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The critical step in a molecular process is often a rare-event and has to be simulated by an enhanced sampling protocol. Recovering accurate dynamical estimates from such biased simulation is challenging. Girsanov reweighting is a method to…
The three-dimensional SU(3) spin model is an effective Polyakov loop model for QCD at nonzero temperature and density. It suffers from a sign problem at nonzero chemical potential. We revisit this model using complex Langevin dynamics and…
Calibrating mathematical models of biological processes is essential for achieving predictive accuracy and gaining mechanistic insight. However, this task remains challenging due to limited and noisy data, significant biological…
It is non-trivial to recognize phase transitions and track dynamics inside a stochastic process because of its intrinsic stochasticity. In this paper, we employ the deep learning method to classify the phase orders and predict the damping…
We provide a framework to analyze the convergence of discretized kinetic Langevin dynamics for $M$-$\nabla$Lipschitz, $m$-convex potentials. Our approach gives convergence rates of $\mathcal{O}(m/M)$, with explicit stepsize restrictions,…
In molecular dynamics, penalized overdamped Langevin dynamics are used to model the motion of a set of particles that follow constraints up to a parameter $\varepsilon$. The most used schemes for simulating these dynamics are the Euler…
This paper presents a new Metropolis-adjusted Langevin algorithm (MALA) that uses convex analysis to simulate efficiently from high-dimensional densities that are log-concave, a class of probability distributions that is widely used in…
The randomized midpoint Langevin Monte Carlo (RLMC), introduced by Shen and Lee (2019), is a variant of classical Unadjusted Langevin Algorithm. It was shown in the literature that the RLMC is an efficient algorithm for approximating…
The local pivotal method (LPM) is a successful sampling method for taking well-spread samples from discrete populations. We show how the LPM can be utilized to sample from arbitrary continuous distributions and thereby give powerful…
Score-based generative models (SGMs) have demonstrated remarkable synthesis quality. SGMs rely on a diffusion process that gradually perturbs the data towards a tractable distribution, while the generative model learns to denoise. The…
Nonlinear, multiplicative Langevin equations for a complete set of slow variables in equilibrium systems are generally derived on the basis of the separation of time scales. The form of the equations is universal and equivalent to that…
Variational inference provides a powerful tool for approximate probabilistic in- ference on complex, structured models. Typical variational inference methods, however, require to use inference networks with computationally tractable proba-…
This study explores the utility of a kernel in complex Langevin simulations of quantum real-time dynamics on the Schwinger-Keldysh contour. We give several examples where we use a systematic scheme to find kernels that restore correct…
Using a path integral approach, we derive an analytical solution of a nonlinear and singular Langevin equation, which has been introduced previously by P.-G. de Gennes as a simple phenomenological model for the stick-slip motion of a solid…
We provide a new convergence analysis of stochastic gradient Langevin dynamics (SGLD) for sampling from a class of distributions that can be non-log-concave. At the core of our approach is a novel conductance analysis of SGLD using an…
Selective inference aims at providing valid inference after a data-driven selection of models or hypotheses. It is essential to avoid overconfident results and replicability issues. While significant advances have been made in this area for…
This study explores the utility of a kernel in complex Langevin simulations of quantum real-time dynamics on the Schwinger-Keldysh contour. We give several examples where we use a systematic scheme to find kernels that restore correct…
The Large language models (LLMs) have showcased superior capabilities in sophisticated tasks across various domains, stemming from basic question-answer (QA), they are nowadays used as decision assistants or explainers for unfamiliar…
We study a sequential Monte Carlo algorithm to sample from the Gibbs measure with a non-convex energy function at a low temperature. We use the practical and popular geometric annealing schedule, and use a Langevin diffusion at each…
Markov Chain Monte Carlo (MCMC) is one of the most powerful methods to sample from a given probability distribution, of which the Metropolis Adjusted Langevin Algorithm (MALA) is a variant wherein the gradient of the distribution is used…