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Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory.
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 PDFUnsupervised, piecewise linear decoding enables an accurate prediction of muscle activity in a multi-task brain computer interface.
J 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 PDFRuntime Analysis of Typical Decomposition Approaches in MOEA/D for Many-Objective Optimization Problems.
Evol 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.
View Article and Find Full Text PDFNormalized Protein-Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening.
J Chem Inf Model
January 2025
Department of Chemistry, New York University, New York, New York 10003, United States.
Molecular Docking is a critical task in structure-based virtual screening. Recent advancements have showcased the efficacy of diffusion-based generative models for blind docking tasks. However, these models do not inherently estimate protein-ligand binding strength thus cannot be directly applied to virtual screening tasks.
View Article and Find Full Text PDFDispersionless Nonhybrid Density Functional.
J Chem Theory Comput
January 2025
Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States.
A dispersion-corrected density functional theory (DFT+D) method has been developed. It includes a nonhybrid dispersionless generalized gradient approximation (GGA) functional paired with a literature-parametrized dispersion function. The functional's 9 adjustable parameters were optimized using a training set of 589 benchmark interaction energies.
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