Nuclear Quantum Effects as a Denoising Problem

תקציר מקורי באנגליתarXiv:2607.19680v1 Announce Type: cross Abstract: Nuclear quantum effects are rigorously captured by imaginary-time path integrals, which map the quantum Boltzmann distribution onto a ring polymer of classical replicas. Yet the nuclear masses, the coupling to the environment, and the boundary conditions of the path remain hard-wired in the simulation or the trained model, even though this quantum context enters the path measure only through a quadratic action known in closed form. Here we show that a denoiser trained on classical Boltzmann statistics alone, composed at sampling time with an analytic Gaussian component carrying the entire quantum context, yields the quantum Boltzmann distribution of the nuclei. Such a composition exists and is exact whenever the training noise does not exce