2 papers
cs.LG2025
Two Birds with One Stone: Enhancing Uncertainty Quantification and Interpretability with Graph Functional Neural Process
Lingkai Kong, Haotian Sun, Yuchen Zhuang +3
Graph neural networks (GNNs) are powerful tools on graph data. However, their predictions are mis-calibrated and lack interpretability, limiting their adoption in critical applicat…
cond-mat.mtrl-sci2025
MatLLMSearch: Crystal Structure Discovery with Evolution-Guided Large Language Models
Jingru Gan, Peichen Zhong, Yuanqi Du +7
Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Langua…