Xin Wang

Xin Wang

he/his

Trying to build something cool

Molecules as Cellular Complexes

less than 1 minute read

Published:

The molecule is a complex system characterized by intricate relationships between its components, such as atoms, bonds, and rings. Topological Deep Learning (TDL) utilizes domains beyond graphs and constructs a comprehensive framework to process and extract knowledge from data associated with this kind of system. In this study, I introduce a novel representation of molecules as cellular complexes, specifically designed to accommodate ring structures. I rebuilt a topological neural network (TNN), the Cell Attention Network (CAN), and conducted a comparative analysis with standard Graph Neural Networks (GNNs) as baselines. This comparison highlighted both the strengths and limitations of our approach, offering insights into the potential and challenges of using cellular complexes for molecular modeling.

You can find the code and report here.

Cellular Complex

Cell Attention Networks

Experiment

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