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Metropolis Algorithm

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The Metropolis Algorithm is a stochastic method used in statistical mechanics and computational physics for generating samples from a probability distribution. It employs a Markov chain to explore the state space, accepting or rejecting new states based on a probability that depends on the energy difference between states, ensuring convergence to the desired distribution.
lightbulbAbout this topic
The Metropolis Algorithm is a stochastic method used in statistical mechanics and computational physics for generating samples from a probability distribution. It employs a Markov chain to explore the state space, accepting or rejecting new states based on a probability that depends on the energy difference between states, ensuring convergence to the desired distribution.

Key research themes

1. How can adaptive and parallel extensions improve the efficiency and convergence of Metropolis and Multiple Try Metropolis algorithms?

The classical Metropolis algorithm, while foundational in Markov Chain Monte Carlo (MCMC) sampling, often suffers from slow convergence and poor exploration in complex or high-dimensional problems. Recent research has investigated algorithmic extensions, including adaptive proposal distributions and parallel or interacting chains, to enhance convergence speed, reduce the number of required iterations, and better explore multimodal target distributions. Understanding these adaptations is critical for advancing applicability in computationally demanding statistical and applied problems.

Key finding: The authors introduce the SCEM-UA algorithm combining the Metropolis sampler with controlled random search and competitive evolution within multiple complexes that shuffle to adaptively update the proposal distribution.... Read more
Key finding: This work rigorously analyzes flexibility in the design of Multiple Try Metropolis (MTM) algorithms, allowing for multiple candidate draws from different proposal distributions with generic weighting functions. The authors... Read more
Key finding: The study identifies problematic scenarios in standard MTM algorithms where increasing the number of tries paradoxically degrades performance, particularly with a single random-walk proposal. The authors propose practical... Read more
Key finding: The paper introduces Orthogonal MCMC (O-MCMC), a class of parallel MCMC algorithms combining independent parallel random-walk chains (vertical) with horizontal MCMC updates that exploit the entire ensemble to guide... Read more
Key finding: Proposes an improved adaptive MCMC algorithm to efficiently sample from univariate full-conditionals within Gibbs sampling, overcoming incomplete adaptation problems of Adaptive Rejection Metropolis Sampling (ARMS). The... Read more

2. What are the advances in variance reduction and robustness techniques for Metropolis-Hastings algorithms?

Variance reduction and robustness to tuning are pivotal challenges affecting the practical efficiency of Metropolis-Hastings samplers. Novel theoretical frameworks and algorithmic modifications aim to reduce autocorrelation, lower asymptotic variance, and mitigate sensitivity to proposal scales, especially in high-dimensional and heterogeneous scenarios. These advances facilitate more reliable and faster convergence to target distributions, broadening applicable domains, including complex Bayesian inference problems.

Key finding: Introduces a post-processing estimator for Random Walk Metropolis and Metropolis-adjusted Langevin algorithms that achieves significant variance reduction with negligible additional cost. The method leverages approximate... Read more
Key finding: Provides rigorous analysis showing that spectral gaps of gradient-based MCMC samplers (e.g., Langevin, Hamiltonian Monte Carlo) decay exponentially with mismatch between target and proposal scales, indicating high sensitivity... Read more
Key finding: Studies the class of first-order locally-balanced Metropolis-Hastings samplers, including the Metropolis-Adjusted Langevin Algorithm and the Barker proposal. The paper establishes a universal optimal acceptance rate of 57%... Read more
Key finding: Demonstrates that the zero-temperature Metropolis Monte Carlo algorithm can train neural networks comparably to gradient descent, including in high-dimensional parameter spaces where gradient signals vanish. The paper... Read more

3. How do non-standard formulations and envelopes improve Metropolis-based sampling for non-smooth and big data problems?

Many real-world applications require Metropolis-Hastings algorithms to handle nonsmooth target distributions or massive datasets where classical methods become infeasible. Variants incorporating smoothing via envelopes (e.g., Moreau-Yoshida, forward-backward) and bootstrap approximations enable tractable and convergent sampling under these challenging conditions. These methodological innovations maintain desirable properties such as MAP estimators or scalability while providing theoretical guarantees and practical efficiency.

