Results 171 to 180 of about 38,140 (258)

Leveraging Hamiltonian neural flow for robust single-cell multi-omics integration: application to Alzheimer's disease. [PDF]

Front Genet
Huang Z, Kong W, Wang S.
europepmc   +1 more source

Predicting Crystal Structures and Ionic Conductivities in Li3YCl6−xBrx Halide Solid Electrolytes Using a Fine‐Tuned Machine Learning Interatomic Potential

Advanced Intelligent Systems, EarlyView.
This study refines the Crystal Hamiltonian Graph Network to predict energies, structures, and lithium‐ion dynamics in halide electrolytes. By generating ordered structural models and using an iterative fine‐tuning workflow, we achieve near‐ab initio accuracy for phase stability and ionic transport predictions.
Jonas Böhm, Aurélie Champagne
wiley   +1 more source

Water‐Mediated Phosphoryl Wires Stabilize Pathological Tau Fibrils

Angewandte Chemie, EarlyView.
Extended 1D phosphoryl “wires” stabilize in‐register amyloid tau fibrils, as demonstrated by multiple‐quantum spin‐counting NMR, TEM, and MD simulations, using fibrils of tau peptide jR2R3‐P301L (tau295–313) with phosphorylation at S305 or Y310. ABSTRACT Hyperphosphorylation of tau is a hallmark of tauopathies, with specific phosphorylation sites ...
Lokeswara Rao Potnuru, Austin DuBose, Fiona Mon, Mesopotamia S. Nowotarski, Michael Vigers, Boqin Zhang, Chung‐Ta Han, John E. Straub, Songi Han   +8 more
wiley   +2 more sources

Disentangling Aleatoric and Epistemic Uncertainty in Physics‐Informed Neural Networks: Application to Insulation Material Degradation Prognostics

Advanced Intelligent Systems, EarlyView.
Physics‐Informed Neural Networks (PINNs) provide a framework for integrating physical laws with data. However, their application to Prognostics and Health Management (PHM) remains constrained by the limited uncertainty quantification (UQ) capabilities.
Ibai Ramirez, Jokin Alcibar, Joel Pino, Mikel Sanz, Jose I. Aizpurua   +4 more
wiley   +1 more source

On the Ability of Bismuth to Couple Weakly Coordinating Anions

Angewandte Chemie, EarlyView.
Motivated by the growing number of catalytic processes based on high‐valent Bi, we investigated in silico the reductive elimination step responsible for the coupling of weakly coordinating anions. Relativistic contributions appeared to be decisive to the electronic description of the intermediates involved in this process.
Lucas Mele, Reena Balhara, Dimitrios A. Pantazis, Josep Cornella   +3 more
wiley   +2 more sources

Physics-informed Hamiltonian learning for large-scale optoelectronic property prediction. [PDF]

Nat Commun
Schwade M, Zhang S, Vonhoff F, Delgado FP, Egger DA.   +4 more
europepmc   +1 more source

Identifying Dynamical Quantum Phase Transitions With a Migratable Quantum‐Classical Hybrid Neural Network

Advanced Intelligent Systems, EarlyView.
A hybrid quantum‐classical architecture is introduced to accurately identify dynamical quantum phase transitions from time‐evolved quantum states. The QCNN serves as a quantum dynamical feature extractor, while the classical network learns temporal correlations from a low‐dimensional readout sequence. The framework attains high accuracy, remains robust
Daili Li, Xin–Xin Yang, Xiaoting Wang, Wei Zhang   +3 more
wiley   +1 more source

Iterative Synthesis of Pyrene–Coronene Molecular Graphene Nanoribbons

Angewandte Chemie, EarlyView.
An iterative approach delivers a new family of undoped, cove‐edged graphene nanoribbons with lengths up to 9.1 nm that exhibit both molar absorptivity and fluorescence brightness values on the order of 105 M−1 cm−1 and an intrinsic charge‐carrier mobility of 475 ± 32 cm2 V−1 s−1.
Miguel A. Medel, Guanzhao Wen, Adrián Morón‐Blanco, Mischa Bonn, Hai I. Wang, Manuel Melle‐Franco, Aurelio Mateo‐Alonso   +6 more
wiley   +2 more sources

Data-Driven Quantum Simulation of Artificial Quantum Materials with Rydberg Atoms. [PDF]

Materials (Basel)
Kim M.
europepmc   +1 more source

Operadic structure on Hamiltonian paths and cycles

We study Hamiltonian paths and cycles in undirected graphs from an operadic viewpoint. We show that the graphical collection $\mathsf{Ham}$ encoding directed Hamiltonian paths in connected graphs admits an operad-like structure, called a contractad ...
Lyskov, Denis
core