Training not starting

[vjugor1]

Hello!

Thank you for sharing the implementation. Unfortunately, I ran into a problem while I was following QM9 guide from README.md

Steps taken:

git clone https://github.com/google-research/spherical-cnn.git
cd spherical-cnn
# Create a docker container, download and install dependencies.
docker build -f dockerfile-qm9 -t spherical_cnn_qm9 .
# Start training.
docker run spherical_cnn_qm9 \
    --workdir=/tmp/training_logs \
    --config=spherical_cnn/spherical_mnist/configs/default \
    --config.per_device_batch_size=2

Result obtained (error log)

2024-05-31 14:01:22.865302: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT
I0531 14:01:40.676771 140518412662592 xla_bridge.py:622] Unable to initialize backend 'cuda': FAILED_PRECONDITION: No visible GPU devices.
I0531 14:01:40.677033 140518412662592 xla_bridge.py:622] Unable to initialize backend 'rocm': NOT_FOUND: Could not find registered platform with name: "rocm". Available platform names are: Interpreter CUDA
I0531 14:01:40.677349 140518412662592 xla_bridge.py:622] Unable to initialize backend 'tpu': module 'jaxlib.xla_extension' has no attribute 'get_tpu_client'
W0531 14:01:40.677425 140518412662592 xla_bridge.py:636] No GPU/TPU found, falling back to CPU. (Set TF_CPP_MIN_LOG_LEVEL=0 and rerun for more info.)
I0531 14:01:40.677516 140518412662592 main.py:53] JAX host: 0 / 1
I0531 14:01:40.677578 140518412662592 main.py:54] JAX devices: [CpuDevice(id=0)]
I0531 14:01:40.677884 140518412662592 local.py:45] Setting task status: process_index: 0, process_count: 1
I0531 14:01:40.678051 140518412662592 local.py:50] Created artifact workdir of type ArtifactType.DIRECTORY and value /tmp/training_logs.
Traceback (most recent call last):
  File "/opt/conda/lib/python3.10/site-packages/ml_collections/config_dict/config_dict.py", line 903, in __getitem__
    field = self._fields[key]
KeyError: 'per_batch_padding'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/opt/conda/lib/python3.10/site-packages/ml_collections/config_dict/config_dict.py", line 827, in __getattr__
    return self[attribute]
  File "/opt/conda/lib/python3.10/site-packages/ml_collections/config_dict/config_dict.py", line 909, in __getitem__
    raise KeyError(self._generate_did_you_mean_message(key, str(e)))
KeyError: "'per_batch_padding'"

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/opt/conda/lib/python3.10/runpy.py", line 196, in _run_module_as_main
    return _run_code(code, main_globals, None,
  File "/opt/conda/lib/python3.10/runpy.py", line 86, in _run_code
    exec(code, run_globals)
  File "/workdir/spherical_cnn/molecules/main.py", line 67, in <module>
    app.run(main)
  File "/opt/conda/lib/python3.10/site-packages/absl/app.py", line 308, in run
    _run_main(main, args)
  File "/opt/conda/lib/python3.10/site-packages/absl/app.py", line 254, in _run_main
    sys.exit(main(argv))
  File "/workdir/spherical_cnn/molecules/main.py", line 61, in main
    train.train_and_evaluate(FLAGS.config, _WORKDIR.value)
  File "/workdir/spherical_cnn/molecules/train.py", line 500, in train_and_evaluate
    if not config.per_batch_padding:
  File "/opt/conda/lib/python3.10/site-packages/ml_collections/config_dict/config_dict.py", line 829, in __getattr__
    raise AttributeError(e)
AttributeError: "'per_batch_padding'"

I would be grateful if you fix this issue or give a hint since it is now not possible to reproduce your papers' results.

Thank you in advance!

Sincerely, SL

P.S. in README.md, there in docker run spherical_cnn_qm9 \ --workdir=/tmp/training_logs \ --config=spherical_cnn/spherical_mnist/configs/small.py \ --config.per_device_batch_size=2 lead to non-existing small.py config. Please consider changing it to default.py, which is provided in your repository.

[vjugor1]

I also assumed that there is a typo in config and tried spherical_cnn/molecules/configs/small.py and spherical_cnn/molecules/configs/default.py ones. Such choice also produce errors, see below.

