Molecular Dynamics

Trillion-atom molecular dynamics simulations with ab initio accuracy
https://arxiv.org/pdf/2604.24816

Transferable generative models bridge femtosecond to nanosecond time-step molecular dynamics
https://www.science.org/doi/full/10.1126/sciadv.aed2333

Automating Molecular Dynamics
https://github.com/seonghyun26/amd

Generative molecular dynamics
https://www.sciencedirect.com/science/article/pii/S0959440X25002313

Consistent Sampling and Simulation: Molecular Dynamics with Energy-Based Diffusion Models
https://github.com/noegroup/ScoreMD

TorchSim: A new PyTorch-based molecular dynamics engine
https://huggingface.co/blog/Nekkrad/introduction-to-torchsim