Results 211 to 220 of about 116,444 (276)

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

Extending homomorphic algorithms for encrypted text comparison. [PDF]

Sci Rep
Seco-Aguirre I, Regueiro C, Bernabé-Rodríguez J, Jacob E.   +3 more
europepmc   +1 more source

Broadening Hard‐Magnet Discovery Beyond Symmetry Constraints via Unified Effective Anisotropy

Advanced Science, EarlyView.
A unified effective‐anisotropy descriptor (Keff) extends hard‐magnet screening across all seven crystal systems, beyond the uniaxial restriction of conventional searches. Machine‐learning screening of 9320 known ferromagnets and diffusion‐model generation together yield 38 rare‐earth‐free or ‐lean candidates with DFT‐validated magnetic hardness (κ > 1),
Hojae Kim, Hyeondeok Shin, Kyungju Nam, Seunghyo Noh, Donghwi Kim, Yousung Jung   +5 more
wiley   +1 more source

A compact public key encryption with equality test for lattice in cloud computing. [PDF]

Sci Rep
He J, Ye Q, Yang Z, Wang S, Wang J.
europepmc   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

A Blockchain-Based Framework With Zero-Knowledge Proof Incorporated for Safeguarded Sharing of Genomic Data Through Health Record Systems. [PDF]

Blockchain Healthc Today
Krishappa N, Shivappa GG, Zachariah S, Thanushree, Pattan KI, Paria A, Hiremath S, Vaithiyanathan R.   +7 more
europepmc   +1 more source

Physics‐Informed Machine Learning for Sustainable Alloy Design: Toward a Recyclable Unified Q&P Steel

Advanced Science, EarlyView.
A physics‐informed property‐bridging framework links high‐throughput hardness screening to tensile performance in quenching and partitioning steels. By transferring metallurgically guided representations across properties, a single alloy composition is designed to achieve multiple strength grades through heat‐treatment tuning alone, offering a ...
Xiaolu Wei, Yong Li, Chenchong Wang, Lingyu Wang, Xiang Song, Keming Mao, Yu Zhang, Wei Xu   +7 more
wiley   +1 more source

Provably lightweight and secure IoHT scheme with post-quantum cryptography and fog computing: A comprehensive scheme for healthcare system. [PDF]

MethodsX
Abood EW, Yassin AA, Abduljabbar ZA, Nyangaresi VO, Ali AH.   +4 more
europepmc   +1 more source

Automated Extraction of Multicomponent Alloy Data Using Large Language Models for Sustainable Design

Advanced Science, EarlyView.
A large language model (LLM) based pipeline is developed to automatically extract a comprehensive and accurate multicomponent alloy database from literature corpus. The extracted dataset is integrated with sustainability indicators to identify potential alloys that outperform existing industrial benchmark materials in terms of both performance and ...
Aravindan Kamatchi Sundaram, Mohit Chakraborty, Sai Mani Kumar Devathi, B. Pabitramohan Prusty, Rohit Batra   +4 more
wiley   +1 more source

Transforming healthcare: A bibliometric review of global blockchain integration and future trends. [PDF]

Medicine (Baltimore)
Zhang B, Xu J, Yang K, Yu L, Zheng Q, Qin Y, Xie Y, Sun J.   +7 more
europepmc   +1 more source