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Recent progress in machine learning has sparked increased interest in utilizing this technology to predict the outcomes of chemical reactions. The ultimate aim of such endeavors is to develop a universal model that can predict products for…

Chemical Physics · Physics 2025-07-03 Daniel Julian , Jesús Pérez-Ríos

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

Chemical Physics · Physics 2024-09-27 Frederik Ø. Kjeldal , Janus J. Eriksen

Model Predictive Control (MPC) is a state-of-the-art (SOTA) control technique which requires solving hard constrained optimization problems iteratively. For uncertain dynamics, analytical model based robust MPC imposes additional…

Robotics · Computer Science 2023-02-27 Sourav Sanyal , Kaushik Roy

Model Predictive Control (MPC) is an enabling technology in applications requiring controlling physical processes in an optimized way under constraints on inputs and outputs. However, in MPC closed-loop performance is pushed to the limits…

Optimization and Control · Mathematics 2019-05-06 Dario Piga , Marco Forgione , Simone Formentin , Alberto Bemporad

In Europe, balance responsible parties can deliberately take out-of-balance positions to support transmission system operators (TSOs) in maintaining grid stability and earn profit, a practice called implicit balancing. Model predictive…

Systems and Control · Electrical Eng. & Systems 2026-04-03 Seyed Soroush Karimi Madahi , Kenneth Bruninx , Bert Claessens , Chris Develder

Model Predictive Control (MPC) can efficiently control constrained systems in real-time applications. MPC feedback law for a linear system with linear inequality constraints can be explicitly computed off-line, which results in an off-line…

Systems and Control · Computer Science 2016-06-13 Andrew Knyazev , Peizhen Zhu , Stefano Di Cairano

Model predictive control (MPC) anticipates future events to take appropriate control actions. Nonlinear MPC (NMPC) describes systems with nonlinear models and/or constraints. Continuation MPC, suggested by T.~Ohtsuka in 2004, uses…

Optimization and Control · Mathematics 2016-06-13 Andrew Knyazev , Alexander Malyshev

Buildings sector is one of the major consumers of energy in the United States. The buildings HVAC (Heating, Ventilation, and Air Conditioning) systems, whose functionality is to maintain thermal comfort and indoor air quality (IAQ), account…

Systems and Control · Electrical Eng. & Systems 2021-03-24 Chi Zhang , Sanmukh R. Kuppannagari , Rajgopal Kannan , Viktor K. Prasanna

This paper deals with the analysis and synthesis of a model predictive control (MPC) strategy used in connection with level control in conically shaped industrial liquid storage tanks. The MPC is based on a dynamical non-linear model…

Systems and Control · Computer Science 2018-10-03 Martin Klaučo , Ľuboš Čirka

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…

Machine Learning · Computer Science 2017-06-14 Justin Gilmer , Samuel S. Schoenholz , Patrick F. Riley , Oriol Vinyals , George E. Dahl

Many analyses in particle and nuclear physics use simulations to infer fundamental, effective, or phenomenological parameters of the underlying physics models. When the inference is performed with unfolded cross sections, the observables…

Data Analysis, Statistics and Probability · Physics 2024-09-19 Owen Long , Benjamin Nachman

Proactive maintenance strategies, such as Predictive Maintenance (PdM), play an important role in the operation of Nuclear Power Plants (NPPs), particularly due to their capacity to reduce offline time by preventing unexpected shutdowns…

Prediction models based on deep neural networks are increasingly gaining attention for fast and accurate virtual screening systems. For decision makings in virtual screening, researchers find it useful to interpret an output of…

Machine Learning · Computer Science 2020-03-18 Soojung Yang , Kyung Hoon Lee , Seongok Ryu

This paper presents a novel approach for constructing neural networks which model charged particle beam dynamics. In our approach, the Taylor maps arising in the representation of dynamics are mapped onto the weights of a polynomial neural…

Neural and Evolutionary Computing · Computer Science 2020-07-08 Andrei Ivanov , Ilya Agapov

Robust control design for quantum systems is a challenging and key task for practical technology. In this work, we apply neural networks to learn the control problem for the semiclassical Schr\"odinger equation, where the control variable…

Numerical Analysis · Mathematics 2023-05-31 Yating Wang , Liu Liu

This paper presents a comprehensive overview of data-driven model predictive control, highlighting state-of-the-art methodologies and their numerical implementation. The discussion begins with a brief review of conventional model predictive…

Systems and Control · Electrical Eng. & Systems 2025-10-14 Midhun T. Augustine

Biochemical networks are used in computational biology, to model the static and dynamical details of systems involved in cell signaling, metabolism, and regulation of gene expression. Parametric and structural uncertainty, as well as…

Molecular Networks · Quantitative Biology 2014-10-15 Ovidiu Radulescu , Alexander N. Gorban , Andrei Zinovyev , Vincent Noel

This work concerns the application of physics-informed neural networks to the modeling and control of complex robotic systems. Achieving this goal required extending Physics Informed Neural Networks to handle non-conservative effects. We…

Robotics · Computer Science 2023-07-07 Jingyue Liu , Pablo Borja , Cosimo Della Santina

Control of complex systems involves both system identification and controller design. Deep neural networks have proven to be successful in many identification tasks, however, from model-based control perspective, these networks are…

Optimization and Control · Mathematics 2019-02-28 Yize Chen , Yuanyuan Shi , Baosen Zhang

Model Predictive Control in buildings can significantly reduce their energy consumption. The cost and effort necessary for creating and maintaining first principle models for buildings make data-driven modelling an attractive alternative in…

Systems and Control · Electrical Eng. & Systems 2020-11-30 Felix Bünning , Adrian Schalbetter , Ahmed Aboudonia , Mathias Hudoba de Badyn , Philipp Heer , John Lygeros