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View Code? Open in Web Editor NEWAn official Molecule Transformer Drug Target Interaction (MT-DTI) model
License: MIT License
An official Molecule Transformer Drug Target Interaction (MT-DTI) model
License: MIT License
Thank you for your upload.
I finetuned v11 and v14, it went great. However, when I do the same thing for v1, v2, v3 and v4, I got different error messages as the followings:
$ python finetune_demo.py --fold 0 --model_version 1
WARNING:tensorflow:Estimator's model_fn (<bound method MbertPcnnModel.model_fn_v1 of <src.finetune.dti_model.MbertPcnnModel object at 0x7fc00f61c400>>) includes params argument, but params are not passed to Estimator.
INFO:tensorflow:Using config: {'_save_checkpoints_secs': None, '_keep_checkpoint_every_n_hours': 10000, '_service': None, '_cluster_spec': <tensorflow.python.training.server_lib.ClusterSpec object at 0x7fc00f61c470>, '_num_ps_replicas': 0, '_task_id': 0, '_cluster': None, '_num_worker_replicas': 1, '_save_checkpoints_steps': 150, '_global_id_in_cluster': 0, '_session_config': gpu_options {
per_process_gpu_memory_fraction: 0.9
allow_growth: true
}
, '_model_dir': '../../data/kiba/mbert_cnn_v1_lr0.0001_k12_k12_k12_fold0/', '_tf_random_seed': None, '_keep_checkpoint_max': 5, '_evaluation_master': '', '_master': '', '_device_fn': None, '_train_distribute': None, '_task_type': 'worker', '_is_chief': True, '_save_summary_steps': 100, '_tpu_config': TPUConfig(iterations_per_loop=150, num_shards=8, num_cores_per_replica=None, per_host_input_for_training=3, tpu_job_name=None, initial_infeed_sleep_secs=None), '_log_step_count_steps': None}
INFO:tensorflow:_TPUContext: eval_on_tpu True
WARNING:tensorflow:eval_on_tpu ignored because use_tpu is False.
INFO:tensorflow:Training for 153974 steps (1000.00 epochs in total). Current step 153974.
INFO:tensorflow:Finished training up to step 153974. Elapsed seconds 0.
INFO:tensorflow:************************** [kiba-V1-lr(0.0001)-f(12,12,12)step(153974/153974)] ***************************
INFO:tensorflow:************************** Final (sel_mse) Best @ [0] ***************************
INFO:tensorflow:********** [dev] mse: 10000.000000 ci 0.000000 **********
INFO:tensorflow:********** [tst] mse: 10000.000000 ci 0.000000 **********
INFO:tensorflow:********************************************************************
INFO:tensorflow:************************** [kiba-V1-lr(0.0001)-f(12,12,12)step(153974/153974)] ***************************
INFO:tensorflow:************************** Final(sel_ci) Best @ [0] ***************************
INFO:tensorflow:********** [dev] mse: 10000.000000 ci 0.000000 **********
INFO:tensorflow:********** [tst] mse: 10000.000000 ci 0.000000 **********
INFO:tensorflow:********************************************************************
$ python finetune_demo.py --fold 0 --model_version 2
WARNING:tensorflow:Estimator's model_fn (<bound method MbertPcnnModel.model_fn_v2 of <src.finetune.dti_model.MbertPcnnModel object at 0x7fd67286a400>>) includes params argument, but params are not passed to Estimator.
INFO:tensorflow:Using config: {'_is_chief': True, '_cluster_spec': <tensorflow.python.training.server_lib.ClusterSpec object at 0x7fd67286a470>, '_train_distribute': None, '_task_type': 'worker', '_cluster': None, '_keep_checkpoint_every_n_hours': 10000, '_tf_random_seed': None, '_evaluation_master': '', '_service': None, '_global_id_in_cluster': 0, '_model_dir': '../../data/kiba/mbert_cnn_v2_lr0.0001_k12_k12_k12_fold0/', '_master': '', '_save_summary_steps': 100, '_device_fn': None, '_save_checkpoints_steps': 150, '_keep_checkpoint_max': 5, '_num_ps_replicas': 0, '_save_checkpoints_secs': None, '_num_worker_replicas': 1, '_log_step_count_steps': None, '_tpu_config': TPUConfig(iterations_per_loop=150, num_shards=8, num_cores_per_replica=None, per_host_input_for_training=3, tpu_job_name=None, initial_infeed_sleep_secs=None), '_task_id': 0, '_session_config': gpu_options {
per_process_gpu_memory_fraction: 0.9
allow_growth: true
}
}
INFO:tensorflow:_TPUContext: eval_on_tpu True
WARNING:tensorflow:eval_on_tpu ignored because use_tpu is False.
