yanfeiguan / reactivity_predictions_substitution Goto Github PK

ValueError: in user code:

    /home/lhlai_pkuhpc/lustre1/wangsw/software/anaconda3/lib/python3.6/site-packages/tensorflow/python/keras/engine/training.py:806 train_function  *
        return step_function(self, iterator)
    /lustre1/lhlai_pkuhpc/ljr/MLQM/ml_QM_GNN/WLN/models.py:64 call  *
        res_atom_hidden = self.reactants_WLN(res_inputs)
    /lustre1/lhlai_pkuhpc/ljr/MLQM/ml_QM_GNN/WLN/layers.py:52 call  *
        h_nei_atom = self.nei_atom(fatom_nei) #(batch, #atoms, max_nb, hidden)
    /home/lhlai_pkuhpc/lustre1/wangsw/software/anaconda3/lib/python3.6/site-packages/tensorflow/python/keras/engine/base_layer.py:976 __call__  **
        self.name)
    /home/lhlai_pkuhpc/lustre1/wangsw/software/anaconda3/lib/python3.6/site-packages/tensorflow/python/keras/engine/input_spec.py:168 assert_input_compatibility
        layer_name + ' is incompatible with the layer: '

    ValueError: Input 0 of layer dense_1 is incompatible with the layer: its rank is undefined, but the layer requires a defined rank.

fatom_nei = tf.reshape(fatom_nei, (4, 10, 10, -1))

fbond_nei = tf.reshape(fbond_nei, (4, 10, 10, -1))

tensorflow.python.framework.errors_impl.InvalidArgumentError:  Incompatible shapes: [4] vs. [22]
	 [[node gradient_tape/wln_loss/mul/Mul (defined at reactivity.py:178) ]] [Op:__inference_train_function_4257]

Errors may have originated from an input operation.
Input Source operations connected to node gradient_tape/wln_loss/mul/Mul:
 wln_loss/Cast (defined at reactivity.py:105)

Function call stack:
train_function

2020-09-18 16:58:26.206245: W tensorflow/core/kernels/data/generator_dataset_op.cc:103] Error occurred when finalizing GeneratorDataset iterator: Failed precondition: Python interpreter state is not initialized. The process may be terminated.
	 [[{{node PyFunc}}]]