Results 171 to 180 of about 430,483 (293)

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Density Estimation Based on Mixtures of Gaussians for Perovskite Solar Cells Modeling. [PDF]

J Chem Inf Model
Sepúlveda FA, Cerro-Ramos D, Jacobsson TJ.   +2 more
europepmc   +1 more source

INB3P: A Multi‐Modal and Interpretable Co‐Attention Framework Integrating Property‐Aware Explanations and Memory‐Bank Contrastive Fusion for Blood–Brain Barrier Penetrating Peptide Discovery

Advanced Science, EarlyView.
INB3P is a multimodal framework for blood–brain barrier‐penetrating peptide prediction under extreme data scarcity and class imbalance. By combining physicochemical‐guided augmentation, sequence–structure co‐attention, and imbalance‐aware optimization, it improves predictive performance and interpretability.
Jingwei Lv, Qianyang Wu, Jian Liu, Binlu Yang, Yuanhao Li, Junlin Xu, Yajie Meng, Leyi Wei, Zilong Zhang, Quan Zou, Xiulai Li, Feifei Cui   +11 more
wiley   +1 more source

Ocean transit times: from basin to planetary scales. [PDF]

J Fluid Mech
Cessi P.
europepmc   +1 more source

On a poisson-inverse gaussian distribution

Metrika, 1967
openaire   +1 more source

Polymorphic Superparaelectric Engineering Boosting Energy Storage Capacity in BaTiO3‐Based Ceramics

Advanced Science, EarlyView.
Herein, Ca2+ incorporation promotes the coexistence of CaTiO3‐/BaTiO3‐derived paraferroelectric states, stabilizing cubic‐orthorhombic‐tetragonal polymorphic superparaelectric phases. This minimizes polarization energy barriers, facilitating full polarization saturation without compromising efficiency.
Pan Liu, Xiang Ren, Jin Qian, Haihua Huang, Peng Li, Peng Fu, Jigong Hao, Huarong Zeng, Wei Li, Zhenxiang Cheng   +9 more
wiley   +1 more source

A note on the dynamics of extended-context disordered kinetic spin models. [PDF]

J Phys A Math Theor
Zavatone-Veth JA, Pehlevan C.
europepmc   +1 more source

PAIR: Reconstructing Single‐Cell Open‐Chromatin Landscapes for Transcription Factor Regulome Mapping

Advanced Science, EarlyView.
scATAC‐seq analysis is often constrained by limited sequencing depth, extreme sparsity, and pervasive technical missingness. PAIR is a probabilistic framework that restores scATAC‐seq accessibility profiles by directly modeling the native cell–peak bipartite structure of chromatin accessibility.
Yanchi Su, Qi Qi, Yi Fan, Yubo Wang, Gaoyang Hao, Ka‐Chun Wong, Yunhe Wang, Xiangtao Li   +7 more
wiley   +1 more source

Artificial Intelligence Predictions in Huge Chemical Spaces: Chiroptical Properties of [6]‐helicene Family

Advanced Science, EarlyView.
This study shows that a local, data‐driven AI model can accurately predict diverse optical and chiroptical properties of [6]helicenes using information from close structural neighbours. Combined with genetic algorithms, it enables inverse design for tailored properties, establishing practical structure–property rules for efficient molecular discovery ...
Rafael G. Uceda, Sandra Míguez‐Lago, Carlos M. Cruz, Boris Pérez‐Cañedo, Alfonso Gijón, Luis Álvarez de Cienfuegos, Antonio J. Mota, Delia Miguel, Juan M. Cuerva   +8 more
wiley   +1 more source

A Bidirectional Design Method for Through-Glass Vias with Selective Laser Wet Etching Based on the Cross-Modal Learning Method. [PDF]

Micromachines (Basel)
Meng Y, Wu L, Yuan B, Zhou X, Li Y, Zhang Z, Shi Y.   +6 more
europepmc   +1 more source