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Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…

Materials Science · Physics 2023-04-26 Brenden W. Hamilton , Pilsun Yoo , Michael N. Sakano , Md Mahbubul Islam , Alejandro Strachan

Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…

Chemical Physics · Physics 2023-11-02 Shixin Xu , Robert Eisenberg , Zilong Song , Huaxiong Huang

One of the challenges in operating nuclear power plants is to decide the amount of fuel needed in a cycle. Large-scale nuclear power plants are designed to operate at base load, meaning that they are expected to always operate at full…

Machine Learning · Computer Science 2024-11-13 Muhammad Rizki Oktavian , Anirudh Tunga , Jonathan Nistor , James Tusar , J. Thomas Gruenwald , Yunlin Xu

Chemical reaction networks with generalized mass-action kinetics lead to power-law dynamical systems. As a simple example, we consider the Lotka reactions with two chemical species and arbitrary power-law kinetics. We study existence,…

Dynamical Systems · Mathematics 2022-09-14 Balázs Boros , Josef Hofbauer , Stefan Müller

Robust control of mechanical systems with multiple uncertainties remains a fundamental challenge, particularly when nonlinear dynamics and operating-condition variations are intricately intertwined. Although deep reinforcement learning…

Machine Learning · Computer Science 2026-03-11 Heisei Yonezawa , Ansei Yonezawa , Itsuro Kajiwara

Chemical reaction networks (CRNs) are foundational models for describing complex biochemical processes. We study noncompetitive CRNs, a class of networks whose static states are rate-independent, and that can implement ReLU neural networks.…

Molecular Networks · Quantitative Biology 2025-12-22 Louis Faul , Xavier Richard , Mary Betrisey , Christian Mazza

Deep Reinforcement Learning (DRL) is a subfield of machine learning for training autonomous agents that take sequential actions across complex environments. Despite its significant performance in well-known environments, it remains…

Reinforcement learning control of an underground loader is investigated in simulated environment, using a multi-agent deep neural network approach. At the start of each loading cycle, one agent selects the dig position from a depth camera…

Robotics · Computer Science 2021-09-22 Sofi Backman , Daniel Lindmark , Kenneth Bodin , Martin Servin , Joakim Mörk , Håkan Löfgren

A key challenge of continual reinforcement learning (CRL) in dynamic environments is to promptly adapt the RL agent's behavior as the environment changes over its lifetime, while minimizing the catastrophic forgetting of the learned…

Machine Learning · Computer Science 2023-05-25 Tiantian Zhang , Zichuan Lin , Yuxing Wang , Deheng Ye , Qiang Fu , Wei Yang , Xueqian Wang , Bin Liang , Bo Yuan , Xiu Li

Various functions of a network of excitable units can be enhanced if the network is in the `critical regime', where excitations are, on average, neither damped nor amplified. An important question is how can such networks self-organize to…

Disordered Systems and Neural Networks · Physics 2020-02-19 Yogesh S. Virkar , Juan G. Restrepo , Woodrow L. Shew , Edward Ott

Real-world autonomous decision-making systems, from robots to recommendation engines, must operate in environments that change over time. While deep reinforcement learning (RL) has shown an impressive ability to learn optimal policies in…

Machine Learning · Computer Science 2025-05-16 Jonathan Clifford Balloch

Well-mixed chemical reaction networks (CRNs) contain many distinct chemical species with copy numbers that fluctuate in correlated ways. While those correlations are typically monitored via Monte Carlo sampling of stochastic trajectories,…

Statistical Mechanics · Physics 2026-01-14 John P. Zima , Schuyler B. Nicholson , Todd R. Gingrich

This paper considers the network flow stabilization problem in power systems and adopts an output regulation viewpoint. Building upon the structure of a heterogeneous port-Hamiltonian model, we integrate network aspects and develop a…

Optimization and Control · Mathematics 2018-04-27 Catalin Arghir , Florian Dörfler

Chemical gradients provide the primordial energy for biological functions by driving the mechanical movement of microscopic engines. Their thermodynamic properties remain elusive, especially concerning the dynamic change in energy demand in…

Statistical Mechanics · Physics 2025-04-01 Ruo-Xun Zhai , Hui Dong

A fundamental property of DNA is that the reverse complement (RC) of a sequence often carries identical biological meaning. However, state-of-the-art DNA language models frequently fail to capture this symmetry, producing inconsistent…

Machine Learning · Computer Science 2025-09-24 Mingqian Ma

Embedding computation in biochemical environments incompatible with traditional electronics is expected to have wide-ranging impact in synthetic biology, medicine, nanofabrication and other fields. Natural biochemical systems are typically…

Machine Learning · Computer Science 2022-06-15 Marko Vasic , Cameron Chalk , Austin Luchsinger , Sarfraz Khurshid , David Soloveichik

Many biochemical and industrial applications involve complicated networks of simultaneously occurring chemical reactions. Under the assumption of mass action kinetics, the dynamics of these chemical reaction networks are governed by systems…

Dynamical Systems · Mathematics 2014-07-15 Matthew D. Johnston

A natural condition on the structure of the underlying chemical reaction network, namely weak reversibility, is shown to guarantee the existence of an equilibrium (steady state) in each positive stoichiometric compatibility class for the…

Quantitative Methods · Quantitative Biology 2011-11-14 Jian Deng , Christopher Jones , Martin Feinberg , Adrian Nachman

Flexibility in electric power consumption can be leveraged by Demand Response (DR) programs. The goal of this paper is to systematically capture the inherent aggregate flexibility of a population of appliances. We do so by clustering…

Systems and Control · Computer Science 2016-11-17 Mahnoosh Alizadeh , Anna Scaglione , Andrea Goldsmith , George Kesidis

The Chemical Reaction Network (CRN) is a well-studied model that describes the interaction of molecules in well-mixed solutions. In 2014, Qian and Winfree [22] proposed the abstract surface chemical reaction network model (sCRN), which…

Computational Complexity · Computer Science 2024-06-14 Yi-Xuan Lee , Ho-Lin Chen