tl;dr: We provably improve GNN expressivity by enhancing message passing with substructure encodings. Our method allows incorporating domain specific prior knowledge and can be used as a drop-in ...
We aim to build a pre-trained Graph Neural Network (GNN) model on molecules without human annotations or prior knowledge. Although various attempts have been proposed to overcome limitations in ...
The microbiome represents a complex community of trillions of microorganisms residing in various body parts and plays critical roles in maintaining host health and wellbeing. Understanding the ...
Abstract: The rise of graph analytic systems has created a need for ways to measure and compare the capabilities of these systems. Graph analytics present unique scalability difficulties. The machine ...
This article introduces a model-based design, implementation, deployment, and execution methodology, with tools supporting the systematic composition of algorithms from generic and domain-specific ...
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Designing molecular structures with desired chemical properties is an essential task ...
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