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We present a method for enhanced sampling of molecular dynamics simulations using stochastic resetting. Various phenomena, ranging from crystal nucleation to protein folding, occur on timescales that are unreachable in standard simulations.…

Chemical Physics · Physics 2023-02-09 Ofir Blumer , Shlomi Reuveni , Barak Hirshberg

Generative approaches to clustering provide information on geometric properties of clusters, whereas discriminative approaches provide boundaries between clusters. Ideas from both approaches are incorporated to present a fully unsupervised,…

Machine Learning · Statistics 2026-04-28 Mackenzie R. Neal , Paul D. McNicholas , Arthur White

Molecular simulations can provide microscopic insight into the physical and chemical driving forces of complex molecular processes. Despite continued advancement of simulation methodology, model errors may lead to inconsistencies between…

Chemical Physics · Physics 2016-02-12 Joseph F. Rudzinski , Kurt Kremer , Tristan Bereau

Iterative learning control (ILC) improves the performance of a repetitive system by learning from previous trials. ILC can be combined with Model Predictive Control (MPC) to mitigate non-repetitive disturbances, thus improving overall…

Systems and Control · Electrical Eng. & Systems 2025-03-26 Riccardo Zuliani , Efe C. Balta , Alisa Rupenyan , John Lygeros

Based on the theory of stochastic chemical kinetics, the inherent randomness and stochasticity of biochemical reaction networks can be accurately described by discrete-state continuous-time Markov chains. The analysis of such processes is,…

Numerical Analysis · Mathematics 2014-10-14 Andreychenko Alexander , Mikeev Linar , Wolf Verena

As we aim to control complex systems, use of a simulator in model-based reinforcement learning is becoming more common. However, it has been challenging to overcome the Reality Gap, which comes from nonlinear model bias and susceptibility…

Robotics · Computer Science 2017-05-16 Gilwoo Lee , Siddhartha S. Srinivasa , Matthew T. Mason

Stochastic computing (SC) is a high density, low-power computation technique which encodes values as unary bitstreams instead of binary-encoded (BE) values. Practical SC implementations require deterministic or pseudo-random number…

Emerging Technologies · Computer Science 2019-02-28 Vincent T. Lee , Samuel Archibald Elliot , Armin Alaghi , Luis Ceze

In the realm of big data, discerning patterns in nonlinear systems affected by external control inputs is increasingly challenging. Our approach blends the coarse-graining strengths of centroid-based unsupervised clustering with the clarity…

Fluid Dynamics · Physics 2023-12-25 Nitish Arya , Aditya G. Nair

Finite mixtures are a cornerstone of Bayesian modelling, and it is well-known that sampling from the resulting posterior distribution can be a hard task. In particular, popular reversible Markov chain Monte Carlo schemes are often slow to…

Computation · Statistics 2025-10-06 Filippo Ascolani , Giacomo Zanella

We describe an inference task in which a set of timestamped event observations must be clustered into an unknown number of temporal sequences with independent and varying rates of observations. Various existing approaches to multi-object…

Artificial Intelligence · Computer Science 2013-09-20 Dan Stowell , Mark D. Plumbley

We propose and show the efficacy of a new method to address generic inverse problems. Inverse modeling is the task whereby one seeks to determine the control parameters of a natural system that produce a given set of observed measurements.…

Machine Learning · Computer Science 2023-08-15 Gregory P. Spell , Simiao Ren , Leslie M. Collins , Jordan M. Malof

Although the applications of Non-Homogeneous Poisson Processes to model and study the threshold overshoots of interest in different time series of measurements have proven to provide good results, they needed to be complemented with an…

Applications · Statistics 2023-09-15 Biviana Marcela Suárez-Sierra , Arrigo Coen , Carlos Alberto Taimal

Parameter estimation for discretely observed Markov processes is a challenging problem. However, simulation of Markov processes is straightforward using the Gillespie algorithm. We exploit this ease of simulation to develop an effective…

Computation · Statistics 2014-04-17 Peter Neal

We study the problem of learning a directed acyclic graph from data generated according to an additive, non-linear structural equation model with Gaussian noise. We express each non-linear function through a basis expansion, and derive a…

Methodology · Statistics 2025-11-27 Xiaozhu Zhang , Nir Keret , Ali Shojaie , Armeen Taeb

Motivated by techniques developed in recent progress on lower bounds for sublinear time algorithms (Behnezhad, Roghani and Rubinstein, STOC 2023, FOCS 2023, and STOC 2024) we introduce and study a new class of randomized algorithmic…

Data Structures and Algorithms · Computer Science 2026-03-19 Amir Azarmehr , Soheil Behnezhad , Alma Ghafari , Madhu Sudan

We consider the problem of clustering grouped data with possibly non-exchangeable groups whose dependencies can be characterized by a known directed acyclic graph. To allow the sharing of clusters among the non-exchangeable groups, we…

Mixed-integer model predictive control (MI-MPC) requires the solution of a mixed-integer quadratic program (MIQP) at each sampling instant under strict timing constraints, where part of the state and control variables can only assume a…

Optimization and Control · Mathematics 2019-03-22 Pedro Hespanhol , Rien Quirynen , Stefano Di Cairano

Model predictive control (MPC) of hybrid dynamical systems is challenging because the associated optimization problem is nonsmooth and the resulting feedback law is discontinuous. This paper develops real-time MPC algorithms for nonlinear…

Optimization and Control · Mathematics 2026-04-21 Armin Nurkanović , Anton Pozharskiy , Moritz Diehl

Reversible logic circuits have been historically motivated by theoretical research in low-power electronics as well as practical improvement of bit-manipulation transforms in cryptography and computer graphics. Recently, reversible circuits…

Emerging Technologies · Computer Science 2013-03-21 Mehdi Saeedi , Igor L. Markov

We expose in a tutorial fashion the mechanisms which underlie the synthesis of optimization algorithms based on dynamic integral quadratic constraints. We reveal how these tools from robust control allow to design accelerated gradient…

Optimization and Control · Mathematics 2023-09-18 Carsten W. Scherer , Christian Ebenbauer , Tobias Holicki