Key finding: Proposes the bootstrap Metropolis-Hastings (BMH) algorithm which replaces the full-data log-likelihood with a Monte Carlo average over multiple bootstrap samples computed in parallel. This approach avoids scanning the entire... Read more
Key finding: Introduces the use of the forward-backward (FB) envelope to smooth non-smooth, compactly supported log-concave densities for Langevin-based sampling. Compared with Moreau-Yoshida envelopes, the FB envelope maintains the MAP... Read more

All papers in Metropolis Algorithm

In this paper gaze shifts are considered as a realization of a stochastic process with non-local transition probabilities in a saliency ÿeld that represents a landscape upon which a constrained random walk is performed. The search is... more
We update a one-dimensional chain of Ising spins of length L with algorithms which are parameterized by the probability p for a certain site to get updated in one time step. The result of the update event itself is determined by the... more
Bayesian inference of posterior parameter distributions has become widely used in hydrological modeling to estimate the associated modeling uncertainty. The classical underlying statistical model assumes a Gaussian modeling error with... more
A new approach to determination of the equilibrium magnetization in discrete model of a ferromagnetic is presented. Solving this problem is reduced to a system of linear inhomogeneous equations with Lagrange multipliers. The possibility... more
In this work we present a thorough analysis of the phase transitions that occur in a ferromagnetic 2D Ising model, with only nearest-neighbors interactions, in the framework of the Tsallis nonextensive statistics. We performed Monte Carlo... more
We investigate the approach to stable and metastable equilibrium in Ising models using a cluster representation. The distribution of nucleation times is determined using the Metropolis algorithm and the corresponding φ 4 model using... more
A correct estimate of the size distribution (i.e., median diameter D and geometric standard deviation σ) of the magnetic nanocrystals (MNCs) embedded in magnetic multicore particles is a necessity in most applications relying on the... more
In this paper, a Monte Carlo simulation is carried out to evaluate the equilibrium magnetization of magnetic multi-core nanoparticles in a liquid and subjected to a static magnetic field. The particles contain a magnetic multi-core... more
In this work we have analyzed the magnetocaloric effect (MCE) from the Tsallis thermostatistics formalism (TTF) point of view. The problem discussed here is a two level system MCE. We have calculated, both analytically and numerically,... more
The Population-Based Incremental Learning (PBIL) algorithm is a method that combines the mechanism of genetic algorithm with the simple competitive learning, creating an important tool to be used in the optimization of numeric functions... more
Here is presented an engineering optimization tool based on a genetic algorithm, implemented according to the method proposed in recent work that has demonstrated the feasibility of the use of this technique in nuclear reactor core... more
Using existing theory on efficient jumping rules and on adaptive MCMC, we construct and demonstrate the effectiveness of a workable scheme for improving the efficiency of Metropolis algorithms. A good choice of the proposal distribution... more
Using existing theory on efficient jumping rules and on adaptive MCMC, we construct and demonstrate the effectiveness of a workable scheme for improving the efficiency of Metropolis algorithms. A good choice of the proposal distribution... more
A protein chain such as aspartic acid protease is described by a specific sequence of 99 residues each with its own specific characteristics. In a coarse-grained description, the backbone of a protein chain is described by nodes tethered... more
A coarse-grained computer simulation model is used to investigate the multi-scale structures of a histone H3.1, a protein with 136 residues in an effective solvent medium. The protein chain consisting of residues (nodes) tethered together... more
of the clay sheet is limited even in the ex-foliated state in some solvent media. A coarse grained model is used to investigate dynamics and conformation of a flexible sheet to model such a clay platelet in an effective solvent medium on... more
modes to propagate. While the motion of the centre of mass provides global dynamics of the membrane, movement of an interior node is crucial in understanding the segmental mode dynamics. Characteristic of sheet is controlled by node-node... more
Time domain reflectometry (TDR) has become one of the standard methods for the measurement of the temporal and spatial distribution of water saturation in soils. Current waveform analysis methodology gives a measurement of the average... more
Mississippi-A coarse-grained model was used to predict the self-organization of a cationic oligopeptide, KSL (sequence, KKVVFKVKFK) in phosphate buffer. Monte Carlo simulations consisted of a range of peptides concentrations (C KSL =... more
chain, all of the 20 amino acid residues can be broadly divided into three groups, hydrophobic (H), polar (P), and electrostatic (E). A protein can be described by tethered nodes in a chain with a node representing the amino acid group.... more
