5 citations · 6 across the 8 of their papers we have counts for
4 papers · 1 filter
Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning
Yuxuan Ren, Dihan Zheng, Chang Liu +7
In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning mod…
Constraint Decoupled Latent Diffusion for Protein Backmapping
Xu Han, Yuancheng Sun, Kai Chen +3
Coarse-grained (CG) molecular dynamics simulations enable efficient exploration of protein conformational ensembles. However, reconstructing atomic details from CG structures (back…
Neural PM: A Long-Range Interaction Modeling Enhancer for Geometric GNNs
Yusong Wang, Chaoran Cheng, Shaoning Li +5
Geometric graph neural networks (GNNs) have emerged as powerful tools for modeling molecular geometry. However, they encounter limitations in effectively capturing long-range inter…
QCQP-Net: Reliably Learning Feasible Alternating Current Optimal Power Flow Solutions Under Constraints
Sihan Zeng, Youngdae Kim, Yuxuan Ren +1
At the heart of power system operations, alternating current optimal power flow (ACOPF) studies the generation of electric power in the most economical way under network-wide load…