For both the error is:

2024-05-31 14:07:35.379065: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT
I0531 14:07:53.207865 140623350708032 xla_bridge.py:622] Unable to initialize backend 'cuda': FAILED_PRECONDITION: No visible GPU devices.
I0531 14:07:53.208091 140623350708032 xla_bridge.py:622] Unable to initialize backend 'rocm': NOT_FOUND: Could not find registered platform with name: "rocm". Available platform names are: Interpreter CUDA
I0531 14:07:53.208389 140623350708032 xla_bridge.py:622] Unable to initialize backend 'tpu': module 'jaxlib.xla_extension' has no attribute 'get_tpu_client'
W0531 14:07:53.208456 140623350708032 xla_bridge.py:636] No GPU/TPU found, falling back to CPU. (Set TF_CPP_MIN_LOG_LEVEL=0 and rerun for more info.)
I0531 14:07:53.208536 140623350708032 main.py:53] JAX host: 0 / 1
I0531 14:07:53.208586 140623350708032 main.py:54] JAX devices: [CpuDevice(id=0)]
I0531 14:07:53.208865 140623350708032 local.py:45] Setting task status: process_index: 0, process_count: 1
I0531 14:07:53.209006 140623350708032 local.py:50] Created artifact workdir of type ArtifactType.DIRECTORY and value /tmp/training_logs.
I0531 14:07:53.338257 140623350708032 load.py:212] Failed to load dataset "qm9", builder_kwargs "{'config': 'dimenet'}" from files: Could not find dataset files for: qm9. Make sure you have the correct permissions to access the dataset and that it has been generated in: ['/workdir/tensorflow_datasets']. If the dataset has configs, you might have to specify the config name.
Traceback (most recent call last):
  File "/opt/conda/lib/python3.10/runpy.py", line 196, in _run_module_as_main
    return _run_code(code, main_globals, None,
  File "/opt/conda/lib/python3.10/runpy.py", line 86, in _run_code
    exec(code, run_globals)
  File "/workdir/spherical_cnn/molecules/main.py", line 67, in <module>
    app.run(main)
  File "/opt/conda/lib/python3.10/site-packages/absl/app.py", line 308, in run
    _run_main(main, args)
  File "/opt/conda/lib/python3.10/site-packages/absl/app.py", line 254, in _run_main
    sys.exit(main(argv))
  File "/workdir/spherical_cnn/molecules/main.py", line 61, in main
    train.train_and_evaluate(FLAGS.config, _WORKDIR.value)
  File "/workdir/spherical_cnn/molecules/train.py", line 504, in train_and_evaluate
    splits = input_pipeline.create_datasets(config, data_rng)
  File "/workdir/spherical_cnn/molecules/input_pipeline.py", line 106, in create_datasets
    return _create_dataset_qm9(config, data_rng)
  File "/workdir/spherical_cnn/molecules/input_pipeline.py", line 182, in _create_dataset_qm9
    dataset_builder = tfds.builder('qm9/dimenet')
  File "/opt/conda/lib/python3.10/contextlib.py", line 79, in inner
    return func(*args, **kwds)
  File "/opt/conda/lib/python3.10/site-packages/tensorflow_datasets/core/logging/__init__.py", line 168, in __call__
    return function(*args, **kwargs)
  File "/opt/conda/lib/python3.10/site-packages/tensorflow_datasets/core/load.py", line 225, in builder
    raise not_found_error
  File "/opt/conda/lib/python3.10/site-packages/tensorflow_datasets/core/load.py", line 202, in builder
    cls = builder_cls(str(name))
  File "/opt/conda/lib/python3.10/contextlib.py", line 79, in inner
    return func(*args, **kwds)
  File "/opt/conda/lib/python3.10/site-packages/tensorflow_datasets/core/load.py", line 124, in builder_cls
    cls = registered.imported_builder_cls(str(ds_name))
  File "/opt/conda/lib/python3.10/site-packages/tensorflow_datasets/core/registered.py", line 301, in imported_builder_cls
    raise DatasetNotFoundError(f'Dataset {name} not found.')
tensorflow_datasets.core.registered.DatasetNotFoundError: Dataset qm9 not found.
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        - howell
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        - imagenet2012
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        - natural_instructions
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        - newsroom
        - nsynth
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        - yahoo_ltrc
        - yelp_polarity_reviews
        - yes_no
        - youtube_vis

Check that:
    - if dataset was added recently, it may only be available
      in `tfds-nightly`
    - the dataset name is spelled correctly
    - dataset class defines all base class abstract methods
    - the module defining the dataset class is imported

The builder directory /workdir/tensorflow_datasets/qm9/dimenet doesn't contain any versions.
No builder could be found in the directory: /workdir/tensorflow_datasets for the builder: qm9.
No registered data_dirs were found in:
        - /workdir/tensorflow_datasets