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from functools import partial from typing import List import time import torch import unittest from apex.transformer._ucc_util import HAS_UCC from apex.transformer import parallel_state from apex.transformer.enums import ModelType from apex.transformer.tensor_parallel import model_parallel_cuda_manual_seed from apex...
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/test_gpt_minimal.py
import torch from torch.testing._internal import common_utils from torch.utils.data import Dataset from torch.utils.data import DataLoader from apex.transformer.pipeline_parallel.utils import _split_batch_into_microbatch as split_batch_into_microbatch class MyIterableDataset(Dataset): def __init__(self, start, e...
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/test_batch_sampler.py
import logging import unittest import typing import torch import torch.nn as nn from torch.testing._internal import common_utils from apex.transformer import parallel_state from apex.transformer.tensor_parallel import layers from apex.transformer.testing.commons import set_random_seed from apex.transformer.testing.di...
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/test_layers.py
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/__init__.py
import logging from typing import List, Optional from torch.testing._internal import common_utils logging.getLogger("torch").setLevel(logging.WARNING) from apex.transformer import parallel_state from apex.transformer.pipeline_parallel.utils import ( _reconfigure_microbatch_calculator, get_micro_batch_size, ...
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/test_microbatches.py
import logging import torch.testing from torch.testing._internal import common_utils logging.getLogger("torch").setLevel(logging.WARNING) from apex.transformer import parallel_state from apex.transformer.tensor_parallel import data as data_utils from apex.transformer.testing.distributed_test_base import NcclDistribu...
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/test_data.py
import torch import unittest from apex.transformer.testing import global_vars from apex.transformer.testing.standalone_bert import bert_model_provider from apex.transformer.pipeline_parallel.schedules.common import ( _get_params_for_weight_decay_optimization, build_model ) from apex.transformer.pipeline_parallel.sc...
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/test_bert_minimal.py
import logging import torch from torch.testing._internal import common_utils logging.getLogger("torch").setLevel(logging.WARNING) from apex.transformer import parallel_state from apex.transformer.tensor_parallel import utils from apex.transformer.testing.distributed_test_base import NcclDistributedTestBase logging....
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/test_transformer_utils.py
import logging import os from torch.testing._internal import common_utils logging.getLogger("torch").setLevel(logging.WARNING) from apex.transformer import parallel_state from apex.transformer.testing.distributed_test_base import NcclDistributedTestBase from apex.transformer.testing.distributed_test_base import UccD...
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/test_parallel_state.py
import contextlib import logging import itertools import os from datetime import datetime from packaging.version import parse, Version import re from typing import Optional, Tuple, List import unittest import torch from torch.testing._internal import common_utils from apex._autocast_utils import _get_autocast_dtypes ...
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/test_pipeline_parallel_fwd_bwd.py
import logging import torch from torch.testing._internal import common_utils from apex.transformer import parallel_state from apex.transformer.tensor_parallel import mappings from apex.transformer.testing.distributed_test_base import NcclDistributedTestBase from apex.transformer.testing.distributed_test_base import U...
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/test_mapping.py
import logging import torch from torch.testing._internal import common_utils logging.getLogger("torch").setLevel(logging.WARNING) from apex.transformer import parallel_state from apex.transformer import tensor_parallel from apex.transformer.testing.distributed_test_base import NcclDistributedTestBase from apex.trans...
