MIT's Infinite Corridor is a beloved and magical place where breakthroughs happen by accident - a physicist and a biologist cross paths, exchange half-formed ideas over coffee, and six months later a ...

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 ...

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 ...