Related papers: Simulated Tempering Method in the Infinite Switch …

A central object in the computational studies of rare events is the committor function. Though costly to compute, the committor function encodes complete mechanistic information of the processes involving rare events, including reaction…

Computing solutions to partial differential equations using the fast Fourier transform can lead to unwanted oscillatory behavior. Due to the periodic nature of the discrete Fourier transform, waves that leave the computational domain on one…

We discuss the efficiency of the so-called parallel tempering method to equilibrate glassy systems also at low temperatures. The main focus is on two structural glass models, SiO_2 and a Lennard-Jones system, but we also investigate a fully…

We develop a general perturbative theory of finite-coupling quantum thermometry up to second order in probe-sample interaction. By assumption, the probe and sample are in thermal equilibrium, so the probe is described by the mean-force…

Temperature scaling is a simple method that allows to control the uncertainty of probabilistic models. It is mostly used in two contexts: improving the calibration of classifiers and tuning the stochasticity of large language models (LLMs).…

We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and…

As one of the most robust global optimization methods, simulated annealing has received considerable attention, with many variations that attempt to improve the cooling schedule. This paper introduces a variant of simulated annealing that…

Recently, gradient-based discrete sampling has emerged as a highly efficient, general-purpose solver for various combinatorial optimization (CO) problems, achieving performance comparable to or surpassing the popular data-driven approaches.…

We propose a method, Temperature Integration, which allows an efficient calculation of free energy differences between two systems of interest, with the same degrees of freedom, which may have rough energy landscapes. The method is based on…

Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…

Inference-time alignment techniques offer a lightweight alternative or complement to costly reinforcement learning, while enabling continual adaptation as alignment objectives and reward targets evolve. Existing theoretical analyses justify…

We apply adaptive feedback for the partial refrigeration of a mechanical resonator, i.e. with the aim to simultaneously cool the classical thermal motion of more than one vibrational degree of freedom. The feedback is obtained from a neural…

We propose a novel adaptive importance sampling scheme for Bayesian inversion problems where the inference of the variables of interest and the power of the data noise is split. More specifically, we consider a Bayesian analysis for the…

We propose a new mathematical tool for the study of transport properties of models for lattice vibrations in crystalline solids. By replication of dynamical degrees of freedom, we aim at a new dynamical system where the "local" dynamics can…

Developing scalable quantum algorithms to study finite-temperature physics of quantum many-body systems has attracted considerable interest due to recent advancements in quantum hardware. However, such algorithms in their present form…

We consider the problem of efficient inference of the Average Treatment Effect in a sequential experiment where the policy governing the assignment of subjects to treatment or control can change over time. We first provide a central limit…

The preparation of thermal equilibrium states is important for the simulation of condensed-matter and cosmology systems using a quantum computer. We present a method to prepare such mixed states with unitary operators, and demonstrate this…

Molecular dynamics simulations have emerged as a fundamental instrument for studying biomolecules. At the same time, it is desirable to perform simulations of a collection of particles under various conditions in which the molecules can…

Jamming is a common feature of out of equilibrium systems showing slow relaxation dynamics. Here we review our efforts in understanding jamming in granular materials using experiments and computer simulations. We first obtain an estimation…

This article presents and assesses a framework for estimating temperature fields in real time for food-freezing applications, significantly reducing computational load while ensuring accurate temperature monitoring, which represents a…