GeneSplice-main
GeneSplice/apex/tests/L0/run_transformer/test_random.py
import unittest import functools as ft import itertools as it from apex import amp from apex.amp import _amp_state import torch from torch import nn import torch.nn.functional as F from torch.nn import Parameter from utils import common_init, HALF, FLOAT,\ ALWAYS_HALF, ALWAYS_FLOAT, MATCH_INPUT class MyModel(to...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_multiple_models_optimizers_losses.py
import unittest import functools as ft import itertools as it from apex import amp import torch from torch import nn import torch.nn.functional as F from utils import common_init, HALF, FLOAT,\ ALWAYS_HALF, ALWAYS_FLOAT, MATCH_INPUT try: import amp_C from amp_C import multi_tensor_l2norm from apex.multi_t...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_multi_tensor_l2norm.py
import unittest import functools as ft import itertools as it from apex import amp from apex.amp import _amp_state import torch from torch import nn import torch.nn.functional as F from torch.nn import Parameter from utils import common_init, HALF, FLOAT,\ ALWAYS_HALF, ALWAYS_FLOAT, MATCH_INPUT try: import a...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_fused_sgd.py
import unittest import functools as ft import itertools as it from apex import amp from apex.amp import _amp_state import torch from torch import nn import torch.nn.functional as F from torch.nn import Parameter from utils import common_init, HALF, FLOAT,\ ALWAYS_HALF, ALWAYS_FLOAT, MATCH_INPUT class MyModel(to...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_add_param_group.py
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/__init__.py
import unittest import itertools as it from apex import amp import torch from torch import nn import torch.nn.functional as F from utils import common_init, HALF, FLOAT, DTYPES class TestPromotion(unittest.TestCase): def setUp(self): self.handle = amp.init(enabled=True) common_init(self) de...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_promotion.py
import unittest import functools as ft import itertools as it from apex import amp import torch from torch import nn import torch.nn.functional as F from math import floor from utils import common_init, HALF, FLOAT,\ ALWAYS_HALF, ALWAYS_FLOAT, MATCH_INPUT try: import amp_C from amp_C import multi_tensor_axp...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_multi_tensor_axpby.py
import torch HALF = 'torch.cuda.HalfTensor' FLOAT = 'torch.cuda.FloatTensor' DTYPES = [torch.half, torch.float] ALWAYS_HALF = {torch.float: HALF, torch.half: HALF} ALWAYS_FLOAT = {torch.float: FLOAT, torch.half: FLOAT} MATCH_INPUT = {torch.float: FLOAT, torch.half: HALF}...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/utils.py
import unittest from apex import amp import random import torch from torch import nn from utils import common_init, HALF class TestRnnCells(unittest.TestCase): def setUp(self): self.handle = amp.init(enabled=True) common_init(self) def tearDown(self): self.handle._deactivate() d...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_rnn.py
import unittest import functools as ft import itertools as it from apex import amp import torch from torch import nn import torch.nn.functional as F from utils import common_init, HALF, FLOAT,\ ALWAYS_HALF, ALWAYS_FLOAT, MATCH_INPUT try: import amp_C from amp_C import multi_tensor_scale from apex.multi_t...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_multi_tensor_scale.py
import unittest import torch import torch.nn as nn import torch.nn.functional as F import torch.optim as optim from apex import amp from utils import common_init, FLOAT class MyModel(torch.nn.Module): def __init__(self): super(MyModel, self).__init__() self.conv1 = nn.Conv2d(3, 6, 3, 1, 1) ...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_checkpointing.py
import unittest import functools as ft import itertools as it from apex import amp from apex.amp import _amp_state import torch from torch import nn import torch.nn.functional as F from utils import common_init, HALF, FLOAT,\ ALWAYS_HALF, ALWAYS_FLOAT, MATCH_INPUT def get_reference_grad(i, w, ops): # Creati...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_cache.py
import unittest import torch from torch import nn from torch.nn import Parameter from apex import amp from apex.parallel.LARC import LARC from utils import common_init class MyModel(torch.nn.Module): def __init__(self, unique): super(MyModel, self).__init__() self.weight0 = Parameter( ...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_larc.py
import unittest import functools as ft import itertools as it from apex import amp import torch from torch import nn import torch.nn.functional as F from utils import common_init, HALF, FLOAT,\ ALWAYS_HALF, ALWAYS_FLOAT, MATCH_INPUT def run_layer_test(test_case, fns, expected, input_shape, test_backward=True): ...
GeneSplice-main
GeneSplice/apex/tests/L0/run_amp/test_basic_casts.py
import unittest import torch import torch.nn as nn from apex.fp16_utils import FP16Model class DummyBlock(nn.Module): def __init__(self): super(DummyBlock, self).__init__() self.conv = nn.Conv2d(10, 10, 2) self.bn = nn.BatchNorm2d(10, affine=True) def forward(self, x): retu...
