arXiv:2609.24969v1 Announce Type: new Abstract: As agents are deployed with increased autonomy, even extremely rare events along their stochastic output trajectories can occur and prove catastrophic....
arXiv:2610.07485v1 Announce Type: new Abstract: We study estimating rare-event probabilities $I = \mathbb{P}(g(\mathbf{X}) > \gamma)$ with $\mathbf{X} \sim \mathcal{N}(\boldsymbol{\mu}, \boldsymbol{\...
arXiv:2602. 16634v2 Announce Type: replace-cross Abstract: The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation.
arXiv:2608. 07648v1 Announce Type: cross Abstract: Sampling high-dimensional probability distributions is a central task in scientific computing, with applications ranging from Bayesian inference to statistical physics and molecular simulation.
arXiv:2606. 14570v1 Announce Type: cross Abstract: Emulators provide a cost-effective alternative to regional climate models (RCMs) by capturing their dynamical downscaling function.
arXiv:2504. 01894v2 Announce Type: replace Abstract: We present a bifidelity method for uncertainty quantification of parameter estimates in complex systems, leveraging generative models trained to sample the target conditional distribution.
arXiv:2605. 31498v2 Announce Type: replace Abstract: A long standing challenge in computational chemistry and biophysics is efficiently sampling the Boltzmann distribution of molecules.
arXiv:2606. 29623v1 Announce Type: new Abstract: Rare events govern the safety profile of modern AI systems, yet their probabilities are extremely difficult to estimate: direct Monte Carlo requires prohibitive sample budgets.
arXiv:2407. 20432v3 Announce Type: replace Abstract: Bayesian inference methods such as Markov Chain Monte Carlo (MCMC) typically require repeated computations of the likelihood function, but in some scenarios this is infeasible and alternative methods are needed.
METALICA is a new method that combines Metadynamics with Replica Exchange on pretrained diffusion models to improve sampling of rare conformational states in proteins. It builds a bias potential along a chosen Collective Variable, pushes new samples away from previously visited ones, and reweights them to recover the unbiased distribution. By running one replica per diffusion level and allowing inter‑replica communication, METALICA can generate long Markov chains that uncover rare events, as demonstrated on a bimodal test system and on protein unfolding where it reveals a second free‑energy minimum that other methods miss.
arXiv:2608. 13774v1 Announce Type: new Abstract: Markov chain Monte Carlo (MCMC) requires only the ability to evaluate the likelihood, making it a common technique for inference in complex models.
arXiv:2601. 21026v2 Announce Type: replace-cross Abstract: Sampling configurations at thermodynamic equilibrium is a central challenge in statistical physics.