Results 111 to 120 of about 71,937 (189)

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

QSPR analysis of anticancer drugs using the Euler-Sombor index and theoretical insights on its minimum value for unicyclic graphs. [PDF]

Sci Rep
Shetty S, Rakshith BR, Udupa NVS.
europepmc   +1 more source

Endogenous Engineering Reprograms Extracellular Vesicles for Enhanced Therapeutic Function

Advanced Science, EarlyView.
This review explains how Extracellular vesicles‐producing cells can be endogenously engineered to load therapeutic proteins and nucleic acids. We summarize physiological and genetic strategies that harness native sorting pathways for selective cargo loading.
Jinghui Wang, Wenxuan Zhao, Xiaoming Hu, Yishu Wang, Peidong Yang, Diwei Zheng, Yugang Wang, Guanghui Ma, Min Shi, Wei Wei, Shuang Wang   +10 more
wiley   +1 more source

Graph Neural Networks for Polymer Characterization and Property Prediction: Opportunities and Challenges. [PDF]

J Chem Inf Model
Medina H, Drake R.
europepmc   +1 more source

Sustainable Materials Design With Multi‐Modal Artificial Intelligence

Advanced Science, EarlyView.
Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu, Tianshuo Wei, Yan Ge, Bo Peng, Yue Li, Maolin Wang, Peng Wen, Chao Yang, Ye Wei   +8 more
wiley   +1 more source

Systematic discovery of bacterial anti-phage systems through a protein domain-centric strategy. [PDF]

Nucleic Acids Res
Liu Y, Tan K, Han Z, Chen Y, Xiao K, Luo P, Fan R, Liang F, Pinilla-Redondo R, Han W.   +9 more
europepmc   +1 more source

Spontaneous Non‐Catalyzed Molecular Reactions and Interactions in the Human Body: Biomedical Implications

Advanced Science, EarlyView.
ABSTRACT The human body functions as a natural reactor for a vast network of chemical and biological reactions and physical interactions among small molecules, proteins, cells, and numerous other components. These reactions/interactions are essential for maintaining normal physiological functions.
Yuhao Cai, Chao Zhao
wiley   +1 more source

Identification of novel CRESS-DNA viruses in the human vaginal microbiome. [PDF]

Front Microbiol
Dai Z, Lu Q, Sun M, Chen H, Jiang Y, Yu T, Wang Z, Wang Y, Zhu R, Han Y.   +9 more
europepmc   +1 more source

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

Comparison of Protein-Glycosaminoglycan Interactions in ff14sb/GLYCAM06j-1 and CHARMM36m Force Fields. [PDF]

J Chem Inf Model
Bojarski KK, Wesołowski PA, Dewan D, Dziadek ŁJ, Neuman V, Brooks BR, Czub J, Zacharias M, Sieradzan AK, Wales DJ.   +9 more
europepmc   +1 more source