Existing methods for optimal control struggle to deal with the complexity commonly encountered in real-world systems, including dimensionality, process error, model bias and data heterogeneity. Instead of tackling these system complexities directly, researchers have typically sought to simplify models to fit optimal control methods. But when is the optimal solution to an approximate, stylized model better than an approximate solution to a more accurate model? While this question has largely gone unanswered owing to the difficulty of finding even approximate solutions for complex models, recent algorithmic and computational advances in deep reinforcement learning (DRL) might finally allow us to address these questions. DRL methods have to date been applied primarily in the context of games or robotic mechanics, which operate under precisely known rules. Here, we demonstrate the ability for DRL algorithms using deep neural networks to successfully approximate solutions (the "policy function" or control rule) in a non-linear three-variable model for a fishery without knowing or ever attempting to infer a model for the process itself. We find that the reinforcement learning agent discovers a policy that outperforms both constant escapement and constant mortality policies-the standard family of policies considered in fishery management. This DRL policy has the shape of a constant escapement policy whose escapement values depend on the stock sizes of other species in the model.
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http://dx.doi.org/10.1007/s11538-023-01198-5 | DOI Listing |
J Chem Theory Comput
January 2025
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
Density functional approximations can reduce the spin symmetry breaking observed for self-consistent field (SCF) solutions compared to Hartree-Fock theory, but the amount of exact Hartree-Fock (HF) exchange appears to be a key determinant in broken symmetry. To elucidate the precise role of exact exchange, we investigate the energy landscape of unrestricted Hartree-Fock and Kohn-Sham density functional theory for benzene and square cyclobutadiene, which provide paradigmatic examples of closed-shell and open-shell electronic structures, respectively. We find that increasing the amount of exact exchange leads to more local SCF minima, which can be characterized as combinatorial arrangements of unpaired electrons in the carbon π system.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, The University of Manchester, Manchester M13 9PL, U.K.
The linear vibronic coupling (LVC) model is an approach for approximating how a molecular Hamiltonian changes in response to small changes in molecular geometry. The LVC framework thus has the ability to approximate molecular Hamiltonians at low computational expense but with quality approaching multiconfigurational calculations, when the change in geometry compared to the reference calculation used to parametrize it is small. Here, we show how the LVC approach can be used to project approximate spin Hamiltonians of a solvated lanthanide complex along a room-temperature molecular dynamics trajectory.
View Article and Find Full Text PDFCryobiology
January 2025
Department of Mechanical Engineering, University of Minnesota, Minneapolis, MN, United States of America. Electronic address:
Osmotic stresses during cryoprotectant loading induce changes in cellular volume, leading to membrane damage or even cell death. Appropriate model-guided mitigation of these osmotic gradients during cryoprotectant loading is currently lacking, but would be highly beneficial in reducing viability loss during the loading process. To address this need, we reformulate the two-parameter formalism described by Jacobs and Stewart for cryoprotectant loading under the constraint of constant cell volume.
View Article and Find Full Text PDFJ Neural Eng
January 2025
Department of Neuroscience, Northwestern University, 303 East Chicago Ave, Chicago, Illinois, 60611, UNITED STATES.
Objective: Creating an intracortical brain-computer interface (iBCI) capable of seamless transitions between tasks and contexts would greatly enhance user experience. However, the nonlinearity in neural activity presents challenges to computing a global iBCI decoder. We aimed to develop a method that differs from a globally optimized decoder to address this issue.
View Article and Find Full Text PDFEvol Comput
January 2025
College of Science, Northwest A&F University, Yangling 712100, China
Decomposition-based multi-objective evolutionary algorithms (MOEAs) are popular methods utilized to address many-objective optimization problems (MaOPs). These algorithms decompose the original MaOP into several scalar optimization subproblems, and solve them to obtain a set of solutions to approximate the Pareto front (PF). The decomposition approach is an important component in them.
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