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molecular dynamics

62 papers

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MD

Co-occurring keywords · papers mentioning both

graph neural network (10) normalizing flow (7) diffusion model (5) generative model (5) message passing (5) equivariant neural network (4) boltzmann distribution (4) protein dynamics (4) geometric deep learning (4) equivariant graph neural network (3)

Papers

BiHiTo: Biomolecular Hierarchy-inspired Tokenization AAAI 2026 Coordinate Denoising for Non-Equilibrium Molecular Representation Learning CVPR 2026 Efficient Protein Optimization via Structure-aware Hamiltonian Dynamics AAAI 2026 ProAR: Probabilistic Autoregressive Modeling for Molecular Dynamics AAAI 2026 4D Diffusion for Dynamic Protein Structure Prediction with Reference and Motion Guidance AAAI 2025 Boltzmann priors for Implicit Transfer Operators ICLR 2025 Deep Signature: Characterization of Large-Scale Molecular Dynamics ICLR 2025 Exploit Your Latents: Coarse-Grained Protein Backmapping with Latent Diffusion Models AAAI 2025 Generalized Implicit Neural Representations for Dynamic Molecular Surface Modeling AAAI 2025 Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows ICLR 2025 Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction ICML 2025 Machine Learning Driven Optimization of Fe-Based TMCs for Photodynamic Therapy IJCAI 2025 NMA-tune: Generating Highly Designable and Dynamics Aware Protein Backbones ICML 2025 Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians ICLR 2025 Transition Path Sampling with Improved Off-Policy Training of Diffusion Path Samplers ICLR 2025 Are High-Degree Representations Really Unnecessary in Equivariant Graph Neural Networks? NeurIPS 2024 Bridging Geometric States via Geometric Diffusion Bridge NeurIPS 2024 CryoBench: Diverse and challenging datasets for the heterogeneity problem in cryo-EM NeurIPS 2024 Diffusive Gibbs Sampling ICML 2024 Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling NeurIPS 2024 From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach NeurIPS 2024 Generative Modeling of Molecular Dynamics Trajectories NeurIPS 2024 Geometric Trajectory Diffusion Models NeurIPS 2024 Learning Macroscopic Dynamics from Partial Microscopic Observations NeurIPS 2024 Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics Simulation ICLR 2024