Results 251 to 260 of about 41,319 (304)

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

QSyncFold: quantum neural network for multidimensional sync-discovery in protein folding. [PDF]

Brief Bioinform
Shi J, Du P, Zeng W, Wang W, Peng S, Li X.   +5 more
europepmc   +1 more source

A Kinetic–Energetic Bottleneck of Charge‐Transfer Injection Governs Energy Loss in Organic Solar Cells

Advanced Energy Materials, EarlyView.
Kinetic–energetic projection of time‐resolved photoluminescence reveals that charge‐transfer injection acts as a universal bottleneck in organic solar cells. A physics‐constrained Bayesian framework identifies an emergent effective CT injection rate governing the trade‐off between charge generation and nonradiative energy loss.
Rong Wang, Tobias Osterrieder, Atul Shukla, Christos L. Chochos, Vasilis G. Gregoriou, Yakun He, Hua Tang, Julian Matthias Haffner‐Schirmer, Karen Forberich, Ning Li, Thomas Heumueller, Frédéric Laquai, Jens Hauch, Safa Shoaee, Dieter Neher, Larry Lüer, Christoph J. Brabec   +16 more
wiley   +1 more source

Quantum-inspired NSGA-II for multi-objective optimization of electric vehicle charging stations. [PDF]

Sci Rep
Kumar L, Solanki S, Jhariya MK, Shrivastava S, Gupta S.   +4 more
europepmc   +1 more source

Disorder‐Driven Ionic Mobility Edge and Localization‐Driven Dendrite Formation in Solid Electrolytes

Advanced Energy Materials, EarlyView.
Migration‐barrier disorder localizes ionic transport into a sparse percolation backbone. Current and electric‐field focusing at filament tips promote fractal dendrite growth and suppress the critical current density according to jcrit = j0 exp(−σEeff/kBT).
Dongwook Lee, Jiwon Seo
wiley   +1 more source

AI-driven adaptive adversaries and the erosion of cryptographic trust in public key systems. [PDF]

J Anal Sci Technol
Radanliev P.
europepmc   +1 more source

Challenges and enablers in fluidization technology

AIChE Journal, EarlyView.
Abstract Gas–solid fluidized beds provide excellent heat and mass transfer for high‐throughput operations from coating to catalytic conversion and underpin emerging low‐carbon technologies. Yet industrial reliability, scale‐up, and control lag scientific understanding, particularly as finer, stickier, and more variable feedstocks increasingly challenge
J. Ruud van Ommen, Jia Wei Chew
wiley   +1 more source

Quantum-inspired adaptive simulated annealing for antenna selection and joint optimization in RIS-assisted MIMO-NOMA systems. [PDF]

Sci Rep
Farghaly SI, Dawood HS, Fouda HS.
europepmc   +1 more source

SigmaFormer: Augmenting transformer encoders with COSMO sigma profiles for pure component property prediction

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, Silabrata Pahari, Joseph Sang‐Il Kwon   +2 more
wiley   +1 more source

Exploring Quantum Support Vector Regression for Predicting Hydrogen Storage Capacity of Nanoporous Materials

Advanced Intelligent Discovery, EarlyView.
In this study we employed support vector regressor and quantum support vector regressor to predict the hydrogen storage capacity of metal–organic frameworks using structural and physicochemical descriptors. This study presents a comparative analysis of classical support vector regression (SVR) and quantum support vector regression (QSVR) in predicting ...
Chandra Chowdhury
wiley   +1 more source