GeneSplice-main
GeneSplice/apex/tests/L0/run_fp16util/test_fp16util.py
GeneSplice-main
GeneSplice/apex/tests/L0/run_fp16util/__init__.py
import unittest import torch import apex from apex.transformer.testing.distributed_test_base import NcclDistributedTestBase def init_model_and_optimizer(): model = torch.nn.Linear(1, 1, bias=False).cuda() optimizer = torch.optim.SGD(model.parameters(), 1.0) return model, optimizer @unittest.skipUnless...
GeneSplice-main
GeneSplice/apex/tests/L0/run_deprecated/test_deprecated_warning.py
"""Tests for c++ MLP""" from itertools import product from time import time import torch from torch import nn from torch.testing._internal import common_utils from torch.testing._internal.common_device_type import instantiate_device_type_tests from torch.testing._internal.common_device_type import onlyCUDA from apex....
GeneSplice-main
GeneSplice/apex/tests/L0/run_mlp/test_mlp.py
import os import logging import itertools from typing import Optional, Tuple, List import unittest import torch from torch.testing._internal import common_utils from torch.testing._internal import common_cuda from torch.testing._internal import common_distributed from apex._autocast_utils import _get_autocast_dtypes ...
GeneSplice-main
GeneSplice/apex/tests/L1/transformer/pipeline_parallel_fwd_bwd_ucc_async.py
import argparse import os import shutil import time import torch import torch.nn as nn import torch.nn.parallel import torch.backends.cudnn as cudnn import torch.distributed as dist import torch.optim import torch.utils.data import torch.utils.data.distributed import torchvision.transforms as transforms import torchvi...
GeneSplice-main
GeneSplice/apex/tests/L1/common/main_amp.py
import argparse import torch parser = argparse.ArgumentParser(description='Compare') parser.add_argument('--opt-level', type=str) parser.add_argument('--keep-batchnorm-fp32', type=str, default=None) parser.add_argument('--loss-scale', type=str, default=None) parser.add_argument('--fused-adam', action='store_true') par...
GeneSplice-main
GeneSplice/apex/tests/L1/common/compare.py
#!/usr/bin/env python3 # -*- coding: utf-8 -*- # # PyTorch documentation build configuration file, created by # sphinx-quickstart on Fri Dec 23 13:31:47 2016. # # This file is execfile()d with the current directory set to its # containing dir. # # Note that not all possible configuration values are present in this # au...
GeneSplice-main
GeneSplice/apex/docs/source/conf.py
from __future__ import print_function import argparse import os import random import torch import torch.nn as nn import torch.nn.parallel import torch.backends.cudnn as cudnn import torch.optim as optim import torch.utils.data import torchvision.datasets as dset import torchvision.transforms as transforms import torchv...
GeneSplice-main
GeneSplice/apex/examples/dcgan/main_amp.py
import torch import argparse import os from apex import amp # FOR DISTRIBUTED: (can also use torch.nn.parallel.DistributedDataParallel instead) from apex.parallel import DistributedDataParallel parser = argparse.ArgumentParser() # FOR DISTRIBUTED: Parse for the local_rank argument, which will be supplied # automatica...
GeneSplice-main
GeneSplice/apex/examples/simple/distributed/distributed_data_parallel.py
import argparse import os import shutil import time import torch import torch.nn as nn import torch.nn.parallel import torch.backends.cudnn as cudnn import torch.distributed as dist import torch.optim import torch.utils.data import torch.utils.data.distributed import torchvision.transforms as transforms import torchvi...
GeneSplice-main
GeneSplice/apex/examples/imagenet/main_amp.py
import logging import math from typing import Callable, Optional, Tuple import torch from torch.optim.optimizer import Optimizer log = logging.getLogger(__name__) class DecoupledLionW(Optimizer): """ DecoupledLionW is an optimizer designed to improve training performance and convergence for deep learning ...
DecoupledLionW-main
lion.py
from setuptools import setup, find_packages setup( name = 'decoupledLionW', packages = find_packages(exclude=[]), version = '0.1.2', license='MIT', description = 'Lion Optimizer - Pytorch', author = 'Kye Gomez', author_email = 'kye@apac.ai', long_description_content_type = 'text/markdown', url = 'htt...
DecoupledLionW-main
setup.py
OpenBioMed-main
open_biomed/__init__.py
OpenBioMed-main
open_biomed/tasks/__init__.py
import logging logger = logging.getLogger(__name__) import os import sys sys.path.append(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) import argparse import json import math from tqdm import tqdm import torch from torch.autograd import Variable from torch.utils.data import DataLoader...
