glambard / smiles-x Goto Github PK

***Bayesian Optimization of the SMILESX's architecture.***

Random initialization:

Model: [[512.  512.   32.  128.    3.9]]

---------------------------------------------------------------------------
ImportError                               Traceback (most recent call last)
<ipython-input-4-84592a845c88> in <module>
      1 import pandas as pd
      2 
----> 3 from SMILESX import main, inference
      4 get_ipython().run_line_magic('matplotlib', 'inline')

~/git/SMILES-X/SMILESX/main.py in <module>
     24 from sklearn.metrics import r2_score
     25 
---> 26 from SMILESX import utils, token, augm, model
     27 
     28 np.set_printoptions(precision=3)

~/git/SMILES-X/SMILESX/model.py in <module>
      4 from keras.layers import Embedding
      5 from keras.layers.wrappers import Bidirectional
----> 6 from keras.layers import CuDNNLSTM, TimeDistributed
      7 
      8 from keras.engine.topology import Layer

ImportError: cannot import name 'CuDNNLSTM' from 'keras.layers' (/home/elkhatim/miniconda3/envs/py38/lib/python3.8/site-packages/keras/layers/__init__.py)

conda install -c conda-forge keras==2.3

UnsatisfiableError: The following specifications were found
to be incompatible with the existing python installation in your environment:

Specifications:

  - keras==2.3.0 -> python[version='>=2.7,<2.8.0a0|>=3.6,<3.7.0a0|>=3.7,<3.8.0a0']

Your python: python=3.8

273/273 [==============================] - 2s 8ms/step - loss: 0.0013 - mean_absolute_error: 0.0277 - mean_squared_error: 0.0013 - val_loss: 0.0101 - val_mean_absolute_error: 0.0625 - val_mean_squared_error: 0.0101
Best val_loss @ Epoch #37

***Predictions from the best model.***

For the training set:
MAE: 0.4164 RMSE: 0.5672 R^2: 0.9799

For the validation set:
MAE: 0.5921 RMSE: 0.8804 R^2: 0.9324

For the test set:
MAE: 0.4668 RMSE: 0.7007 R^2: 0.9350