3 papers
physics.comp-ph2026
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…
cs.LG2026
PolyFormer: learning efficient reformulations for scalable optimization under complex physical constraints
Yilin Wen, Yi Guo, Bo Zhao +4
Real-world optimization problems are often constrained by complex physical laws that limit computational scalability. These constraints are inherently tied to complex regions, and…
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…