OpenBioMed-main
open_biomed/tasks/multi_modal_task/mtr.py
import logging logger = logging.getLogger(__name__) import os os.environ["TOKENIZERS_PARALLELISM"] = "false" import sys sys.path.append(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) import argparse import json from tqdm import tqdm import numpy as np import torch from torch.utils.data...
OpenBioMed-main
open_biomed/tasks/multi_modal_task/text2smigen.py
import logging logger = logging.getLogger(__name__) import os os.environ["TOKENIZERS_PARALLELISM"] = "false" import sys sys.path.append(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) import argparse import json from tqdm import tqdm import numpy as np import torch from torch.utils.data...
OpenBioMed-main
open_biomed/tasks/multi_modal_task/molqa.py
""" import logging logger = logging.getLogger(__name__) import os import sys sys.path.append(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) import argparse import json import math import numpy as np import pickle from rdkit import Chem from rdkit.Chem import Draw, Descriptors import t...
OpenBioMed-main
open_biomed/tasks/multi_modal_task/moledit.py
import logging logger = logging.getLogger(__name__) import os os.environ["TOKENIZERS_PARALLELISM"] = "false" import sys sys.path.append(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) import argparse import json from tqdm import tqdm import numpy as np import torch import torch.nn as nn...
OpenBioMed-main
open_biomed/tasks/multi_modal_task/molcap.py
import logging logger = logging.getLogger(__name__) import os os.environ["TOKENIZERS_PARALLELISM"] = "false" import sys sys.path.append(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) import random import argparse import json import numpy as np from tqdm import tqdm import torch import ...
OpenBioMed-main
open_biomed/tasks/prot_task/ppi.py
import logging logger = logging.getLogger(__name__) import os import sys sys.path.append(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) import argparse import json from tqdm import tqdm import numpy as np import torch import torch.nn as nn import torch.nn.functional as F import torch.d...
OpenBioMed-main
open_biomed/tasks/cell_task/ctc.py
import logging logger = logging.getLogger(__name__) import os import sys sys.path.append(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) import argparse import copy import math import numpy as np import json from tqdm import tqdm import torch import torch.nn as nn import torch.nn.functi...
OpenBioMed-main
open_biomed/tasks/mol_task/drp.py
import logging logger = logging.getLogger(__name__) import os import sys sys.path.append(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) import random import argparse import json import numpy as np from tqdm import tqdm import torch import torch.nn as nn import torch.nn.functional as F ...
OpenBioMed-main
open_biomed/tasks/mol_task/dti.py
import logging logger = logging.getLogger(__name__) import os import sys sys.path.append(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) import argparse import json from tqdm import tqdm import random import numpy as np import torch import torch.nn as nn import torch.nn.functional as F ...
OpenBioMed-main
open_biomed/tasks/mol_task/dp.py
OpenBioMed-main
open_biomed/tasks/mol_task/__init__.py
import logging logger = logging.getLogger(__name__) from abc import ABC, abstractmethod import os import csv import torch from torch.utils.data import Dataset from feature.mol_featurizer import MolMultiModalFeaturizer from feature.text_featurizer import TextTransformerTokFeaturizer from utils.mol_utils import valid...
OpenBioMed-main
open_biomed/datasets/molcap_dataset.py
from abc import ABC, abstractmethod import logging logger = logging.getLogger(__name__) import copy import numpy as np import json import os.path as osp from tqdm import tqdm import torch from torch.utils.data import Dataset from torch_geometric.data import Data from feature.protein_featurizer import SUPPORTED_PROTE...
OpenBioMed-main
open_biomed/datasets/ppi_dataset.py
import logging logger = logging.getLogger(__name__) from abc import ABC, abstractmethod import os import csv import json import torch from torch.utils.data import Dataset from feature.mol_featurizer import SUPPORTED_MOL_FEATURIZER from feature.text_featurizer import SUPPORTED_TEXT_FEATURIZER from utils.mol_utils im...
