0, 0, 0, 1, 0],
[0, 0, 0, 0, 0, 0, 1, 0],
[0, 0, 0, 0, 0, 0, 0, 1],
[0, 0, 0, 0, 0, 0, 0, 1],
[0, 0, 0, 0, 0, 0, 0, 1],
[0, 0, 0, 0, 0, 0, 0, 0]])
# [0, 0, 0, 0, 0, 0, 0, 0]])
[0, 0, 0, 0, 0, 0, 0, 0]]
# adj_mat = np.array([[0, 1, 1, 0, 1, 0, 0, 0],
adj_mat = [[0, 1, 1, 0, 1, 0, 0, 0],
[0, 0, 0, 1, 0, 1 ,0 ,0],
[0, 0, 0, 0, 0, 0, 1, 0],
[0, 0, 0, 0, 0, 0, 1, 0],
[0, 0, 0, 0, 0, 0, 0, 1],
[0, 0, 0, 0, 0, 0, 0, 1],
[0, 0, 0, 0, 0, 0, 0, 1],
# [0, 0, 0, 0, 0, 0, 0, 0]])
[0, 0, 0, 0, 0, 0, 0, 0]]
steps = arch_str.split('+')
steps_coding = ['0', '0', '1', '0', '1', '2']
cont = 0
@@ -1004,7 +1071,21 @@ def parse_architecture_string(arch_str):
cont += 1
nodes.append(n)
nodes.append('output') # Add output node
return nodes, adj_mat
ori_nodes = nodes.copy()
if padding > 0:
for i in range(padding):
nodes.append('none')
for adj_row in adj_mat:
for i in range(padding):
adj_row.append(0)
# adj_mat = np.append(adj_mat, np.zeros((padding, len(nodes))))
for i in range(padding):
adj_mat.append([0] * len(nodes))
# print(nodes)
# print(adj_mat)
# print(len(adj_mat))
# print(f'len(ori_nodes): {len(ori_nodes)}, len(nodes): {len(nodes)}')
return nodes, adj_mat, ori_nodes, ori_adj_mat
def create_adj_matrix_and_ops(nodes, edges):
num_nodes = len(nodes)
@@ -1046,6 +1127,7 @@ class DataInfos(AbstractDatasetInfos):
adj_ops_pairs = []
for item in data:
print(item)
adj_matrix = np.array(item['adj_matrix'])
ops = item['ops']
ops = [op_type[op] for op in ops]
@@ -1066,12 +1148,12 @@ class DataInfos(AbstractDatasetInfos):
# ops_type[op] = len(ops_type)
# len_ops.add(len(ops))
# graphs.append((adj_matrix, ops))
graphs = read_adj_ops_from_json(f'/home/stud/hanzhang/nasbenchDiT/graph_dit/nasbench-201-graph.json')
graphs = read_adj_ops_from_json(f'/nfs/data3/hanzhang/nasbenchDiT/graph_dit/flex-nasbench201-graph.json')
# check first five graphs
for i in range(5):
print(f'graph {i} : {graphs[i]}')
print(f'ops_type: {ops_type}')
# print(f'ops_type: {ops_type}')
meta_dict = new_graphs_to_json(graphs, 'nasbench-201')
self.base_path = base_path
@@ -1280,11 +1362,11 @@ def compute_meta(root, source_name, train_index, test_index):
'transition_E': tansition_E.tolist(),
}
with open(f'/home/stud/hanzhang/nasbenchDiT/graph_dit/nasbench201.meta.json', "w") as f:
with open(f'/nfs/data3/hanzhang/nasbenchDiT/graph_dit/nasbench201.meta.json', "w") as f:
json.dump(meta_dict, f)
return meta_dict
if __name__ == "__main__":
dataset = Dataset(source='nasbench', root='/home/stud/hanzhang/nasbenchDiT/graph-dit', target_prop='Class', transform=None)
dataset = Dataset(source='nasbench', root='/nfs/data3/hanzhang/nasbenchDiT/graph-dit', target_prop='Class', transform=None)

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@@ -3,9 +3,9 @@ import torch.nn.functional as F
import pytorch_lightning as pl
import time
import os
from naswot.score_networks import get_nasbench201_nodes_score
from naswot import nasspace
from naswot import datasets
# from naswot.score_networks import get_nasbench201_nodes_score
# from naswot import nasspace
# from naswot import datasets
from models.transformer import Denoiser