INFO:tensorflow:Training for 153974 steps (1000.00 epochs in total). Current step 0.
INFO:tensorflow:Calling model_fn.
INFO:tensorflow:Running train on CPU
INFO:tensorflow:*********************************** MbertPcnnModel V2 ***********************************
Traceback (most recent call last):
File "finetune_demo.py", line 374, in
tf.app.run(main)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/platform/app.py", line 125, in run
_sys.exit(main(argv))
File "finetune_demo.py", line 337, in main
estimator.train(input_fn=input_fn_trn, max_steps=next_checkpoint)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 376, in train
loss = self._train_model(input_fn, hooks, saving_listeners)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 1145, in _train_model
return self._train_model_default(input_fn, hooks, saving_listeners)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 1170, in _train_model_default
features, labels, model_fn_lib.ModeKeys.TRAIN, self.config)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 2162, in _call_model_fn
features, labels, mode, config)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 1133, in _call_model_fn
model_fn_results = self._model_fn(features=features, **kwargs)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 2391, in _model_fn
features, labels, is_export_mode=is_export_mode)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 1244, in call_without_tpu
return self._call_model_fn(features, labels, is_export_mode=is_export_mode)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 1505, in _call_model_fn
estimator_spec = self._model_fn(features=features, **kwargs)
File "/mnt/HD/mt-dti/src/finetune/dti_model.py", line 826, in model_fn_v2
cnn_molecule = DeepConvolutionModelWithoutEmbedding(config_molecule, training, molecule_tokens)
File "/mnt/HD/mt-dti/src/finetune/dti_model.py", line 207, in init
kernel_size=config.kernel_size,
AttributeError: 'DeepConvolutionModelConfig' object has no attribute 'kernel_size'
$ python finetune_demo.py --fold 0 --model_version 3
WARNING:tensorflow:Estimator's model_fn (<bound method MbertPcnnModel.model_fn_v3 of <src.finetune.dti_model.MbertPcnnModel object at 0x7fe76421b400>>) includes params argument, but params are not passed to Estimator.
INFO:tensorflow:Using config: {'_evaluation_master': '', '_cluster': None, '_num_worker_replicas': 1, '_cluster_spec': <tensorflow.python.training.server_lib.ClusterSpec object at 0x7fe76421b470>, '_task_type': 'worker', '_task_id': 0, '_tpu_config': TPUConfig(iterations_per_loop=150, num_shards=8, num_cores_per_replica=None, per_host_input_for_training=3, tpu_job_name=None, initial_infeed_sleep_secs=None), '_service': None, '_save_checkpoints_steps': 150, '_keep_checkpoint_every_n_hours': 10000, '_session_config': gpu_options {
per_process_gpu_memory_fraction: 0.9
allow_growth: true
}
, '_global_id_in_cluster': 0, '_keep_checkpoint_max': 5, '_save_checkpoints_secs': None, '_device_fn': None, '_train_distribute': None, '_num_ps_replicas': 0, '_save_summary_steps': 100, '_model_dir': '../../data/kiba/mbert_cnn_v3_lr0.0001_k12_k12_k12_fold0/', '_is_chief': True, '_tf_random_seed': None, '_log_step_count_steps': None, '_master': ''}
INFO:tensorflow:_TPUContext: eval_on_tpu True
WARNING:tensorflow:eval_on_tpu ignored because use_tpu is False.
INFO:tensorflow:Training for 153974 steps (1000.00 epochs in total). Current step 0.
INFO:tensorflow:Calling model_fn.
