12 citations · 23 across the 10 of their papers we have counts for
4 papers · 1 filter
Continuous-Time Quantum Walks based Graph Neural Network
Yuliang Zhan, Zefeng Gao, Jian Li +2
Graph Neural Networks (GNNs) are widely used on graph-structured data, but most suffer from two key weaknesses. First, message passing behaves as a low-pass filter under the homoph…
CARD: Coarse-to-fine Autoregressive Modeling with Radix-based Decomposition for Transferable Free Energy Estimation
Ziyang Yu, Yi He, Wenbing Huang +2
Estimating free energy differences quantifies thermodynamic preferences in molecular interactions, which is central to chemistry and drug discovery. Despite fruitful progress, exis…
CloDS: Visual-Only Unsupervised Cloth Dynamics Learning in Unknown Conditions
Yuliang Zhan, Jian Li, Wenbing Huang +2
Deep learning has demonstrated remarkable capabilities in simulating complex dynamic systems. However, existing methods require known physical properties as supervision or inputs,…
Unified Biomolecular Trajectory Generation via Pretrained Variational Bridge
Ziyang Yu, Wenbing Huang, Yang Liu
Molecular Dynamics (MD) simulations provide a fundamental tool for characterizing molecular behavior at full atomic resolution, but their applicability is severely constrained by t…