1 citations · 1 across the 3 of their papers we have counts for
3 papers
cs.LG2026
Learning efficient representations of complex constraints for scalable optimization
Yilin Wen, Yi Guo, Bo Zhao +4
Complex constraints often make real-world optimization computationally prohibitive at the scale and speed required for operational decision-making. Here we introduce PolyFormer, a…
physics.comp-ph2025
Scalable cell filter nudged elastic band (CFNEB) for large-scale transition-path calculations
Qiuhan Jia, Jiuyang Shi, Jian Sun
The nudged elastic band (NEB) method is one of the most widely used techniques for determining minimum-energy reaction pathways and activation barriers between known initial and fi…
physics.comp-ph2025★ 1 cited
GPU-MetaD: Full-Life-Cycle GPU Accelerated Metadynamics with Machine Learning Potentials
Haoting Zhang, Qiuhan Jia, Zhennan Zhang +6
Large-scale molecular dynamics simulations with high accuracy have been increasingly popular for their capability to bridge the gap between atomistic modeling and mesoscale phenome…