Pero Subasic

Ahmed R. Sadik, Bram Bolder, Pero Subasic

A System of Systems (SoS) comprises Constituent Systems (CSs) that interact to provide unique capabilities beyond any single CS. A key challenge in SoS is ad-hoc scalability, meaning the system size changes during operation by adding or removing CSs. This research focuses on an Unmanned Vehicle Fleet (UVF) as a practical SoS example, addressing uncertainties like mission changes, range extensions, and UV failures. The proposed solution involves a self-adaptive system that dynamically adjusts UVF architecture, allowing the Mission Control Center (MCC) to scale UVF size automatically based on performance criteria or manually by operator decision. A multi-agent environment and rule management engine were implemented to simulate and verify this approach.

Hao Tang, Brian Xiao, Wenhao He et al.

Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density functional theory (DFT) databases as ground truth in training, and their prediction accuracy cannot surpass that of DFT. In this work, we developed a unified ML method for electronic structures of organic molecules using the gold-standard CCSD(T) calculations as training data. Tested on hydrocarbon molecules, our model outperforms DFT with the widely-used hybrid and double hybrid functionals in computational costs and prediction accuracy of various quantum chemical properties. As case studies, we apply the model to aromatic compounds and semiconducting polymers on both ground state and excited state properties, demonstrating its accuracy and generalization capability to complex systems that are hard to calculate using CCSD(T)-level methods.