INFO:tensorflow:Running train on CPU
INFO:tensorflow:*********************************** MbertPcnnModel V3 ***********************************
Traceback (most recent call last):
File "finetune_demo.py", line 374, in
tf.app.run(main)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/platform/app.py", line 125, in run
_sys.exit(main(argv))
File "finetune_demo.py", line 337, in main
estimator.train(input_fn=input_fn_trn, max_steps=next_checkpoint)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 376, in train
loss = self._train_model(input_fn, hooks, saving_listeners)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 1145, in _train_model
return self._train_model_default(input_fn, hooks, saving_listeners)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 1170, in _train_model_default
features, labels, model_fn_lib.ModeKeys.TRAIN, self.config)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 2162, in _call_model_fn
features, labels, mode, config)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 1133, in _call_model_fn
model_fn_results = self._model_fn(features=features, **kwargs)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 2391, in _model_fn
features, labels, is_export_mode=is_export_mode)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 1244, in call_without_tpu
return self._call_model_fn(features, labels, is_export_mode=is_export_mode)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 1505, in _call_model_fn
estimator_spec = self._model_fn(features=features, **kwargs)
File "/mnt/HD/mt-dti/src/finetune/dti_model.py", line 1031, in model_fn_v3
scaffold_fn=scaffold_fn)
TypeError: new() got an unexpected keyword argument 'training_hooks'
$ python finetune_demo.py --fold 0 --model_version 4
WARNING:tensorflow:Estimator's model_fn (<bound method MbertPcnnModel.model_fn_v4 of <src.finetune.dti_model.MbertPcnnModel object at 0x7f4934566400>>) includes params argument, but params are not passed to Estimator.
INFO:tensorflow:Using config: {'_save_summary_steps': 100, '_evaluation_master': '', '_master': '', '_is_chief': True, '_tpu_config': TPUConfig(iterations_per_loop=150, num_shards=8, num_cores_per_replica=None, per_host_input_for_training=3, tpu_job_name=None, initial_infeed_sleep_secs=None), '_task_id': 0, '_keep_checkpoint_every_n_hours': 10000, '_model_dir': '../../data/kiba/mbert_cnn_v4_lr0.0001_k12_k12_k12_fold0/', '_save_checkpoints_secs': None, '_save_checkpoints_steps': 150, '_service': None, '_session_config': gpu_options {
per_process_gpu_memory_fraction: 0.9
allow_growth: true
}
, '_log_step_count_steps': None, '_keep_checkpoint_max': 5, '_cluster_spec': <tensorflow.python.training.server_lib.ClusterSpec object at 0x7f4934566470>, '_cluster': None, '_tf_random_seed': None, '_num_worker_replicas': 1, '_global_id_in_cluster': 0, '_device_fn': None, '_train_distribute': None, '_task_type': 'worker', '_num_ps_replicas': 0}
INFO:tensorflow:_TPUContext: eval_on_tpu True
WARNING:tensorflow:eval_on_tpu ignored because use_tpu is False.
INFO:tensorflow:Training for 153974 steps (1000.00 epochs in total). Current step 0.
INFO:tensorflow:Calling model_fn.
INFO:tensorflow:Running train on CPU
INFO:tensorflow:*********************************** MbertPcnnModel V4 ***********************************
Traceback (most recent call last):
File "finetune_demo.py", line 374, in
tf.app.run(main)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/platform/app.py", line 125, in run
_sys.exit(main(argv))
File "finetune_demo.py", line 337, in main
estimator.train(input_fn=input_fn_trn, max_steps=next_checkpoint)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 376, in train
loss = self._train_model(input_fn, hooks, saving_listeners)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 1145, in _train_model
return self._train_model_default(input_fn, hooks, saving_listeners)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 1170, in _train_model_default
features, labels, model_fn_lib.ModeKeys.TRAIN, self.config)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 2162, in _call_model_fn
features, labels, mode, config)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/python/estimator/estimator.py", line 1133, in _call_model_fn
model_fn_results = self._model_fn(features=features, **kwargs)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 2391, in _model_fn
features, labels, is_export_mode=is_export_mode)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 1244, in call_without_tpu
return self._call_model_fn(features, labels, is_export_mode=is_export_mode)
File "/home/pharma1/venv_silico/lib/python3.5/site-packages/tensorflow/contrib/tpu/python/tpu/tpu_estimator.py", line 1505, in _call_model_fn
estimator_spec = self._model_fn(features=features, **kwargs)
File "/mnt/HD/mt-dti/src/finetune/dti_model.py", line 1144, in model_fn_v4
loss, self.learning_rate, self.num_train_steps, self.num_warmup_steps, self.use_tpu)
File "/mnt/HD/mt-dti/src/bert/optimization.py", line 66, in create_optimizer
grads = tf.gradients(loss, tvars)
NameError: name 'tvars' is not defined
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