Knowledge graphs (KGs) offer a structured, machine-readable format for organizing complex information. In heterogeneous catalysis, where data on catalytic materials, reaction conditions, mechanisms, and synthesis rout...Knowledge graphs (KGs) offer a structured, machine-readable format for organizing complex information. In heterogeneous catalysis, where data on catalytic materials, reaction conditions, mechanisms, and synthesis routes are dispersed across diverse sources, KGs provide a semantic framework that supports data integration under the FAIR (Findable, Accessible, Interoperable, and Reusable) principles. This review aims to survey recent developments in catalysis KGs, describe the main techniques for graph construction, and highlight how artificial intelligence, particularly large language models (LLMs), enhances graph generation and query. We conducted a systematic analysis of the literature, focusing on ontology-guided text mining pipelines, graph population methods, and maintenance strategies. Our review identifies key trends: ontology-based approaches enable the automated extraction of domain knowledge, LLM-driven retrieval-augmented generation supports natural-language queries, and scalable graph architectures range from a few thousand to over a million triples. We discuss state-of-the-art applications, such as catalyst recommendation systems and reaction mechanism discovery tools, and examine the major challenges, including data heterogeneity, ontology alignment, and long-term graph curation. We conclude that KGs, when combined with AI methods, hold significant promise for accelerating catalyst discovery and knowledge management, but progress depends on establishing community standards for ontology development and maintenance. This review provides a roadmap for researchers seeking to leverage KGs to advance heterogeneous catalysis research.展开更多
Plant diseases pose a significant challenge to global agricultural productivity,necessitating efficient and precise diagnostic systems for early intervention and mitigation.In this study,we propose a novel hybrid fram...Plant diseases pose a significant challenge to global agricultural productivity,necessitating efficient and precise diagnostic systems for early intervention and mitigation.In this study,we propose a novel hybrid framework that integrates EfficientNet-B8,Vision Transformer(ViT),and Knowledge Graph Fusion(KGF)to enhance plant disease classification across 38 distinct disease categories.The proposed framework leverages deep learning and semantic enrichment to improve classification accuracy and interpretability.EfficientNet-B8,a convolutional neural network(CNN)with optimized depth and width scaling,captures fine-grained spatial details in high-resolution plant images,aiding in the detection of subtle disease symptoms.In parallel,ViT,a transformer-based architecture,effectively models long-range dependencies and global structural patterns within the images,ensuring robust disease pattern recognition.Furthermore,KGF incorporates domain-specific metadata,such as crop type,environmental conditions,and disease relationships,to provide contextual intelligence and improve classification accuracy.The proposed model was rigorously evaluated on a large-scale dataset containing diverse plant disease images,achieving outstanding performance with a 99.7%training accuracy and 99.3%testing accuracy.The precision and F1-score were consistently high across all disease classes,demonstrating the framework’s ability to minimize false positives and false negatives.Compared to conventional deep learning approaches,this hybrid method offers a more comprehensive and interpretable solution by integrating self-attention mechanisms and domain knowledge.Beyond its superior classification performance,this model opens avenues for optimizing metadata dependency and reducing computational complexity,making it more feasible for real-world deployment in resource-constrained agricultural settings.The proposed framework represents an advancement in precision agriculture,providing scalable,intelligent disease diagnosis that enhances crop protection and food security.展开更多
As a new data management paradigm,knowledge graphs can integrate multiple data sources and achieve quick responses,reasoning and better predictions in drug discovery.Characterized by powerful contagion and a high rate...As a new data management paradigm,knowledge graphs can integrate multiple data sources and achieve quick responses,reasoning and better predictions in drug discovery.Characterized by powerful contagion and a high rate of morbidity and mortality,porcine reproductive and respiratory syndrome(PRRS)is a common infectious disease in the global swine industry that causes economically great losses.Traditional Chinese medicine(TCM)has advantages in low adverse effects and a relatively affordable cost of application,and TCM is therefore conceived as a possibility to treat PRRS under the current circumstance that there is a lack of safe and effective approaches.Here,we constructed a knowledge graph containing common biomedical data from humans and Sus Scrofa as well as information from thousands of TCMs.Subsequently,we validated the effectiveness of the Sus Scrofa knowledge graph by the t-SNE algorithm and selected the optimal model(i.e.,transR)from six typical models,namely,transE,transR,DistMult,ComplEx,RESCAL and RotatE,according to five indicators,namely,MRR,MR,HITS@1,HITS@3 and HITS@10.Based on embedding vectors trained by the optimal model,anti-PRRSV TCMs were predicted by two paths,namely,VHC-Herb and VHPC-Herb,and potential anti-PRRSVTCMs were identified by retrieving the HERB database according to the phar-macological properties corresponding to symptoms of PRRS.Ultimately,Dan Shen's(Salvia miltiorrhiza Bunge)capacity to resist PRRSV infection was validated by a cell experiment in which the inhibition rate of PRRSV exceeded90%when the concentrations of Dan Shen extract were 0.004,0.008,0.016 and 0.032 mg/mL.In summary,this is the first report on the Sus Scrofa knowledge graph including TCM information,and our study reflects the important application values of deep learning on graphs in the swine industry as well as providing accessible TCM resources for PRRS.展开更多
基金support from the Full Bridge Fellowship for enabling the research stay at Virginia Tech.H.Xin acknowledge the financial support from the US Department of Energy,Office of Basic Energy Sciences under contract no.DE-SC0023323from the National Science Foundation through the grant 2245402 from CBET Catalysis and CDS&E programs.
