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Optimization is a universal quest, reflecting the basic human need todo better. Improved optimizations of energy‐efficiency, safety, robustness, and other criteria in engineered systems would bring incalculable societal benefits. But, fundamental challenges of scale and complexity keep many such real‐world optimization needs beyond reach. This article describes The Institute for Learning‐enabled Optimization at Scale (TILOS), an NSF AI Research Institute for Advances in Optimization that aims to overcome these challenges in three high‐stakes use domains: chip design, communication networks, and contextual robotics. TILOS integrates foundational research, translation, education, and broader impacts toward a new nexus of optimization, AI, and data‐driven learning. We summarize central challenges, early progress, and futures for the institute.

 

High entropy alloys (HEAs) are an important material class in the development of next-generation structural materials, but the astronomically large composition space cannot be efficiently explored by experiments or first-principles calculations. Machine learning (ML) methods might address this challenge, but ML of HEAs has been hindered by the scarcity of HEA property data. In this work, the EMTO-CPA method was used to generate a large HEA dataset (spanning a composition space of 14 elements) containing 7086 cubic HEA structures with structural properties, 1911 of which have the complete elastic tensor calculated. The elastic property dataset was used to train a ML model with the Deep Sets architecture. The Deep Sets model has better predictive performance and generalizability compared to other ML models. Association rule mining was applied to the model predictions to describe the compositional dependence of HEA elastic properties and to demonstrate the potential for data-driven alloy design.

 

Local structural information can increase the adaptability of graph convolutional networks to large graphs with heterogeneous topology. Existing methods only use relatively simplistic topological information, such as node degrees.We present a novel approach leveraging advanced topological information, i.e., persistent homology, which measures the information flow efficiency at different parts of the graph. To fully exploit such structural information in real world graphs, we propose a new network architecture which learns to use persistent homology information to reweight messages passed between graph nodes during convolution. For node classification tasks, our network outperforms existing ones on a broad spectrum of graph benchmarks. 

Local structural information can increase the adaptability of graph convolutional networks to large graphs with heterogeneous topology. Existing methods only use relatively simplistic topological information, such as node degrees.We present a novel approach leveraging advanced topological information, i.e., persistent homology, which measures the information flow efficiency at different parts of the graph. To fully exploit such structural information in real world graphs, we propose a new network architecture which learns to use persistent homology information to reweight messages passed between graph nodes during convolution. For node classification tasks, our network outperforms existing ones on a broad spectrum of graph benchmarks.