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|j j � � | j � |� � �n| j dk r/t j � | j |z |� � | _ dS dS )a) 17 18 Parameters19 ----------20 emb_dim21 feature_dims22 first element of feature_dims tuple is a list with the length of each categorical feature,23 and the second is the number of scalar features24 sigma_embed_dim25 lm_embedding_dim26 r r N)r r: r! r" r �27ModuleList�atom_embedding_list�len�num_categorical_features�additional_features_dim� enumerate� Embedding�init�xavier_uniform_�weight�data�appendr � additional_features_embedder) r' �emb_dim� feature_dims�sigma_embed_dim�lm_embedding_dimr �dim�embr+ s �r r! zAtomEncoder.__init__" s �� � �k�4� � �)�)�+�+�+�#(�8�#6�#6�#8�#8�� �(+�L��O�(<�(<��%�'3�A�� �'H�K[�'[��$� � �Q��0�0� 1� 1�F�A�s��(�$�$�S�'�2�2�C� �H�M� )� )�#�*�/� :� :� :� � $� +� +�C� 0� 0� 0� 0� � '�!� +� +�05�����,�w�6��1� 1�D� -� -� -� ,� +r c �p � d}|j d | j | j z k sJ �t | j � � D ]7}| | j | |d d �|f � � � � � z
}�8| j dk r<| � t j ||d d �| j d �f gd�� � � � }|S �Nr r )�axis) �shaper? r@ r r= �longrH r" �cat�r' �x� x_embeddingr s r r2 zAtomEncoder.forward< s� � �� ��w�q�z�T� :�T�=Y� Y�Y�Y�Y�Y��t�4�5�5� G� G�A� �6�4�3�A�6�q����A��w�|�|�~�~�F�F� F�K�K� � '�!� +� +� �;�;�� �;��!�!�!�T�-J�-L�-L�*L�(M�N�UV�W�W�W�� �K� �r )r r3 r8 s @r r: r: ! sL �� � � � � �� � � � � �428� 29� 30� 31� 32� 33� 34r r: c �& � � e Zd Zd� fd� Zd� Z� xZS )�OldAtomEncoderNc �* �� t t | � � � � � t j � � � | _ t |d � � | _ |d |z | _ || _35 t |d � � D ]m\ }}t j � ||� � }t j j
� |j j � � | j � |� � �n| j dk r*t j � | j |� � | _ | j36 �W| j37 dk rd| _ nt+ d| j38 � � �t j � | j |z |� � | _ dS dS )a* 39 40 Parameters41 ----------42 emb_dim43 feature_dims44 first element of feature_dims tuple is a list with the length of each categorical feature,45 and the second is the number of scalar features46 sigma_embed_dim47 lm_embedding_type48 r r N�esmi zCLM Embedding type was not correctly determined. LM embedding type: )r rY r! r" r r< r= r> r? �num_scalar_features�lm_embedding_typerA rB rC rD rE rF rG r �linearrL �49ValueError�lm_embedding_layer) r' rI rJ rK r] r rM rN r+ s �r r! zOldAtomEncoder.__init__J sf �� � �n�d�#�#�,�,�.�.�.�#(�8�#6�#6�#8�#8�� �(+�L��O�(<�(<��%�#/��?�_�#D�� �!2�� � � �Q��0�0� 1� 1�F�A�s��(�$�$�S�'�2�2�C� �H�M� )� )�#�*�/� :� :� :� � $� +� +�C� 0� 0� 0� 0� � #�a� '� '� �(�/�/�$�*B�G�L�L�D�K� � !� -��%��.�.�(,��%�%� �Y��*�� � � ',�h�o�o�d�6K�g�6U�W^�&_�&_�D� #� #� #� .� -r c �L � d}| j �)|j d | j | j z | j z k sJ �n |j d | j | j z k sJ �t | j � � D ]7}| | j | |d d �|f � � � � � z
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