Traditional Chinese medicine(TCM)features complex compatibility mechanisms involving multicomponent,multi-target,and multi-pathway interactions.This study presents an interpretable graph artificial intelligence(GraphA...Traditional Chinese medicine(TCM)features complex compatibility mechanisms involving multicomponent,multi-target,and multi-pathway interactions.This study presents an interpretable graph artificial intelligence(GraphAI)framework to quantify such mechanisms in Chinese herbal formulas(CHFs).A multidimensional TCM knowledge graph(TCM-MKG;https://zenodo.org/records/13763953)was constructed,integrating seven standardized modules:TCM terminology,Chinese patent medicines(CPMs),Chinese herbal pieces(CHPs),pharmacognostic origins(POs),chemical compounds,biological targets,and diseases.A neighbor-diffusion strategy was used to address the sparsity of compound-target associations,increasing target coverage from 12.0%to 98.7%.Graph neural networks(GNNs)with attention mechanisms were applied to 6,080 CHFs,modeled as graphs with CHPs as nodes.To embed domain-specific semantics,virtual nodes medicinal properties,i.e.,therapeutic nature,flavor,and meridian tropism,were introduced,enabling interpretable modeling of inter-CHP relationships.The model quantitatively captured classical compatibility roles such as“monarch-minister-assistant-guide”,and uncovered TCM etiological types derived from diagnostic and efficacy patterns.Model validation using 215 CHFs used for coronavirus disease 2019(COVID-19)management highlighted Radix Astragali-Rhizoma Phragmitis as a high-attention herb pair.Mass spectrometry(MS)and target prediction identified three active compounds,i.e.,methylinissolin-3-O-glucoside,corydalin,and pingbeinine,which converge on pathways such as neuroactive ligand-receptor interaction,xenobiotic response,and neuronal function,supporting their neuroimmune and detoxification potential.Given their high safety and dietary compatibility,this herb pair may offer therapeutic value for managing long COVID-19.All data and code are openly available(https://github.com/ZENGJingqi/GraphAI-for-TCM),providing a scalable and interpretable platform for TCM mechanism research and discovery of bioactive herbal constituents.展开更多
The compatibility and dynamics of latex bidirectional/nterpenetrating polymer networks (LBIPNs) and latex IPN(LIPN) of poly(vinyl acetate)(PVAc) and poly (butyl acrylate )(PBA) are investigated by means of dynamic mec...The compatibility and dynamics of latex bidirectional/nterpenetrating polymer networks (LBIPNs) and latex IPN(LIPN) of poly(vinyl acetate)(PVAc) and poly (butyl acrylate )(PBA) are investigated by means of dynamic mechanical spectroscopy (DMS) and nuclear magnetic resonance (NMR) techniques. The results of DMS show that the compatibility of the LBIPNs is much better than that of the corresponding LIPN and depends to, a large extent on the distribution of PVAc both in the core and in the shell. The results of NMR measurements indicate that the rotational correlation times of the side- groups of PBA in the LBIPN are longer than those in the LIPN. The relation between the ^(13)C linewidths of PBA and temperature is also discussed.展开更多
Unsustainable fossil fuel energy usage and its environmental impacts are the most significant scientific challenges in the scientific community.Two-dimensional(2D)materials have received a lot of attention recently be...Unsustainable fossil fuel energy usage and its environmental impacts are the most significant scientific challenges in the scientific community.Two-dimensional(2D)materials have received a lot of attention recently because of their great potential for application in addressing some of society’s most enduring issues with renewable energy.Transition metal-based nitrides,carbides,or carbonitrides,known as“MXenes”,are a relatively new and large family of 2D materials.Since the discovery of the first MXene,Ti_(3)C_(2) in 2011 has become one of the fastest-expanding families of 2D materials with unique physiochemical features.MXene surface terminations with hydroxyl,oxygen,fluorine,etc.,are invariably present in the so far reported materials,imparting hydrophilicity to their surfaces.The current finding of multi-transition metal-layered MXenes with controlled surface termination capacity opens the door to fabricating unique structures for producing renewable energy.MXene NMs-based flexible chemistry allows them to be tuned for energy-producing/storage,electromagnetic interference shielding,gas/biosensors,water distillation,nanocomposite reinforcement,lubrication,and photo/electro/chemical catalysis.This review will first discuss the advancement of MXenes synthesis methods,their properties/stability,and renewable energy applications.Secondly,we will highlight the constraints and challenges that impede the scientific community from synthesizing functional MXene with controlled composition and properties.We will further reveal the high-tech implementations for renewable energy storage applications along with future challenges and their solutions.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.:82230117).
