conftrace_

molecular dynamics

47 papers

Explore in graph

Also known as

MD

Co-occurring keywords

graph neural network (3962) normalizing flow (354) diffusion model (3751) generative model (2892) equivariant neural network (75) geometric deep learning (117) boltzmann distribution (8) trajectory generation (60) message passing (579) se(3) equivariance (10)

Papers

Efficient Protein Optimization via Structure-aware Hamiltonian Dynamics AAAI 2026
BiHiTo: Biomolecular Hierarchy-inspired Tokenization 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
Machine Learning Driven Optimization of Fe-Based TMCs for Photodynamic Therapy IJCAI 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
Learning Macroscopic Dynamics from Partial Microscopic Observations NIPS 2024
CryoBench: Diverse and challenging datasets for the heterogeneity problem in cryo-EM NIPS 2024
Multi-objective Optimization via Wasserstein-Fisher-Rao Gradient Flow AISTATS 2024
From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach NIPS 2024
Generative Modeling of Molecular Dynamics Trajectories NIPS 2024
The Importance of Being Scalable: Improving the Speed and Accuracy of Neural Network Interatomic Potentials Across Chemical Domains NIPS 2024
Geometric Trajectory Diffusion Models NIPS 2024
Transferable Boltzmann Generators NIPS 2024
Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling NIPS 2024
Bridging Geometric States via Geometric Diffusion Bridge NIPS 2024
Are High-Degree Representations Really Unnecessary in Equivariant Graph Neural Networks? NIPS 2024
DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations AAAI 2023
Uncertainty Estimation for Molecules: Desiderata and Methods ICML 2023
Machine Learning Force Fields with Data Cost Aware Training ICML 2023
Chemically Transferable Generative Backmapping of Coarse-Grained Proteins ICML 2023
Efficiently incorporating quintuple interactions into geometric deep learning force fields NIPS 2023
Recovering a Molecule's 3D Dynamics from Liquid-phase Electron Microscopy Movies ICCV 2023
Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics NIPS 2023