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Small integration time steps limit molecular dynamics (MD) simulations to millisecond time scales. Markov state models (MSMs) and equation-free approaches learn low-dimensional kinetic models from MD simulation data by performing…

Computational Physics · Physics 2020-07-03 Hythem Sidky , Wei Chen , Andrew L. Ferguson

The analysis of mixed data has been raising challenges in statistics and machine learning. One of two most prominent challenges is to develop new statistical techniques and methodologies to effectively handle mixed data by making the data…

Machine Learning · Computer Science 2017-08-21 Tu Dinh Nguyen , Truyen Tran , Dinh Phung , Svetha Venkatesh

Recent years have seen rapid advances in the data-driven analysis of dynamical systems based on Koopman operator theory and related approaches. On the other hand, low-rank tensor product approximations -- in particular the tensor train (TT)…

Numerical Analysis · Mathematics 2021-08-11 Feliks Nüske , Patrick Gelß , Stefan Klus , Cecilia Clementi

This article proposes a collision risk anticipation method based on short-term prediction of the agents position. A Long Short-Term Memory (LSTM) model, trained on past trajectories, is used to estimate the next position of each robot. This…

Artificial Intelligence · Computer Science 2025-08-12 Olivier Poulet , Frédéric Guinand , François Guérin

We introduce a QPLEX Decision Process (QDP) as a model for dynamic control of queueing systems with non-stationary arrivals, general service distributions, and service-level chance constraints. QDPs integrate QPLEX, a computational modeling…

Optimization and Control · Mathematics 2026-05-19 Antonius B. Dieker , Steven T. Hackman , Zitong Wang , Yunhao Yan

Numerical methods based on matrix product states (MPSs) are currently the de facto standard for calculating the ground-state properties of (quasi-)one-dimensional quantum many-body systems. While the properties of the low-lying excitations…

Strongly Correlated Electrons · Physics 2025-04-16 Jesse J. Osborne , Ian P. McCulloch

Long-term time series forecasting plays an important role in various real-world scenarios. Recent deep learning methods for long-term series forecasting tend to capture the intricate patterns of time series by decomposition-based or…

Machine Learning · Computer Science 2023-06-13 Xing Wang , Zhendong Wang , Kexin Yang , Junlan Feng , Zhiyan Song , Chao Deng , Lin zhu

We propose a Multi-step Screening Procedure (MSP) for the recovery of sparse linear models in high-dimensional data. This method is based on a repeated small penalty strategy that quickly converges to an estimate within a few iterations.…

Methodology · Statistics 2019-12-13 Yuehan Yang , Ji Zhu , Edward I. George

Given a Markov decision process (MDP), we seek to learn representations for a range of policies to facilitate behavior steering at test time. As policies of an MDP are uniquely determined by their occupancy measures, we propose modeling…

Machine Learning · Computer Science 2026-02-02 Beiming Li , Sergio Rozada , Alejandro Ribeiro

A promising way to improve the sample efficiency of reinforcement learning is model-based methods, in which many explorations and evaluations can happen in the learned models to save real-world samples. However, when the learned model has a…

Machine Learning · Computer Science 2022-09-14 Haoxin Lin , Yihao Sun , Jiaji Zhang , Yang Yu

The long-timescale behavior of complex dynamical systems can be described by linear Markov or Koopman models in a suitable latent space. Recent variational approaches allow the latent space representation and the linear dynamical model to…

Computational Physics · Physics 2019-12-17 Andreas Mardt , Luca Pasquali , Frank Noé , Hao Wu

The nature of clinical data makes it difficult to quickly select, tune and apply machine learning algorithms to clinical prognosis. As a result, a lot of time is spent searching for the most appropriate machine learning algorithms…

Machine Learning · Computer Science 2015-04-21 Kwetishe Joro Danjuma

This study investigates the contribution of Intrinsic Mode Functions (IMFs) derived from economic time series to the predictive performance of neural network models, specifically Multilayer Perceptrons (MLP) and Long Short-Term Memory…

Econometrics · Economics 2025-12-16 Pablo Hidalgo , Julio E. Sandubete , Agustín García-García

Machine Learning Operations (MLOps) is becoming a highly crucial part of businesses looking to capitalize on the benefits of AI and ML models. This research presents a detailed review of MLOps, its benefits, difficulties, evolutions, and…

Software Engineering · Computer Science 2023-06-01 A. I. Ullah Tabassam

Predictive Maintenance (PdM) is pivotal in Industry 4.0 and 5.0, proactively enhancing efficiency through accurate equipment Remaining Useful Life (RUL) prediction, thus optimizing maintenance scheduling and reducing unexpected failures and…

Artificial Intelligence · Computer Science 2025-06-23 Davide Frizzo , Francesco Borsatti , Gian Antonio Susto

We introduce a method based on matrix product states (MPS) for computing spectral functions of (quasi) one-dimensional spin chains, working directly in momentum space in the thermodynamic limit. We simulate the time evolution after applying…

Strongly Correlated Electrons · Physics 2022-06-08 Maarten Van Damme , Laurens Vanderstraeten

Numerical simulations are a powerful tool to study quantum systems beyond exactly solvable systems lacking an analytic expression. For one-dimensional entangled quantum systems, tensor network methods, amongst them Matrix Product States…

Quantum Gases · Physics 2018-02-28 Daniel Jaschke , Michael L. Wall , Lincoln D. Carr

Advancements in machine learning for molecular property prediction have improved accuracy but at the expense of higher computational cost and longer training times. Recently, the Joint Multi-domain Pre-training (JMP) foundation model has…

Machine Learning · Computer Science 2025-04-29 Yasir Ghunaim , Andrés Villa , Gergo Ignacz , Gyorgy Szekely , Motasem Alfarra , Bernard Ghanem

This paper proposes a computationally efficient methodology to predict the damage progression in solder contacts of electronic components using temperature-time curves. For this purpose, two machine learning algorithms, a Multilayer…

Machine Learning · Computer Science 2022-04-15 Stefan Muench , Darshankumar Bhat , Leonhard Heindel , Peter Hantschke , Mike Roellig , Markus Kaestner

The short-term forecasting of real-time locational marginal price (LMP) and network congestion is considered from a system operator perspective. A new probabilistic forecasting technique is proposed based on a multiparametric programming…

Applications · Statistics 2016-06-28 Yuting Ji , Robert J. Thomas , Lang Tong