KC-Maps learns SDE transition kernels without trajectory data
The method uses marginal samples plus known drift and diffusion, and beats classical molecular dynamics on peptide systems by GPU-hours.
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Stories tagged #molecular-dynamics
BILBY-MD shows static scaffolding fails dynamical fidelity
BILBY-MD finds only 8 of 55 static designs satisfy molecular dynamics criteria for motif scaffolding.
RNADyn: A Benchmark for Generating and Understanding RNA Dynamics
RNADynBench ships 2,585 quality-controlled 100-ns RNA molecular dynamics trajectories, plus RNADynNet, a unified model for trajectory generation and dynamics fingerprinting.
SupraTITO: Transferable Generative Molecular Dynamics for Supramolecular Systems
SupraTITO learns transferable generative molecular dynamics for peptide self-assembly over long physical timescales.
MinkowskiPE: Minkowski Positional Encoding for Spatiotemporal Perception
MinkowskiPE encodes relative spacetime displacement in attention and improves molecular and video prediction.