3 papers
cs.AI2026
CatalyticMLLM: A Graph-Text Multimodal Large Language Model for Catalytic Materials
Yanjie Li, Jian Xu, Xu-Yao Zhang +4
Property prediction and inverse structural design of catalytic materials are typically modeled as two independent tasks: the former predicts target properties from given structures…
cs.LG2025
QE-Catalytic: A Graph-Language Multimodal Base Model for Relaxed-Energy Prediction in Catalytic Adsorption
Yanjie Li, Jian Xu, Xueqing Chen +4
Adsorption energy is a key descriptor of catalytic reactivity. It is fundamentally defined as the difference between the relaxed total energy of the adsorbate-surface system and th…
cs.LG2024
Operator Feature Neural Network for Symbolic Regression
Yusong Deng, Min Wu, Lina Yu +4
Symbolic regression is a task aimed at identifying patterns in data and representing them through mathematical expressions, generally involving skeleton prediction and constant opt…