Results 181 to 190 of about 8,211 (262)
AIChE Journal, EarlyView.Abstract Transformer‐based molecular models pretrained on SMILES strings demonstrate strong performance in property prediction. However, these model often lack explicit integration of molecular surface charge distributions that govern intermolecular interactions such as hydrogen bonding and polarity.
Tae Hyun Kim +2 more
wiley +1 more source
The Interoperability Challenge in DFT Workflows Across Implementations
Advanced Intelligent Discovery, EarlyView.Interoperability and cross‐validation remain major challenges in the computational materials science. In this work, we introduce a common input/output standard that enables internal translation across multiple workflow managers—AiiDA, PerQueue, Pipeline Pilot, and SimStack—while producing results in a unified schema.
Simon K. Steensen +13 more
wiley +1 more source
Achieving Maximum Chirality and Enhancing Third-Harmonic Generation via Quasi-Bound States in the Continuum in Nonlinear Metasurfaces. [PDF]
Nanomaterials (Basel)Li D, Liu Y, Liang K, Yu L.
europepmc +1 more source
Parametric Analysis of Spiking Neurons in 16 nm Fin Field‐Effect Transistor Technology
Advanced Intelligent Discovery, EarlyView.Energy efficient computing has driven a shift toward brain‐inspired neuromorphic hardware. This study explores the design of three distinct silicon neuron topologies implemented in 16 nm fin field‐Effect transistor technology. While the Axon‐Hillock design achieves gigahertz throughput, its functional fragility persists. The Morris–Lecar model captures
Logan Larsh +3 more
wiley +1 more source
Deformation engineering enables precise dispersion control in an optical microcavity. [PDF]
Light Sci ApplKullig J, Wiersig J.
europepmc +1 more source
A Critical Assessment of Bonding Descriptors for Predicting Materials Properties
Advanced Intelligent Discovery, EarlyView.The impact of new bonding descriptors in machine learning models for predicting material properties is assessed. Improvements are validated using significance tests, and new, intuitive descriptors for screening lattice thermal conductivity and projected force constants are introduced.
Aakash Ashok Naik +6 more
wiley +1 more source
Spin glass in quantum paraelectric KTaO<sub>3</sub>: Supercritical CO<sub>2</sub>-induced monoclinic phase. [PDF]
Sci AdvLiang Y, Xu Q.
europepmc +1 more source
Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.This review aims to provide a broad understanding for interdisciplinary researchers in engineering and clinical applications. It addresses the development and control of magnetic actuation systems (MASs) in clinical surgeries and their revolutionary effects in multiple clinical applications.
Yingxin Huo +3 more
wiley +1 more source
Advanced Intelligent Systems, EarlyView.This paper presents a lidar‐based sensor node design and a rule‐based state observer for edge‐based traffic participant tracking. Unlike other state‐of‐the‐art methods, this state observer enables real‐time, CPU‐only edge processing without relying on machine learning approaches.
Simon Schäfer +2 more
wiley +1 more source