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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.LG2025
MNO: Multiscale Neural Operator for 3D Computational Fluid Dynamics
Qinxuan Wang, Chuang Wang, Mingyu Zhang +4
Neural operators have emerged as a powerful data-driven paradigm for solving partial differential equations (PDEs), while their accuracy and scalability are still limited, particul…