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In this work, the development and implementation of the effective stochastic potential (ESP) method is presented to perform efficient conformational sampling of molecules. The overarching goal of this work is to alleviate the computational…

Chemical Physics · Physics 2018-08-01 Jeremy A. Scher , Michael G. Bayne , Amogh Srihari , Shikha Nangia , Arindam Chakraborty

Accurate surrogate construction for PDE-driven high-dimensional rare-event simulation is challenging when performance evaluations are expensive. Since a globally accurate surrogate may require many high-fidelity evaluations, adaptive…

Numerical Analysis · Mathematics 2026-05-18 Zhiwei Gao , George Karniadakis

This paper reports on continuing research into the modelling of an order picking process within a Crossdocking distribution centre using Simulation Optimisation. The aim of this project is to optimise a discrete event simulation model and…

Artificial Intelligence · Computer Science 2010-07-05 Adrian Adewunmi , Uwe Aickelin

Cross-classified data frequently arise in scientific fields such as education, healthcare, and social sciences. A common modeling strategy is to introduce crossed random effects within a regression framework. However, this approach often…

Methodology · Statistics 2025-07-22 Shota Takeishi , Shonosuke Sugasawa

We introduce MESSY estimation, a Maximum-Entropy based Stochastic and Symbolic densitY estimation method. The proposed approach recovers probability density functions symbolically from samples using moments of a Gradient flow in which the…

Machine Learning · Computer Science 2024-02-13 Tony Tohme , Mohsen Sadr , Kamal Youcef-Toumi , Nicolas G. Hadjiconstantinou

The presence of erratic or unstable paths in standard kinetic Monte Carlo simulations significantly undermines the accurate simulation and sampling of transition pathways. While typically reliable methods, such as the Gillespie algorithm,…

Statistical Mechanics · Physics 2024-12-03 Elad Korngut , Ohad Vilk , Michael Assaf

Sequential importance sampling algorithms have been defined to estimate likelihoods in models of ancestral population processes. However, these algorithms are based on features of the models with constant population size, and become…

Statistics Theory · Mathematics 2016-03-24 Coralie Merle , Raphaël Leblois , François Rousset , Pierre Pudlo

This work focuses on off-policy evaluation (OPE) with function approximation in infinite-horizon undiscounted Markov decision processes (MDPs). For MDPs that are ergodic and linear (i.e. where rewards and dynamics are linear in some known…

Machine Learning · Computer Science 2020-06-24 Nevena Lazic , Dong Yin , Mehrdad Farajtabar , Nir Levine , Dilan Gorur , Chris Harris , Dale Schuurmans

We present an information-theoretic framework for discrete diffusion models that yields principled estimators of log-likelihood using score-matching losses. Inspired by the I-MMSE identity for the Gaussian setup, we derive analogous results…

Machine Learning · Computer Science 2025-10-29 Moongyu Jeon , Sangwoo Shin , Dongjae Jeon , Albert No

A rare event is defined by a low probability of occurrence. Accurate estimation of such small probabilities is of utmost importance across diverse domains. Conventional Monte Carlo methods are inefficient, demanding an exorbitant number of…

Machine Learning · Computer Science 2023-10-31 Zhenggqi Gao , Dinghuai Zhang , Luca Daniel , Duane S. Boning

Many offline unsupervised change point detection algorithms rely on minimizing a penalized sum of segment-wise costs. We extend this framework by proposing to minimize a sum of discrepancies between segments. In particular, we propose to…

Machine Learning · Computer Science 2020-09-04 Aurélien Serre , Didier Chételat , Andrea Lodi

Semi-supervised clustering techniques have emerged as valuable tools for leveraging prior information in the form of constraints to improve the quality of clustering outcomes. Despite the proliferation of such methods, the ability to…

Machine Learning · Computer Science 2023-12-19 Guangjie Zeng , Hao Peng , Angsheng Li , Zhiwei Liu , Runze Yang , Chunyang Liu , Lifang He

Sequence-to-Sequence (Seq2Seq) models have achieved encouraging performance on the dialogue response generation task. However, existing Seq2Seq-based response generation methods suffer from a low-diversity problem: they frequently generate…

Information Retrieval · Computer Science 2019-02-26 Shaojie Jiang , Pengjie Ren , Christof Monz , Maarten de Rijke

In the field of inverse estimation for systems modeled by partial differential equations (PDEs), challenges arise when estimating high- (or even infinite-) dimensional parameters. Typically, the ill-posed nature of such problems…

Computational Engineering, Finance, and Science · Computer Science 2024-08-30 Yankun Hong , Harshit Bansal , Karen Veroy

Certain classes of CUR algorithms, also referred to as cross or pseudoskeleton algorithms, are widely used for low-rank matrix approximation when direct access to all matrix entries is costly. Their key advantage lies in constructing a…

Numerical Analysis · Mathematics 2025-10-02 Grishma Palkar , Hessam Babaee

Complex event processing systems process the input event streams on-the-fly. Since input event rate could overshoot the system's capabilities and results in violating a defined latency bound, load shedding is used to drop a portion of the…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-02-17 Ahmad Slo , Sukanya Bhowmik , Kurt Rothermel

This paper presents a novel Importance Sampling (IS) scheme for estimating distribution tails of performance measures modeled with a rich set of tools such as linear programs, integer linear programs, piecewise linear/quadratic objectives,…

Machine Learning · Statistics 2023-07-11 Anand Deo , Karthyek Murthy

Multiple importance sampling (MIS) is an increasingly used methodology where several proposal densities are used to approximate integrals, generally involving target probability density functions. The use of several proposals allows for a…

Statistics Theory · Mathematics 2022-07-12 Rahul Mukerjee , Víctor Elvira

We propose iterative proportional scaling (IPS) via decomposable submodels for maximizing likelihood function of a hierarchical model for contingency tables. In ordinary IPS the proportional scaling is performed by cycling through the…

Statistics Theory · Mathematics 2009-01-27 Yushi Endo , Akimichi Takemura

We analyse the splitting algorithm performance in the estimation of rare event probabilities and this in a discrete multidimensional framework. For this we assume that each threshold is partitioned into disjoint subsets and the probability…

Probability · Mathematics 2016-10-10 Agnès Lagnoux , Pascal Lezaud
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