OpenBioMed-main
open_biomed/datasets/molqa_dataset.py
OpenBioMed-main
open_biomed/datasets/__init__.py
""" Dataset for Molecule-Text Retrieval """ from abc import ABC, abstractmethod import logging logger = logging.getLogger(__name__) import os import os.path as osp import copy import random import rdkit.Chem as Chem from rdkit import RDLogger RDLogger.DisableLog("rdApp.*") import numpy as np import torch from torch.u...
OpenBioMed-main
open_biomed/datasets/mtr_dataset.py
from abc import ABC, abstractmethod import logging logger = logging.getLogger(__name__) import os import copy import scanpy import numpy as np from sklearn.model_selection import StratifiedShuffleSplit import torch from torch.utils.data import Dataset from feature.cell_featurizer import SUPPORTED_CELL_FEATURIZER cl...
OpenBioMed-main
open_biomed/datasets/ctc_dataset.py
from abc import ABC, abstractmethod import torch from torch.utils.data import Dataset from feature.text_featurizer import SUPPORTED_TEXT_FEATURIZER class Text2MolGenDataset(Dataset, ABC): def __init__(self, path, config): super(Text2MolGenDataset, self).__init__() self.path = path self.co...
OpenBioMed-main
open_biomed/datasets/text2mol_dataset.py
from abc import ABC, abstractmethod import logging logger = logging.getLogger(__name__) import copy import pickle import json import random import numpy as np import pandas as pd import os.path as osp import torch from torch.utils.data import Dataset from torch_geometric.data import Batch from feature.mol_featurizer...
OpenBioMed-main
open_biomed/datasets/drp_dataset.py
from abc import ABC, abstractmethod import logging logger = logging.getLogger(__name__) import copy from enum import Enum import numpy as np import pandas as pd import os from rdkit import Chem import os import sys import torch from torch.utils.data import Dataset from rdkit.Chem import AllChem, Descriptors from fea...
OpenBioMed-main
open_biomed/datasets/dp_dataset.py
from abc import ABC, abstractmethod import logging logger = logging.getLogger(__name__) import copy import numpy as np import pandas as pd import pickle import os import json from tqdm import tqdm from collections import OrderedDict import torch from torch.utils.data import Dataset from feature.mol_featurizer import...
OpenBioMed-main
open_biomed/datasets/dti_dataset.py
import numpy as np import sklearn.metrics as metrics def roc_auc(y_true, y_pred): fpr, tpr, _ = metrics.roc_curve(y_true, y_pred) roc_auc = metrics.auc(fpr, tpr) return roc_auc def pr_auc(y_true, y_pred): precision, recall, _ = metrics.precision_recall_curve(y_true, y_pred) pr_auc = metrics.auc(re...
OpenBioMed-main
open_biomed/utils/metrics.py
import logging logger = logging.getLogger(__name__) import math import numpy as np from rdkit import Chem from rdkit.Chem.Scaffolds.MurckoScaffold import MurckoScaffoldSmiles import json import collections from utils.cluster import cluster_with_sim_matrix, merge_cluster from utils.prot_utils import get_normalized_ctd...
OpenBioMed-main
open_biomed/utils/split_utils.py
import numpy as np from tqdm import tqdm def to_clu_sparse(data): s = "%d %d %d" % (data.shape[0], data.shape[1], np.sum(data)) s_row = [""] * data.shape[0] non_zero_row, non_zero_col = np.where(data > 0) for i in tqdm(range(len(non_zero_row))): s_row[non_zero_row[i]] += " %d %f" % (non_zero_co...
OpenBioMed-main
open_biomed/utils/matrix_utils.py
import math import torch from torch.optim.lr_scheduler import _LRScheduler class CosineAnnealingWarmupRestarts(_LRScheduler): """ optimizer (Optimizer): Wrapped optimizer. first_cycle_steps (int): First cycle step size. cycle_mult(float): Cycle steps magnification. Default: -1. max...
OpenBioMed-main
open_biomed/utils/schedulars.py
#import os #import sys #sys.path.append(os.path.dirname(__file__)) import os import numpy as np import random import torch import datetime from utils.distributed_utils import * from utils.metrics import * from utils.mol_utils import * from utils.cell_utils import * from utils.kg_utils import * from utils.matrix_utils...