文摘Knowledge graphs (KGs) offer a structured, machine-readable format for organizing complex information. In heterogeneous catalysis, where data on catalytic materials, reaction conditions, mechanisms, and synthesis routes are dispersed across diverse sources, KGs provide a semantic framework that supports data integration under the FAIR (Findable, Accessible, Interoperable, and Reusable) principles. This review aims to survey recent developments in catalysis KGs, describe the main techniques for graph construction, and highlight how artificial intelligence, particularly large language models (LLMs), enhances graph generation and query. We conducted a systematic analysis of the literature, focusing on ontology-guided text mining pipelines, graph population methods, and maintenance strategies. Our review identifies key trends: ontology-based approaches enable the automated extraction of domain knowledge, LLM-driven retrieval-augmented generation supports natural-language queries, and scalable graph architectures range from a few thousand to over a million triples. We discuss state-of-the-art applications, such as catalyst recommendation systems and reaction mechanism discovery tools, and examine the major challenges, including data heterogeneity, ontology alignment, and long-term graph curation. We conclude that KGs, when combined with AI methods, hold significant promise for accelerating catalyst discovery and knowledge management, but progress depends on establishing community standards for ontology development and maintenance. This review provides a roadmap for researchers seeking to leverage KGs to advance heterogeneous catalysis research.
文摘Plant diseases pose a significant challenge to global agricultural productivity,necessitating efficient and precise diagnostic systems for early intervention and mitigation.In this study,we propose a novel hybrid framework that integrates EfficientNet-B8,Vision Transformer(ViT),and Knowledge Graph Fusion(KGF)to enhance plant disease classification across 38 distinct disease categories.The proposed framework leverages deep learning and semantic enrichment to improve classification accuracy and interpretability.EfficientNet-B8,a convolutional neural network(CNN)with optimized depth and width scaling,captures fine-grained spatial details in high-resolution plant images,aiding in the detection of subtle disease symptoms.In parallel,ViT,a transformer-based architecture,effectively models long-range dependencies and global structural patterns within the images,ensuring robust disease pattern recognition.Furthermore,KGF incorporates domain-specific metadata,such as crop type,environmental conditions,and disease relationships,to provide contextual intelligence and improve classification accuracy.The proposed model was rigorously evaluated on a large-scale dataset containing diverse plant disease images,achieving outstanding performance with a 99.7%training accuracy and 99.3%testing accuracy.The precision and F1-score were consistently high across all disease classes,demonstrating the framework’s ability to minimize false positives and false negatives.Compared to conventional deep learning approaches,this hybrid method offers a more comprehensive and interpretable solution by integrating self-attention mechanisms and domain knowledge.Beyond its superior classification performance,this model opens avenues for optimizing metadata dependency and reducing computational complexity,making it more feasible for real-world deployment in resource-constrained agricultural settings.The proposed framework represents an advancement in precision agriculture,providing scalable,intelligent disease diagnosis that enhances crop protection and food security.
基金supported by the China Fundamental Research Funds for the Central Universities(No.2662022XXYJ001,2662022JC004,2662023XXPY005)。
文摘As a new data management paradigm,knowledge graphs can integrate multiple data sources and achieve quick responses,reasoning and better predictions in drug discovery.Characterized by powerful contagion and a high rate of morbidity and mortality,porcine reproductive and respiratory syndrome(PRRS)is a common infectious disease in the global swine industry that causes economically great losses.Traditional Chinese medicine(TCM)has advantages in low adverse effects and a relatively affordable cost of application,and TCM is therefore conceived as a possibility to treat PRRS under the current circumstance that there is a lack of safe and effective approaches.Here,we constructed a knowledge graph containing common biomedical data from humans and Sus Scrofa as well as information from thousands of TCMs.Subsequently,we validated the effectiveness of the Sus Scrofa knowledge graph by the t-SNE algorithm and selected the optimal model(i.e.,transR)from six typical models,namely,transE,transR,DistMult,ComplEx,RESCAL and RotatE,according to five indicators,namely,MRR,MR,HITS@1,HITS@3 and HITS@10.Based on embedding vectors trained by the optimal model,anti-PRRSV TCMs were predicted by two paths,namely,VHC-Herb and VHPC-Herb,and potential anti-PRRSVTCMs were identified by retrieving the HERB database according to the phar-macological properties corresponding to symptoms of PRRS.Ultimately,Dan Shen's(Salvia miltiorrhiza Bunge)capacity to resist PRRSV infection was validated by a cell experiment in which the inhibition rate of PRRSV exceeded90%when the concentrations of Dan Shen extract were 0.004,0.008,0.016 and 0.032 mg/mL.In summary,this is the first report on the Sus Scrofa knowledge graph including TCM information,and our study reflects the important application values of deep learning on graphs in the swine industry as well as providing accessible TCM resources for PRRS.
