3 papers
cond-mat.mtrl-sci2025
Emerging Microelectronic Materials by Design: Navigating Combinatorial Design Space with Scarce and Dispersed Data
Hengrui Zhang, Alexandru B. Georgescu, Suraj Yerramilli +5
The increasing demands of sustainable energy, electronics, and biomedical applications call for next-generation functional materials with unprecedented properties. Of particular in…
cs.LG2024
Do Graph Neural Networks Work for High Entropy Alloys?
Hengrui Zhang, Ruishu Huang, Jie Chen +2
Graph neural networks (GNNs) have excelled in predictive modeling for both crystals and molecules, owing to the expressiveness of graph representations. High-entropy alloys (HEAs),…
cs.LG2024
Adaptive Catalyst Discovery Using Multicriteria Bayesian Optimization with Representation Learning
Jie Chen, Pengfei Ou, Yuxin Chang +4
High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient appr…