from diffusion.noise_schedule import PredefinedNoiseScheduleDiscrete, MarginalTransition
@@ -41,7 +41,7 @@ class Graph_DiT(pl.LightningModule):
self.args.batch_size = 128
self.args.GPU = '0'
self.args.dataset = 'cifar10-valid'
self.args.api_loc = '/home/stud/hanzhang/nasbenchDiT/graph_dit/NAS-Bench-201-v1_1-096897.pth'
self.args.api_loc = '/nfs/data3/hanzhang/nasbenchDiT/graph_dit/NAS-Bench-201-v1_1-096897.pth'
self.args.data_loc = '../cifardata/'
self.args.seed = 777
self.args.init = ''
@@ -59,10 +59,10 @@ class Graph_DiT(pl.LightningModule):
if 'valid' in self.args.dataset:
self.args.dataset = self.args.dataset.replace('-valid', '')
print('graph_dit starts to get searchspace of nasbench201')
self.searchspace = nasspace.get_search_space(self.args)
# self.searchspace = nasspace.get_search_space(self.args)
print('searchspace of nasbench201 is obtained')
print('graphdit starts to get train_loader')
self.train_loader = datasets.get_data(self.args.dataset, self.args.data_loc, self.args.trainval, self.args.batch_size, self.args.augtype, self.args.repeat, self.args)
# self.train_loader = datasets.get_data(self.args.dataset, self.args.data_loc, self.args.trainval, self.args.batch_size, self.args.augtype, self.args.repeat, self.args)
print('train_loader is obtained')
self.cfg = cfg
@@ -162,7 +162,7 @@ class Graph_DiT(pl.LightningModule):
return pred
def training_step(self, data, i):
data_x = F.one_hot(data.x, num_classes=8).float()[:, self.active_index]
data_x = F.one_hot(data.x, num_classes=12).float()[:, self.active_index]
data_edge_attr = F.one_hot(data.edge_attr, num_classes=2).float()
dense_data, node_mask = utils.to_dense(data_x, data.edge_index, data_edge_attr, data.batch, self.max_n_nodes)
@@ -222,7 +222,7 @@ class Graph_DiT(pl.LightningModule):
@torch.no_grad()
def validation_step(self, data, i):
data_x = F.one_hot(data.x, num_classes=8).float()[:, self.active_index]
data_x = F.one_hot(data.x, num_classes=12).float()[:, self.active_index]
data_edge_attr = F.one_hot(data.edge_attr, num_classes=2).float()
dense_data, node_mask = utils.to_dense(data_x, data.edge_index, data_edge_attr, data.batch, self.max_n_nodes)
dense_data = dense_data.mask(node_mask, collapse=False)
@@ -315,7 +315,7 @@ class Graph_DiT(pl.LightningModule):
@torch.no_grad()
def test_step(self, data, i):
data_x = F.one_hot(data.x, num_classes=8).float()[:, self.active_index]
data_x = F.one_hot(data.x, num_classes=12).float()[:, self.active_index]
data_edge_attr = F.one_hot(data.edge_attr, num_classes=2).float()
dense_data, node_mask = utils.to_dense(data_x, data.edge_index, data_edge_attr, data.batch, self.max_n_nodes)
@@ -686,120 +686,120 @@ class Graph_DiT(pl.LightningModule):
assert ((prob_X.sum(dim=-1) - 1).abs() < 1e-4).all()
assert ((prob_E.sum(dim=-1) - 1).abs() < 1e-4).all()
# sampled_s = diffusion_utils.sample_discrete_features(prob_X, prob_E, node_mask=node_mask, step=s[0,0].item())
sampled_s = diffusion_utils.sample_discrete_features(prob_X, prob_E, node_mask=node_mask, step=s[0,0].item())
