Results 81 to 90 of about 338,538 (315)

DiffMC‐Gen: A Dual Denoising Diffusion Model for Multi‐Conditional Molecular Generation

Advanced Science, EarlyView.
DiffMC‐Gen, a dual‐diffusion model for 2D and 3D molecular generation, simultaneously optimizes multiple key objectives across the drug design process, enabling the generation of novel, target‐specific small‐molecule ligands with high therapeutic potential.
Yuwei Yang, Shukai Gu, Bo Liu, Xiaoqing Gong, Ruiqiang Lu, Jiayue Qiu, Xiaojun Yao, Huanxiang Liu   +7 more
wiley   +1 more source

Distance between configurations in Markov chain Monte Carlo simulations

Journal of High Energy Physics, 2017
For a given Markov chain Monte Carlo algorithm we introduce a distance between two configurations that quantifies the difficulty of transition from one configuration to the other configuration.
Masafumi Fukuma, Nobuyuki Matsumoto, Naoya Umeda   +2 more
doaj   +1 more source

Towards derandomising Markov chain Monte Carlo

2023 IEEE 64th Annual Symposium on Foundations of Computer Science (FOCS), 2023
We present a new framework to derandomise certain Markov chain Monte Carlo (MCMC) algorithms. As in MCMC, we first reduce counting problems to sampling from a sequence of marginal distributions. For the latter task, we introduce a method called coupling towards the past that can, in logarithmic time, evaluate one or a constant number of variables from ...
Feng, Weiming, Guo, Heng, Wang, Chunyang, Wang, Jiaheng, Yin, Yitong   +4 more
openaire   +2 more sources

Error bounds for computing the expectation by Markov chain Monte Carlo [PDF]

Monte Carlo Methods and Applications. Volume 16, Issue 3-4, Pages 323-342, 2010, 2009
We study the error of reversible Markov chain Monte Carlo methods for approximating the expectation of a function. Explicit error bounds with respect to different norms of the function are proven. By the estimation the well known asymptotical limit of the error is attained, i.e. there is no gap between the estimate and the asymptotical behavior.
arxiv   +1 more source

Markov chain Monte Carlo estimation of quantiles [PDF]

Electronic Journal of Statistics, 2014
We consider quantile estimation using Markov chain Monte Carlo and establish conditions under which the sampling distribution of the Monte Carlo error is approximately Normal. Further, we investigate techniques to estimate the associated asymptotic variance, which enables construction of an asymptotically valid interval estimator.
Doss, Charles R., Flegal, James M., Jones, Galin L., Neath, Ronald C.   +3 more
openaire   +3 more sources

Generative Inverse Design of Metamaterials with Functional Responses by Interpretable Learning

Advanced Intelligent Systems, EarlyView.
This work introduces random‐forest‐based interpretable generative inverse design (RIGID), a new single‐shot inverse design method for metamaterials using interpretable machine learning and Markov chain Monte Carlo sampling. Once trained on a small dataset, RIGID can estimate the likelihood of designs achieving target behaviors (e.g., wave‐based ...
Wei (Wayne) Chen, Rachel Sun, Doksoo Lee, Carlos M. Portela, Wei Chen   +4 more
wiley   +1 more source

On Geometric Ergodicity of Skewed - SVCHARME models

, 2012
Markov Chain Monte Carlo is repeatedly used to analyze the properties of intractable distributions in a convenient way. In this paper we derive conditions for geometric ergodicity of a general class of nonparametric stochastic volatility models with ...
Asai, Bhattacharia, Bhattacharia, Caporin, Cappuccio, Danielsson, Danielsson, Geweke, Glosten, Hansen, Harvey, Harvey, Harvey, Hull, Jacquier, Jerzy P. Rydlewski, Kalimipalli, Lee, Małgorzata Snarska, McAleer, Meyn, Nelson, Rohan, Selçuk, Shephard, Shephard, So, Stockis, Taylor, Tsiotas, Wang, Wiggins   +31 more
core   +1 more source

Effects of spatially heterogeneous lakeside development on nearshore biotic communities in a large, deep, oligotrophic lake

Limnology and Oceanography, Volume 67, Issue 12, Page 2649-2664, December 2022., 2022
Abstract Sewage released from lakeside development can reshape ecological communities. Nearshore periphyton can rapidly assimilate sewage‐associated nutrients, leading to increases of filamentous algal abundance, thus altering both food abundance and quality for grazers.
Michael F. Meyer, Ted Ozersky, Kara H. Woo, Kirill Shchapov, Aaron W. E. Galloway, Julie B. Schram, Emma J. Rosi, Daniel D. Snow, Maxim A. Timofeyev, Dmitry Yu. Karnaukhov, Matthew R. Brousil, Stephanie E. Hampton   +11 more
wiley   +1 more source

Hybrid Censoring Schemes with Mixture Gamma Failure Distribution

Journal of Mathematics, 2021
Censoring schemes have received much attention over the past decades. Hybrid censoring schemes are censoring schemes mixed of type-I (T-1) and type-II (T-2) censoring schemes, a most popular area of study in life-testing or reliability experiments.
Hassan M. Aljohani, Nada M. Alfaer
doaj   +1 more source

Development of PV hosting-capacity prediction method based on Markov Chain for high PV penetration with utility-scale battery storage on low-voltage grid

International Journal of Sustainable Energy, 2023
The previous stochastic hosting capacity prediction method using the Monte Carlo method for high photovoltaic (PV) penetration with a battery energy storage system (BESS) required a large number of computations to achieve the expected accuracy.
Wijaya Yudha Atmaja, Sarjiya, Lesnanto Multa Putranto   +2 more
doaj   +1 more source