2 papers
cs.CL2025
ChemOrch: Empowering LLMs with Chemical Intelligence via Synthetic Instructions
Yue Huang, Zhengzhe Jiang, Xiaonan Luo +12
Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the mi…
cs.LG2025
ChemHGNN: A Hierarchical Hypergraph Neural Network for Reaction Virtual Screening and Discovery
Xiaobao Huang, Yihong Ma, Anjali Gurajapu +4
Reaction virtual screening and discovery are fundamental challenges in chemistry and materials science, where traditional graph neural networks (GNNs) struggle to model multi-react…