OpenBioMed-main
open_biomed/utils/__init__.py
import math import torch from torch.optim import Optimizer from torch.optim.optimizer import required from torch.nn.utils import clip_grad_norm_ def warmup_cosine(x, warmup=0.002): if x < warmup: return x/warmup return 0.5 * (1.0 + torch.cos(math.pi * x)) def warmup_constant(x, warmup=0.002): if ...
OpenBioMed-main
open_biomed/utils/optimizers.py
from feature.mol_featurizer import SUPPORTED_MOL_FEATURIZER, MolMultiModalFeaturizer from feature.protein_featurizer import SUPPORTED_PROTEIN_FEATURIZER, ProteinMultiModalFeaturizer from feature.cell_featurizer import SUPPORTED_CELL_FEATURIZER from feature.text_featurizer import SUPPORTED_TEXT_FEATURIZER from utils.col...
OpenBioMed-main
open_biomed/utils/data_utils.py
import logging logger = logging.getLogger(__name__) from abc import ABC, abstractmethod import os import json import pandas as pd import numpy as np import pickle from tqdm import tqdm import random import torch from rdkit import Chem from utils.cell_utils import load_hugo2ncbi class KG(object): def __init__(s...
OpenBioMed-main
open_biomed/utils/kg_utils.py
import logging logger = logging.getLogger(__name__) from abc import ABC, abstractmethod import numpy as np def load_hugo2ncbi(): ncbi2hugo = {} hugo2ncbi = {} try: with open("../assets/drp/enterez_NCBI_to_hugo_gene_symbol_march_2019.txt", "r") as f: for line in f.readlines(): ...
OpenBioMed-main
open_biomed/utils/cell_utils.py
import logging logger = logging.getLogger(__name__) import numpy as np class UFS(object): def __init__(self, n): self.fa = list(range(n)) def merge(self, x, y): self.fa[x] = self.find(y) def find(self, x): self.fa[x] = self.find(self.fa[x]) if self.fa[x] != x else x re...
OpenBioMed-main
open_biomed/utils/cluster.py
import os import torch import torch.distributed as dist def is_dist_avail_and_initialized(): if not dist.is_available(): return False if not dist.is_initialized(): return False return True def is_main_process(): return get_rank() == 0 def get_rank(): if not is_dist_avail_and_init...
OpenBioMed-main
open_biomed/utils/distributed_utils.py
import numpy as np import math def get_normalized_ctd(proteins): from PyBioMed.PyProtein import CTD ctds = [] for prot in proteins: ctds.append(np.array(list(CTD.CalculateCTD(prot).values()))) ctds = np.array(ctds) for i in range(ctds.shape[1]): mean = np.mean(ctds[:, i]) va...
OpenBioMed-main
open_biomed/utils/prot_utils.py
from abc import ABC, abstractmethod import torch from torch_geometric.data import Data, Batch from transformers import BatchEncoding, DataCollatorWithPadding, BertTokenizer, T5Tokenizer, GPT2Tokenizer, EsmTokenizer from utils.mol_utils import SmilesTokenizer name2tokenizer = { "bert": BertTokenizer, "t5": T5T...
OpenBioMed-main
open_biomed/utils/collators.py
import os import sys sys.path.append(os.path.dirname(os.path.dirname(os.path.abspath(__file__)))) import torch import logging logger = logging.getLogger(__name__) import re from utils.data_utils import DataProcessorFast from utils.mol_utils import valid_smiles from utils.collators import ToDevice class Conversatio...
OpenBioMed-main
open_biomed/utils/chat_utils.py
import logging logger = logging.getLogger(__name__) import argparse import csv import collections import json import numpy as np import os import pickle import re from typing import List, Optional import rdkit.Chem as Chem from rdkit.Chem import MolStandardize from rdkit import RDLogger RDLogger.DisableLog("rdApp.*")...
OpenBioMed-main
open_biomed/utils/mol_utils.py
import torch.nn as nn activation = { "sigmoid": nn.Sigmoid(), "softplus": nn.Softplus(), "relu": nn.ReLU(), "gelu": nn.GELU(), "tanh": nn.Tanh(), } class MLP(nn.Module): def __init__(self, config, input_dim, output_dim): super(MLP, self).__init__() self.model = nn.Sequential() ...