# sample multiple times and get the best score arch...
num_to_op = ['input', 'nor_conv_1x1', 'nor_conv_3x3', 'avg_pool_3x3', 'skip_connect', 'none', 'output']
op_type = {
'input': 0,
'nor_conv_1x1': 1,
'nor_conv_3x3': 2,
'avg_pool_3x3': 3,
'skip_connect': 4,
'none': 5,
'output': 6,
}
def check_valid_graph(nodes, edges):
nodes = [num_to_op[i] for i in nodes]
if len(nodes) != edges.shape[0] or len(nodes) != edges.shape[1]:
return False
if nodes[0] != 'input' or nodes[-1] != 'output':
return False
for i in range(0, len(nodes)):
if edges[i][i] == 1:
return False
for i in range(1, len(nodes) - 1):
if nodes[i] not in op_type or nodes[i] == 'input' or nodes[i] == 'output':
return False
for i in range(0, len(nodes)):
for j in range(i, len(nodes)):
if edges[i, j] == 1 and nodes[j] == 'input':
return False
for i in range(0, len(nodes)):
for j in range(i, len(nodes)):
if edges[i, j] == 1 and nodes[i] == 'output':
return False
flag = 0
for i in range(0,len(nodes)):
if edges[i,-1] == 1:
flag = 1
break
if flag == 0: return False
return True
# num_to_op = ['input', 'nor_conv_1x1', 'nor_conv_3x3', 'avg_pool_3x3', 'skip_connect', 'none', 'output']
# op_type = {
# 'input': 0,
# 'nor_conv_1x1': 1,
# 'nor_conv_3x3': 2,
# 'avg_pool_3x3': 3,
# 'skip_connect': 4,
# 'none': 5,
# 'output': 6,
# }
# def check_valid_graph(nodes, edges):
# nodes = [num_to_op[i] for i in nodes]
# if len(nodes) != edges.shape[0] or len(nodes) != edges.shape[1]:
# return False
# if nodes[0] != 'input' or nodes[-1] != 'output':
# return False
# for i in range(0, len(nodes)):
# if edges[i][i] == 1:
# return False
# for i in range(1, len(nodes) - 1):
# if nodes[i] not in op_type or nodes[i] == 'input' or nodes[i] == 'output':
# return False
# for i in range(0, len(nodes)):
# for j in range(i, len(nodes)):
# if edges[i, j] == 1 and nodes[j] == 'input':
# return False
# for i in range(0, len(nodes)):
# for j in range(i, len(nodes)):
# if edges[i, j] == 1 and nodes[i] == 'output':
# return False
# flag = 0
# for i in range(0,len(nodes)):
# if edges[i,-1] == 1:
# flag = 1
# break
# if flag == 0: return False
# return True
class Args:
pass
# class Args:
# pass
def get_score(sampled_s):
x_list = sampled_s.X.unbind(dim=0)
e_list = sampled_s.E.unbind(dim=0)
valid_rlt = [check_valid_graph(x_list[i].cpu().numpy(), e_list[i].cpu().numpy()) for i in range(len(x_list))]
from graph_dit.naswot.naswot.score_networks import get_nasbench201_nodes_score
score = []
# def get_score(sampled_s):
# x_list = sampled_s.X.unbind(dim=0)
# e_list = sampled_s.E.unbind(dim=0)
# valid_rlt = [check_valid_graph(x_list[i].cpu().numpy(), e_list[i].cpu().numpy()) for i in range(len(x_list))]
# from graph_dit.naswot.naswot.score_networks import get_nasbench201_nodes_score
# score = []
for i in range(len(x_list)):
if valid_rlt[i]:
nodes = [num_to_op[j] for j in x_list[i].cpu().numpy()]
# edges = e_list[i].cpu().numpy()
score.append(get_nasbench201_nodes_score(nodes,train_loader=self.train_loader,searchspace=self.searchspace,device=torch.device("cuda:0" if torch.cuda.is_available() else "cpu") , args=self.args))
else:
score.append(-1)
return torch.tensor(score, dtype=torch.float32, requires_grad=True).to(x_list[0].device)
# for i in range(len(x_list)):
# if valid_rlt[i]:
# nodes = [num_to_op[j] for j in x_list[i].cpu().numpy()]
# # edges = e_list[i].cpu().numpy()
# score.append(get_nasbench201_nodes_score(nodes,train_loader=self.train_loader,searchspace=self.searchspace,device=torch.device("cuda:0" if torch.cuda.is_available() else "cpu") , args=self.args))
# else:
# score.append(-1)
# return torch.tensor(score, dtype=torch.float32, requires_grad=True).to(x_list[0].device)
sample_num = 10
best_arch = None
best_score_int = -1e8
score = torch.ones(100, dtype=torch.float32, requires_grad=True) * -1e8
# sample_num = 10
# best_arch = None
# best_score_int = -1e8
# score = torch.ones(100, dtype=torch.float32, requires_grad=True) * -1e8
for i in range(sample_num):
