In this potentially useful study, the authors employ concepts and algorithms associated with induced subgraph in graph theory to automate several key but non-trivial steps in the development of coarse ...

The authors present an important multi-scale computational platform, which aims to automate the workflow for coarse-grained simulations of biomolecules in the framework of the popular MARTINI model.

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 ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. The processing of chemical information by computational intelligence methods faces the ...

To effectively evaluate a system that performs operations on UML class diagrams, it is essential to cover a large variety of different types of diagrams. The coverage of the diagram space can be ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Accurately modeling chemical reactions in molecular dynamics simulations requires ...

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 ...

Control flow graphs (CFGs) generated through a dynamic or emulated approach contain many benefits over statically generated CFGs such as yielding smaller, more well connected, and less noisy graphs.

The rise in antimicrobial resistance poses a worldwide threat, reducing the efficacy of common antibiotics. Determining the antimicrobial activity of new chemical compounds through experimental ...

In the rapidly evolving world of artificial intelligence, new terms and concepts seem to emerge almost daily, requiring us to learn at an unprecedented pace just to keep up. One such term gaining ...

Abstract: Conventional intent-driven networks (IDNs) rely on static templates to translate declarative intents into imperative network configurations. However, the dynamic nature of network ...

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 ...