3 papers
cond-mat.mtrl-sci2025
Equivariant Diffusion for Crystal Structure Prediction
Peijia Lin, Pin Chen, Rui Jiao +6
In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CS…
cs.DC2025
PolyKAN: Efficient Fused GPU Operators for Polynomial Kolmogorov-Arnold Network Variants
Mingkun Yu, Heming Zhong, Dan Huang +2
Kolmogorov-Arnold Networks (KANs) promise higher expressive capability and stronger interpretability than Multi-Layer Perceptron, particularly in the domain of AI for Science. Howe…
cs.CE2025
HPC-AI Coupling Methodology for Scientific Applications
Yutong Lu, Dan Huang, Pin Chen
Artificial intelligence (AI) technologies have fundamentally transformed numerical-based high-performance computing (HPC) applications with data-driven approaches and endeavored to…