OpenBioMed-main
open_biomed/models/predictor.py
from abc import ABC, abstractmethod import torch.nn as nn class MolEncoder(nn.Module, ABC): def __init__(self): super(MolEncoder, self).__init__() @abstractmethod def encode_mol(self, mol): raise NotImplementedError class ProteinEncoder(nn.Module, ABC): def __init__(self): sup...
OpenBioMed-main
open_biomed/models/base_models.py
from models.molecule import * from models.protein import * from models.cell import * from models.knowledge import * from models.text import * from models.multimodal import * SUPPORTED_MOL_ENCODER = { "cnn": MolCNN, "tgsa": GINTGSA, "graphcl": GraphCL, "graphmvp": GraphMVP, "molclr": MolCLR, "mg...
OpenBioMed-main
open_biomed/models/__init__.py
from typing import OrderedDict import torch import torch.nn as nn import torch.nn.functional as F from models.base_models import ProteinEncoder class Conv1dReLU(nn.Module): ''' kernel_size=3, stride=1, padding=1 kernel_size=5, stride=1, padding=2 kernel_size=7, stride=1, padding=3 ''' def __i...
OpenBioMed-main
open_biomed/models/protein/mcnn.py
from models.protein.cnn import ProtCNN, CNNGRU, CNNPIPR from models.protein.mcnn import MCNN from models.protein.prottrans import ProtTrans
OpenBioMed-main
open_biomed/models/protein/__init__.py
import math import torch import torch.nn as nn import torch.nn.functional as F from torch.autograd import Variable from models.base_models import ProteinEncoder class ProtCNN(ProteinEncoder): def __init__(self, config): super(ProtCNN, self).__init__() self.output_dim = config["output_dim"] ...
OpenBioMed-main
open_biomed/models/protein/cnn.py
import torch import torch.nn as nn from transformers import AutoModel from models.base_models import ProteinEncoder class ProtTrans(ProteinEncoder): def __init__(self, config): super(ProtTrans, self).__init__() self.max_length = config["max_length"] self.output_dim = config["output_dim"] ...
OpenBioMed-main
open_biomed/models/protein/prottrans.py
import logging logger = logging.getLogger(__name__) import json import torch import torch.nn as nn from torch_geometric.data import Batch from transformers.modeling_outputs import BaseModelOutput from models import SUPPORTED_MOL_ENCODER, SUPPORTED_TEXT_ENCODER, SUPPORTED_TEXT_DECODER from models.multimodal import KV...
OpenBioMed-main
open_biomed/models/task_model/molqa_model.py
import json import torch import torch.nn as nn from models import SUPPORTED_MOL_ENCODER, SUPPORTED_TEXT_ENCODER class MTRModel(nn.Module): def __init__(self, config): super(MTRModel, self).__init__() mol_config = json.load(open(config["structure"]["config_path"], "r")) text_config = json....
OpenBioMed-main
open_biomed/models/task_model/mtr_model.py
import torch import torch.nn as nn from models import SUPPORTED_CELL_ENCODER class CTCModel(nn.Module): def __init__(self, config, num_labels): super(CTCModel, self).__init__() self.encoder_name = config["structure"]["name"] self.encoder = SUPPORTED_CELL_ENCODER[config["structure"]["name"]...
OpenBioMed-main
open_biomed/models/task_model/ctc_model.py
import torch import torch.nn as nn from transformers.modeling_outputs import BaseModelOutput from models.multimodal.molt5 import MolT5 from models import SUPPORTED_MOL_ENCODER from utils.mol_utils import convert_pyg_batch class MolCapModel(nn.Module): def __init__(self, config): super(MolCapModel, self)...
OpenBioMed-main
open_biomed/models/task_model/molcap_model.py
import torch import torch.nn as nn from models.molecule.gin_tgsa import GINTGSA from models.cell import CellGAT from models.cell import SUPPORTED_CELL_ENCODER class ConvPooler(nn.Module): def __init__(self, dim, full_seq_len): super().__init__() self.full_seq_len = full_seq_len self.pad_gen...