Can a layer of stacked sheets (coarse grained description of clay platelets) exfoliate in a given solvent? Computer simulations are performed to address this question with a stacked layer of four sheets. A sheet is described by a set of... more
Mississippi-Effects of the quality of solvent and temperature on the exfoliation of a layered platelets and intercalation of solvent are studied by a Monte Carlo simulation. A platelet is modeled by square sheet consisting of nodes... more
Mississippi-A coarse-grained model is used to study the self-assembly of active sites in a DNA (chromatin) chain. The chromosome is described by a bond-fluctuating chain of two types of nodes A (interacting) and B (non-interacting),... more
B. Bonds may also be formed between H and A when A is considered reactive. Growth of the film thickness (h) and surface roughness (W) are studied at a range of temperature (T). With non-reactive A, the saturated film thickness (h s) and... more
modes to propagate. While the motion of the centre of mass provides global dynamics of the membrane, movement of an interior node is crucial in understanding the segmental mode dynamics. Characteristic of sheet is controlled by node-node... more
Computer simulations are performed to study the polymerization behavior of olefins and acrylates in an effective solvent, a coarse description for vegetable oil derived macromonomers (VOMMs) in solution. Olefin (A) and acrylate (B) are... more
Mississippi-We consider a porous medium with a slit on a discrete lattice of size L x × L y × L z. The porous matrix is generated by a random distribution of immobile barriers on a fraction of the lattice sites. A longitudinal slit of... more
flow, and self-organizing structures are studied in a mixture of two immiscible components (A,B) driven by hydrostatic bias from a reservoir source. We consider a cubic lattice with an open top end and a source of particles at the bottom.... more
and distribution of a stack of clay platelets in a matrix of homo-polymers of residues. The set of residue monomers is selected from a clay binding peptide (M 1) 1. The length of homopolymer is same as that the peptide M 1. Clay platelet... more
A protein chain such as aspartic acid protease is described by a specific sequence of 99 residues each with its own specific characteristics. In a coarse-grained description, the backbone of a protein chain is described by nodes tethered... more
Mississippi-Response of the density profile of constituents in a driven flow through a porous medium with a vertical fault slit is studied by an interacting lattice gas model on a cubic lattice. The porous medium with a source of fluid... more
Computer simulations are performed to study the polymerization behavior in a mixture of bifunctional groups such as olefins ͑A͒ and acrylates ͑B͒ in an effective solvent ͑a coarse description for vegetable oil derived macromonomers... more
Effects of the quality of a solvent on the sol-to-gel transition are studied by a computer simulation model. A nearest neighbor interaction of strength J between the polymeric units is introduced to control the quality of the solvent. The... more
Regions of a reconstituted cylinder of quartz sediment (5.9 cm diameter x 13 cm long) from the Northern Gulf of Mexico were sub-sampled as 6.5 mm diameter cylinders. Images of sub-samples were made from x-ray micro-focus computed... more
flow, and self-organizing structures are studied in a mixture of two immiscible components (A,B) driven by hydrostatic bias from a reservoir source. We consider a cubic lattice with an open top end and a source of particles at the bottom.... more
Mississippi-We consider a porous medium with a slit on a discrete lattice of size L x × L y × L z. The porous matrix is generated by a random distribution of immobile barriers on a fraction of the lattice sites. A longitudinal slit of... more
A protein chain such as aspartic acid protease is described by a specific sequence of 99 residues each with its own specific characteristics. In a coarse-grained description, the backbone of a protein chain is described by nodes tethered... more
Mississippi-We consider a stack (layer) of four sheets in host matrix of mobile polymer chains and solvent particles and study their exfoliation and dispersion on a discrete lattice. Sheets and chains are created by tethering particles... more
Mississippi-Effects of the quality of solvent and temperature on the exfoliation of a layered platelets and intercalation of solvent are studied by a Monte Carlo simulation. A platelet is modeled by square sheet consisting of nodes... more
A coarse-grained computer simulation model is used to investigate the multi-scale structures of a histone H3.1, a protein with 136 residues in an effective solvent medium. The protein chain consisting of residues (nodes) tethered together... more
In this thesis, a coarse-grained computer simulation model is presented to study the film growth and macroscopic morphological feature (film thickness, surface roughness and longitudinal constituent density profile) in a multi-component... more
We study film formation with reactive hydrophobic (H) and polar (P) components in evaporating aqueous (A) solution by Monte Carlo simulation to model the polyurethane film growth. Each component is represented by mobile particles with... more
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