"molecular dynamics simulation" Papers
6 papers found
FlashMD: long-stride, universal prediction of molecular dynamics
Filippo Bigi, Sanggyu Chong, Agustinus Kristiadi et al.
NeurIPS 2025spotlightarXiv:2505.19350
7
citations
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows
Xiangxin Zhou, Yi Xiao, Haowei Lin et al.
ICLR 2025posterarXiv:2503.03989
1
citations
AlphaFold Meets Flow Matching for Generating Protein Ensembles
Bowen Jing, Bonnie Berger, Tommi Jaakkola
ICML 2024poster
Equivariant Graph Neural Operator for Modeling 3D Dynamics
Minkai Xu, Jiaqi Han, Aaron Lou et al.
ICML 2024oral
Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks
Haoyu Li, Shichang Zhang, Longwen Tang et al.
ICML 2024poster
Topological Neural Networks go Persistent, Equivariant, and Continuous
Yogesh Verma, Amauri Souza, Vikas Garg
ICML 2024poster