文摘Traditional Chinese medicine(TCM)features complex compatibility mechanisms involving multicomponent,multi-target,and multi-pathway interactions.This study presents an interpretable graph artificial intelligence(GraphAI)framework to quantify such mechanisms in Chinese herbal formulas(CHFs).A multidimensional TCM knowledge graph(TCM-MKG;https://zenodo.org/records/13763953)was constructed,integrating seven standardized modules:TCM terminology,Chinese patent medicines(CPMs),Chinese herbal pieces(CHPs),pharmacognostic origins(POs),chemical compounds,biological targets,and diseases.A neighbor-diffusion strategy was used to address the sparsity of compound-target associations,increasing target coverage from 12.0%to 98.7%.Graph neural networks(GNNs)with attention mechanisms were applied to 6,080 CHFs,modeled as graphs with CHPs as nodes.To embed domain-specific semantics,virtual nodes medicinal properties,i.e.,therapeutic nature,flavor,and meridian tropism,were introduced,enabling interpretable modeling of inter-CHP relationships.The model quantitatively captured classical compatibility roles such as“monarch-minister-assistant-guide”,and uncovered TCM etiological types derived from diagnostic and efficacy patterns.Model validation using 215 CHFs used for coronavirus disease 2019(COVID-19)management highlighted Radix Astragali-Rhizoma Phragmitis as a high-attention herb pair.Mass spectrometry(MS)and target prediction identified three active compounds,i.e.,methylinissolin-3-O-glucoside,corydalin,and pingbeinine,which converge on pathways such as neuroactive ligand-receptor interaction,xenobiotic response,and neuronal function,supporting their neuroimmune and detoxification potential.Given their high safety and dietary compatibility,this herb pair may offer therapeutic value for managing long COVID-19.All data and code are openly available(https://github.com/ZENGJingqi/GraphAI-for-TCM),providing a scalable and interpretable platform for TCM mechanism research and discovery of bioactive herbal constituents.
文摘The compatibility and dynamics of latex bidirectional/nterpenetrating polymer networks (LBIPNs) and latex IPN(LIPN) of poly(vinyl acetate)(PVAc) and poly (butyl acrylate )(PBA) are investigated by means of dynamic mechanical spectroscopy (DMS) and nuclear magnetic resonance (NMR) techniques. The results of DMS show that the compatibility of the LBIPNs is much better than that of the corresponding LIPN and depends to, a large extent on the distribution of PVAc both in the core and in the shell. The results of NMR measurements indicate that the rotational correlation times of the side- groups of PBA in the LBIPN are longer than those in the LIPN. The relation between the ^(13)C linewidths of PBA and temperature is also discussed.
文摘Unsustainable fossil fuel energy usage and its environmental impacts are the most significant scientific challenges in the scientific community.Two-dimensional(2D)materials have received a lot of attention recently because of their great potential for application in addressing some of society’s most enduring issues with renewable energy.Transition metal-based nitrides,carbides,or carbonitrides,known as“MXenes”,are a relatively new and large family of 2D materials.Since the discovery of the first MXene,Ti_(3)C_(2) in 2011 has become one of the fastest-expanding families of 2D materials with unique physiochemical features.MXene surface terminations with hydroxyl,oxygen,fluorine,etc.,are invariably present in the so far reported materials,imparting hydrophilicity to their surfaces.The current finding of multi-transition metal-layered MXenes with controlled surface termination capacity opens the door to fabricating unique structures for producing renewable energy.MXene NMs-based flexible chemistry allows them to be tuned for energy-producing/storage,electromagnetic interference shielding,gas/biosensors,water distillation,nanocomposite reinforcement,lubrication,and photo/electro/chemical catalysis.This review will first discuss the advancement of MXenes synthesis methods,their properties/stability,and renewable energy applications.Secondly,we will highlight the constraints and challenges that impede the scientific community from synthesizing functional MXene with controlled composition and properties.We will further reveal the high-tech implementations for renewable energy storage applications along with future challenges and their solutions.
