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molecular dynamics

47 papers

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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

Estimating Koopman operators with sketching to provably learn large scale dynamical systems NIPS 2023
DSR: Dynamical Surface Representation as Implicit Neural Networks for Protein NIPS 2023
Implicit Transfer Operator Learning: Multiple Time-Resolution Models for Molecular Dynamics NIPS 2023
Benchmark of Machine Learning Force Fields for Semiconductor Simulations: Datasets, Metrics, and Comparative Analysis NIPS 2023
SE(3) Equivariant Augmented Coupling Flows NIPS 2023
Unsupervised Protein-Ligand Binding Energy Prediction via Neural Euler's Rotation Equation NIPS 2023
Equivariant Spatio-Temporal Attentive Graph Networks to Simulate Physical Dynamics NIPS 2023
Stochastic Optimal Control for Collective Variable Free Sampling of Molecular Transition Paths NIPS 2023
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules NIPS 2023
PathFlow: A normalizing flow generator that finds transition paths UAI 2022
Generative Coarse-Graining of Molecular Conformations ICML 2022
Smooth Normalizing Flows NIPS 2021
Deep Molecular Representation Learning via Fusing Physical and Chemical Information NIPS 2021
Bayesian Quadrature on Riemannian Data Manifolds ICML 2021
GemNet: Universal Directional Graph Neural Networks for Molecules NIPS 2021
JAX MD: A Framework for Differentiable Physics NIPS 2020
Deep Statistical Solvers NIPS 2020
Equivariant Flows: Exact Likelihood Generative Learning for Symmetric Densities ICML 2020
Statistical Estimation of the Poincaré constant and Application to Sampling Multimodal Distributions AISTATS 2020
Deep Generative Markov State Models NIPS 2018
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions NIPS 2017
Understanding Protein Dynamics with L1-Regularized Reversible Hidden Markov Models ICML 2014