"molecular dynamics" Papers

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A Differential and Pointwise Control Approach to Reinforcement Learning

Minh Nguyen, Chandrajit Bajaj

NeurIPS 2025posterarXiv:2404.15617

Non-stationary Equivariant Graph Neural Networks for Physical Dynamics Simulation

Chaohao Yuan, Maoji Wen, Ercan KURUOGLU et al.

NeurIPS 2025oral

Diffusive Gibbs Sampling

Wenlin Chen, Mingtian Zhang, Brooks Paige et al.

ICML 2024poster

Geometric-Facilitated Denoising Diffusion Model for 3D Molecule Generation

6428 Can Xu, Haosen Wang, Weigang Wang et al.

AAAI 2024paperarXiv:2401.02683

Solving Poisson Equations using Neural Walk-on-Spheres

Hong Chul Nam, Julius Berner, Anima Anandkumar

ICML 2024poster