sampled_s = diffusion_utils.sample_discrete_features(prob_X, prob_E, node_mask=node_mask, step=s[0,0].item())
score = get_score(sampled_s)
print(f'score: {score}')
print(f'score.shape: {score.shape}')
print(f'torch.sum(score): {torch.sum(score)}')
sum_score = torch.sum(score)
print(f'sum_score: {sum_score}')
if sum_score > best_score_int:
best_score_int = sum_score
best_score = score
best_arch = sampled_s
# for i in range(sample_num):
# sampled_s = diffusion_utils.sample_discrete_features(prob_X, prob_E, node_mask=node_mask, step=s[0,0].item())
# score = get_score(sampled_s)
# print(f'score: {score}')
# print(f'score.shape: {score.shape}')
# print(f'torch.sum(score): {torch.sum(score)}')
# sum_score = torch.sum(score)
# print(f'sum_score: {sum_score}')
# if sum_score > best_score_int:
# best_score_int = sum_score
# best_score = score
# best_arch = sampled_s
# print(f'prob_X: {prob_X.shape}, prob_E: {prob_E.shape}')
# best_arch = diffusion_utils.sample_discrete_features(prob_X, prob_E, node_mask=node_mask, step=s[0,0].item())
# X_s = F.one_hot(sampled_s.X, num_classes=self.Xdim_output).float()
# E_s = F.one_hot(sampled_s.E, num_classes=self.Edim_output).float()
print(f'best_arch.X: {best_arch.X.shape}, best_arch.E: {best_arch.E.shape}') # 100 8 8, bs n n, 100 8 8 2, bs n n 2
X_s = F.one_hot(sampled_s.X, num_classes=self.Xdim_output).float()
E_s = F.one_hot(sampled_s.E, num_classes=self.Edim_output).float()
# print(f'best_arch.X: {best_arch.X.shape}, best_arch.E: {best_arch.E.shape}') # 100 8 8, bs n n, 100 8 8 2, bs n n 2
print(f'best_arch.X: {best_arch.X}, best_arch.E: {best_arch.E}')
X_s = F.one_hot(best_arch.X, num_classes=self.Xdim_output).float()
E_s = F.one_hot(best_arch.E, num_classes=self.Edim_output).float()
print(f'X_s: {X_s}, E_s: {E_s}')
# print(f'best_arch.X: {best_arch.X}, best_arch.E: {best_arch.E}')
# X_s = F.one_hot(best_arch.X, num_classes=self.Xdim_output).float()
# E_s = F.one_hot(best_arch.E, num_classes=self.Edim_output).float()
# print(f'X_s: {X_s}, E_s: {E_s}')
# NASWOT score
target_score = torch.ones(100, requires_grad=True) * 2000.0
target_score = target_score.to(X_s.device)
# # NASWOT score
# target_score = torch.ones(100, requires_grad=True) * 2000.0
# target_score = target_score.to(X_s.device)
# compute loss mse(cur_score - target_score)
mse_loss = torch.nn.MSELoss()
print(f'best_score: {best_score.shape}, target_score: {target_score.shape}')
print(f'best_score.requires_grad: {best_score.requires_grad}, target_score.requires_grad: {target_score.requires_grad}')
loss = mse_loss(best_score, target_score)
loss.backward(retain_graph=True)
# # compute loss mse(cur_score - target_score)
# mse_loss = torch.nn.MSELoss()
# print(f'best_score: {best_score.shape}, target_score: {target_score.shape}')
# print(f'best_score.requires_grad: {best_score.requires_grad}, target_score.requires_grad: {target_score.requires_grad}')
# loss = mse_loss(best_score, target_score)
# loss.backward(retain_graph=True)
# loss backward = gradient
# get prob.X, prob_E gradient
x_grad = pred.X.grad
e_grad = pred.E.grad
# x_grad = pred.X.grad
# e_grad = pred.E.grad
beta_ratio = 0.5
# x_current = pred.X - beta_ratio * x_grad
# e_current = pred.E - beta_ratio * e_grad
E_s = pred.X - beta_ratio * x_grad
X_s = pred.E - beta_ratio * e_grad
# beta_ratio = 0.5
# # x_current = pred.X - beta_ratio * x_grad
# # e_current = pred.E - beta_ratio * e_grad
# E_s = pred.X - beta_ratio * x_grad
# X_s = pred.E - beta_ratio * e_grad
# update prob.X prob_E with using gradient

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@@ -0,0 +1 @@
