Results 151 to 160 of about 993 (249)

AI/ML Enabled High‐Throughput Design and Synthesis for Energetic Molecules

Materials Genome Engineering Advances, EarlyView.
Novel design methods for a special kind of functional molecules — the energetic molecules—are summarized. Both classic Machine Learning (ML) and Artificial Intelligence (AI) generative models are utilized for the high‐throughput design of these energetic molecules, and a sort of high‐energy low‐sensitivity molecules are obtained.
Wen Qian
wiley   +1 more source

Effects of modified woods saxon potential on quantum dynamics of spin 0 scalar particle in a cosmic string spacetime. [PDF]

Sci Rep
Ahmed F, Bouzenada A.
europepmc   +1 more source

GPUMDkit: A User‐Friendly Toolkit for GPUMD and NEP

Materials Genome Engineering Advances, EarlyView.
GPUMDkit is a comprehensive and user‐friendly toolkit for GPUMD and NEP programs, integrating format conversion, structure sampling, property calculation, and visualization into a unified interface, substantially lowering the barrier to entry for machine‐learning molecular dynamics simulations with GPUMD and NEP.
Zihan Yan, Denan Li, Xin Wu, Zhoulin Liu, Chen Hua, Boyi Situ, Hao Yang, Shengjie Tang, Benrui Tang, Ziyang Wang, Shangzhao Yi, Huan Wang, Dian Huang, Ke Li, Qilin Guo, Zherui Chen, Ke Xu, Yanzhou Wang, Ziliang Wang, Gang Tang, Shi Liu, Zheyong Fan, Yizhou Zhu   +22 more
wiley   +1 more source

On Quantum Relations. [PDF]

Entropy (Basel)
Dubois F, Toffano Z.
europepmc   +1 more source

QGeoSEP: A Novel Multi‐Task Learning Framework Integrating Quantum, Geometric, and Semantic Features for Collaborative Prediction of Multiple Properties With Potential Application to Energetic Materials

Materials Genome Engineering Advances, EarlyView.
We introduce QGeoSEP, a multi‐task learning framework for accurate energetic material property prediction, with competitive performance against mainstream baselines and an accessible online tool for efficient molecular evaluation. ABSTRACT Accurate physicochemical property prediction is critical for the rational design of energetic materials (EMs), yet
Mingchi Gao, Zhijiang Yang, Tengxin Huang, Yingjun Zhang, Liangliang Wang, Junjie Ding, Mingtian Li   +6 more
wiley   +1 more source

A century of innovative spirit and an optical scientist's pursuit. [PDF]

Light Sci Appl
Wang J.
europepmc   +1 more source

On Geometric Phase Model in the Theory of Curves With Myller Configuration

Mathematical Methods in the Applied Sciences, EarlyView.
ABSTRACT In this paper, we introduce a linearly polarized light wave in an optical fiber and rotation of the polarization plane through the Frenet‐type frame with Myller configuration. Since the geometric evaluation and interpretations of a polarized light wave are associated with geometric phase, a new type of geometric phase model has been ...
Zehra İşbilir, Bahar Doğan Yazıcı, Murat Tosun   +2 more
wiley   +1 more source

Minimum Spacetime Length and the Thermodynamics of Spacetime. [PDF]

Entropy (Basel)
Rossi V, Cacciatori SL, Pesci A.
europepmc   +1 more source

A Novel Optimized Local Linearization Hybrid Block Method for Chaotic Systems: Applications to Stretch‐Twist‐Fold Flow and Bond Orbital Chaotic Attractors

Mathematical Methods in the Applied Sciences, EarlyView.
ABSTRACT The numerical approximation of nonlinear chaotic differential systems, such as the modified stretch‐twist‐fold (STF) flow and multi‐bond chaotic attractors, presents a significant challenge due to their sensitive dependence on initial conditions and complex dynamics where analytical solutions are unattainable.
Shina Daniel Oloniiju, Anastacia Dlamini
wiley   +1 more source

Bound states in the continuum: From fundamental physics to emerging photonic paradigms. [PDF]

iScience
Zhang S, Fan Y, Ma Y, Zong M, Sun H, Yang Z, Xu Z.   +6 more
europepmc   +1 more source