Results 221 to 230 of about 52,570 (259)

First-principles investigation of bandgap engineering and stability of LiBeZ (Z = P, As) half-Heusler alloys for optoelectronic and thermoelectric applications. [PDF]

Sci Rep
Guji KW, Geleta TA, Bouri N, Rehman ZU.
europepmc   +1 more source

Deep Learning‐Assisted Design of Mechanical Metamaterials

Advanced Intelligent Discovery, EarlyView.
This review examines the role of data‐driven deep learning methodologies in advancing mechanical metamaterial design, focusing on the specific methodologies, applications, challenges, and outlooks of this field. Mechanical metamaterials (MMs), characterized by their extraordinary mechanical behaviors derived from architected microstructures, have ...
Zisheng Zong, Pu Wen, Zhiping Chai, Dunxuan Wu, Han Ding, Zhigang Wu   +5 more
wiley   +1 more source

DFT-based exploration of XMnCrZ (X = Ni, Ti; Z = Sn, Sb) quaternary heusler alloys for structural and multifunctional properties. [PDF]

Sci Rep
K SP, Jena S, Kushwaha VK, Yenugonda V, Rani J.   +4 more
europepmc   +1 more source

Optimizing structure-property models of three general graphical indices for thermodynamic properties of benzenoid hydrocarbons

Journal of King Saud University - Science
Suha Wazzan, Sakander Hayat, Wafi Ismail
openaire   +1 more source

Large Language Model in Materials Science: Roles, Challenges, and Strategic Outlook

Advanced Intelligent Discovery, EarlyView.
Large language models (LLMs) are reshaping materials science. Acting as Oracle, Surrogate, Quant, and Arbiter, they now extract knowledge, predict properties, gauge risk, and steer decisions within a traceable loop. Overcoming data heterogeneity, hallucinations, and poor interpretability demands domain‐adapted models, cross‐modal data standards, and ...
Jinglan Zhang, Xinyi Chen, Xu Ye, Yulin Yang, Bin Ai   +4 more
wiley   +1 more source

Machine learning and data-driven methods in computational surface and interface science. [PDF]

NPJ Comput Mater
Hörmann L, Stark WG, Maurer RJ.
europepmc   +1 more source

Machine learning estimating paracetamol solubility in supercritical CO₂ by utilization of K-nearest neighbor regression and metaheuristic algorithms. [PDF]

Sci Rep
Thajudeen KY, Alshehri SA, Rahamathulla M, Ahmed MM.   +3 more
europepmc   +1 more source

A Machine Learning Framework for Modeling Ensemble Properties of Atomically Disordered Materials. [PDF]

ACS Nano
Fang Z, Hsu TW, Yan Q.
europepmc   +1 more source

Linking Optimization Success and Stability of Finite-Time Thermodynamics Heat Engines. [PDF]

Entropy (Basel)
Gonzalez-Ayala J, Pérez-Gallego D, Medina A, Roco JMM, Calvo Hernández A, Velasco S, Angulo-Brown F.   +6 more
europepmc   +1 more source

An approach towards next-generation hydrogen storage: a DFT study on A₂LiTiH₆ (A = K, Ca) perovskite hydrides. [PDF]

RSC Adv
Ullah MA, Kaleem M, Nasir A, Sarfraz Z, Asif Iqbal MM, Rizwan M, Riaz KN, Tanzeel M.   +7 more
europepmc   +1 more source