{"source": "nasbench-201", "num_graph": 31250, "n_nodes_per_graph": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "max_n_nodes": 12, "max_n_edges": 12, "node_type_list": [0.08333333333333333, 0.12076, 0.121096, 0.12054933333333333, 0.120808, 0.35012, 0.08333333333333333, 0.0], "edge_type_list": [0.7757650537496, 0.22423494625039994], "valencies": [0.08333333333333333, 0.12076, 0.121096, 0.12054933333333333, 0.120808, 0.35012, 0.08333333333333333, 0.0], "active_nodes": ["*", "input", "nor_conv_1x1", "nor_conv_3x3", "avg_pool_3x3", "skip_connect", "none"], "num_active_nodes": 7, "transition_E": [[[1.0, 0.0], [0.4991939935961135, 0.5008060064038865], [0.5003633480874677, 0.4996366519125322], [0.49935849223554396, 0.500641507764456], [0.5018652186389422, 0.49813478136105777], [0.8275181842415934, 0.17248181575840665], [0.752416, 0.247584], [1.0, 0.0]], [[0.4991939935961135, 0.5008060064038865], [0.6929218744736044, 0.3070781255263956], [0.6891703482219348, 0.3108296517780652], [0.6909309288988885, 0.3090690711011114], [0.6876641745807234, 0.3123358254192766], [0.8913831706500085, 0.10861682934999148], [0.3948327260682345, 0.6051672739317655], [1.0, 0.0]], [[0.5003633480874677, 0.4996366519125322], [0.6891703482219348, 0.3108296517780652], [0.6877141129844832, 0.3122858870155169], [0.6899900524354673, 0.3100099475645327], [0.6869198878799577, 0.3130801121200423], [0.8910209102091021, 0.1089790897908979], [0.39503644491422785, 0.6049635550857722], [1.0, 0.0]], [[0.49935849223554396, 0.500641507764456], [0.6909309288988885, 0.3090690711011114], [0.6899900524354673, 0.3100099475645327], [0.6918940854215279, 0.30810591457847214], [0.6933245431647987, 0.30667545683520125], [0.8933821584543675, 0.10661784154563249], [0.3977348139627483, 0.6022651860372517], [1.0, 0.0]], [[0.5018652186389422, 0.49813478136105777], [0.6876641745807234, 0.3123358254192766], [0.6869198878799577, 0.3130801121200423], [0.6933245431647987, 0.30667545683520125], [0.6879391891891892, 0.31206081081081083], [0.8921497860953153, 0.10785021390468477], [0.39730260689137586, 0.6026973931086241], [1.0, 0.0]], [[0.8275181842415934, 0.17248181575840665], [0.8913831706500085, 0.10861682934999148], [0.8910209102091021, 0.1089790897908979], [0.8933821584543675, 0.10661784154563249], [0.8921497860953153, 0.10785021390468477], [0.9634043948311156, 0.03659560516888434], [0.79138581057923, 0.20861418942077004], [1.0, 0.0]], [[0.752416, 0.247584], [0.3948327260682345, 0.6051672739317655], [0.39503644491422785, 0.6049635550857722], [0.3977348139627483, 0.6022651860372517], [0.39730260689137586, 0.6026973931086241], [0.79138581057923, 0.20861418942077004], [1.0, 0.0], [1.0, 0.0]], [[1.0, 0.0], [1.0, 0.0], [1.0, 0.0], [1.0, 0.0], [1.0, 0.0], [1.0, 0.0], [1.0, 0.0], [1.0, 0.0]]]}

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@@ -0,0 +1,101 @@
graph, input_nasbench201, output_nasbench201
nodes: tensor(0) tensor(3) tensor(1) tensor(4) tensor(2) tensor(1) tensor(1) tensor(6) tensor(5) tensor(5) tensor(5) tensor(5) /n edges: /ntensor(0) tensor(1) tensor(1) tensor(0) tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) /n tensor(1) tensor(0) tensor(0) tensor(1) tensor(0) tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) /n tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) /n tensor(0) tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) /n tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) /n tensor(0) tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) /n tensor(0) tensor(0) tensor(1) tensor(1) tensor(0) tensor(0) tensor(0) tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) /n tensor(0) tensor(0) tensor(0) tensor(0) tensor(1) tensor(1) tensor(1) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) /n tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) /n tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) /n tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) /n tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) tensor(0) /n, 0.0, 0.2488862962923356
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graph, input_nasbench201, output_nasbench201
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graph, input_nasbench201, output_nasbench201
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