Results 151 to 160 of about 21,465 (238)

TRACE-DDI: A Hybrid Framework of Transformer-GAT Context Encoder and Pathway-Anchored Knowledge Graphs for DDI Prediction. [PDF]

Comput Struct Biotechnol J
Kim J, Seo T, Jo K.
europepmc   +1 more source

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

Decoding the unseen: unsupervised anomaly detection in metal-organic frameworks for discovery beyond the norm. [PDF]

Chem Sci
Alimardani H, Abaei S, Asgari M.
europepmc   +1 more source

Polychip‐A High‐Throughput Droplet Microfluidics Platform for Interrogating Microbial Interactions

Advanced Science, EarlyView.
Polychip, a fully integrated droplet microfluidics platform, enables high‐throughput, single‐cell resolution screening of polymicrobial interactions. By seamlessly combining six automated microfluidics operations on a single chip, the system accelerates antimicrobial discovery by 11 to 14 times compared to traditional robotic methods.
Jeong Jae Han, Adrian Ryan Guzman, Aifen Zhou, Han Zhang, Rohit Gupte, Haemin Jung, Kaylee Delgado, Sini Skariah, Ali Sultan, Arul Jayaraman, Paul de Figueiredo, Arum Han   +11 more
wiley   +1 more source

The Dynamic Analysis for 3-PPR Planar Parallel Mechanism Based on Vector Bond Graph Method

Mechanical Engineering and Technology, 2016
openaire   +1 more source

Multi-Solvent Graph Neural Network for Reduction Potential Prediction Across the Chemical Space. [PDF]

J Chem Inf Model
Fedorov R, Nihei A, Gryn'ova G.
europepmc   +1 more source

Optimization of B Cell Responses in Human Immune System Mice Through Organoid Based Screening

Advanced Science, EarlyView.
Human immune system (HIS) mice show limited B cell responses to immunization. Using HIS mouse spleen organoids, this study identifies cytokine combinations and innate immune signals that drive human B cell expansion, differentiation, and class‐switch. Applying these signals in vivo through temporal separation enables antigen‐specific IgG responses and ...
Haiqiao Sun, He Li, Xu Zhu, Zijian Zhang, Deshan Ren, Shuai Ding, Yan Li   +6 more
wiley   +1 more source

From graph theory to chemoinformatics: modified bond-based indices and a hypothesis-driven multi-task QSAR/QSPR benchmark. [PDF]

Sci Rep
Altairi A, Alhaj Z, Alsharafi M, Zeren Y.   +3 more
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

Entropy estimation in acetylcholinesterase-donepezil interaction through topological indices: a graph theoretical perspective. [PDF]

Front Chem
Gayathri KB, Roy S, Jyothish K.
europepmc   +1 more source