Efficiently predicting high resolution mass spectra with graph neural networks

Identifying a small molecule from its mass spectrum is the primary open problem in computational metabolomics. This is typically cast as information retrieval: an unknown spectrum is matched against spectra predicted computationally from a large database of chemical structures. However, current approaches to spectrum prediction model the output space in ways that force a tradeoff between capturing high resolution mass information and tractable learning. We resolve this tradeoff by casting spectrum prediction as a mapping from an input molecular graph to a probability distribution over molecular formulas. We discover that a large corpus of mass spectra can be closely approximated using a fixed vocabulary constituting only 2% of all observed formulas. This enables efficient spectrum prediction using an architecture similar to graph classification - GrAFF-MS - achieving significantly lower prediction error and orders-of-magnitude faster runtime than state-of-the-art methods.

Extending MAPE-K to support Human-Machine Teaming

The MAPE-K feedback loop has been established as the primary reference model for self-adaptive and autonomous systems in domains such as autonomous driving, robotics, and Cyber-Physical Systems. At the same time, the Human Machine Teaming (HMT) paradigm is designed to promote partnerships between humans and autonomous machines. It goes far beyond the degree of collaboration expected in human-on-the-loop and human-in-the-loop systems and emphasizes interactions, partnership, and teamwork between humans and machines. However, while MAPE-K enables fully autonomous behavior, it does not explicitly address the interactions between humans and machines as intended by HMT. In this paper, we present the MAPE-K-HMT framework which augments the traditional MAPE-K loop with support for HMT. We identify critical human-machine teaming factors and describe the infrastructure needed across the various phases of the MAPE-K loop in order to effectively support HMT. This includes runtime models that are constructed and populated dynamically across monitoring, analysis, planning, and execution phases to support human-machine partnerships. We illustrate MAPE-K-HMT using examples from an autonomous multi-UAV emergency response system, and present guidelines for integrating HMT into MAPE-K.