Method and system for predicting molecular properties

A computer system for predicting molecular properties, the computer system comprising:

• one or more computer processors, one or more computer readable memories, one or more computer readable storage devices, and program instructions stored on the one or more computer readable storage devices for execution by the one or more computer processors via the one or more computer readable memories, the program instructions comprising:
• representing a molecule as a graph and a string;
• encoding the graph into a first feature representation and the string into a second feature representation, using a graph neural network and a transformer-based network, respectively;
• concatenating the first feature representation obtained from the graph neural network and the second feature representation obtained from the transformer-based network to create a combined feature representation;
• fusing the combined feature representation using a linear layer to obtain a synergistic combined feature representation for the molecule;
• and
• predicting one or more molecular properties for the molecule using the synergistic combined feature representation and a predictor network.

A non-transitory computer-readable storage medium having stored thereon computer executable instruction which when executed by one or more processors, cause the one or more processors to carry out operations for hiding personal application user interface (UI) elements, the operations comprising perform the operations comprising:

• representing a molecule as a graph and a string;
• encoding the graph into a first feature representation and the string into a second feature representation, using a graph neural network and a transformer-based network, respectively;
• concatenating the first feature representation obtained from the graph neural network and the second feature representation obtained from the transformer-based network to create a combined feature representation;
• fusing the combined feature representation using a linear layer to obtain a synergistic combined feature representation for the molecule;
• and
• predicting one or more molecular properties for the molecule using the synergistic combined feature representation.