OpenBioMed-main
open_biomed/models/task_model/drp_model.py
import json import torch import torch.nn as nn from transformers.modeling_outputs import BaseModelOutput from models import SUPPORTED_TEXT_ENCODER from models.multimodal.molt5 import MolT5 class Text2SMILESModel(nn.Module): def __init__(self, config): super(Text2SMILESModel, self).__init__() self...
OpenBioMed-main
open_biomed/models/task_model/text2smi_model.py
import logging logger = logging.getLogger(__name__) import torch import torch.nn as nn import json from transformers import AutoModel from models import SUPPORTED_MOL_ENCODER, SUPPORTED_PROTEIN_ENCODER from models.predictor import MLP class DTIModel(nn.Module): def __init__(self, config, pred_dim): super...
OpenBioMed-main
open_biomed/models/task_model/dti_model.py
import torch import torch.nn as nn import json from transformers import AutoModel from models import SUPPORTED_MOL_ENCODER from models.multimodal.molfm.molfm import MolFM activation = { "sigmoid": nn.Sigmoid(), "softplus": nn.Softplus(), "relu": nn.ReLU(), "gelu": nn.GELU(), "tanh": nn.Tanh(), } ...
OpenBioMed-main
open_biomed/models/task_model/dp_model.py
import json import torch import torch.nn as nn from models import SUPPORTED_PROTEIN_ENCODER, SUPPORTED_KNOWLEDGE_ENCODER from models.predictor import MLP class PPISeqModel(nn.Module): def __init__(self, config, num_classes): super(PPISeqModel, self).__init__() protein_encoder_config = json.load(o...
OpenBioMed-main
open_biomed/models/task_model/ppi_model.py
import torch import torch.nn as nn class DeepCDR(torch.nn.Module): def __init__(self, input_dim, output_dim=100, **kwargs): super().__init__() self.linear1 = nn.Linear(input_dim, 256) self.dropout = nn.Dropout(0.1) self.norm = nn.BatchNorm1d(256) self.linear2 = nn.Linear(256...
OpenBioMed-main
open_biomed/models/cell/deepcdr.py
import math import numpy as np import torch import torch.nn.functional as F from torch import nn from torch.cuda.amp import autocast from torch.autograd.function import Function from torch.utils.checkpoint import get_device_states, set_device_states from einops import rearrange, repeat from operator import itemgetter ...
OpenBioMed-main
open_biomed/models/cell/performer.py
from models.cell.gat import CellGAT from models.cell.performer import PerformerLM from models.cell.performer_celllm import PerformerLM_CellLM from models.cell.deepcdr import DeepCDR SUPPORTED_CELL_ENCODER = { "scbert": PerformerLM, "celllm": PerformerLM_CellLM, "gat": CellGAT, "deepcdr": DeepCDR }
OpenBioMed-main
open_biomed/models/cell/__init__.py
import math import numpy as np import torch import torch.nn.functional as F from torch import nn from torch.cuda.amp import autocast from torch.autograd.function import Function from torch.utils.checkpoint import get_device_states, set_device_states from einops import rearrange, repeat from operator import itemgetter ...
OpenBioMed-main
open_biomed/models/cell/performer_celllm.py
import torch import torch.nn as nn import torch.nn.functional as F import numpy as np from torch_geometric.nn import GATConv, max_pool class CellGAT(torch.nn.Module): def __init__(self, num_feature, layer_cell, dim_cell, cluster_predefine): super().__init__() self.num_feature = num_feature ...
OpenBioMed-main
open_biomed/models/cell/gat.py
from models.multimodal.bert import MolBERT from models.multimodal.biomedgpt import BioMedGPTCLIP, BioMedGPTV from models.multimodal.kv_plm import KVPLM from models.multimodal.momu import MoMu from models.multimodal.molfm.molfm import MolFM from models.multimodal.molfm.drugfm import DrugFM from models.multimodal.molt5 i...
OpenBioMed-main
open_biomed/models/multimodal/__init__.py
import torch import torch.nn as nn from transformers import T5Tokenizer, T5ForConditionalGeneration from models.base_models import MolEncoder, TextEncoder class MolT5(MolEncoder, TextEncoder): def __init__(self, config): super(MolT5, self).__init__() self.main_model = T5ForConditionalGeneration.fr...
OpenBioMed-main
open_biomed/models/multimodal/molt5.py