Drug-drug interactions (DDIs) represent a critical challenge in pharmacology, often leading to adverse drug reactions with significant implications for patient safety and healthcare outcomes. While graph-based methods have achieved strong predictive performance, most approaches treat drug pairs independently, overlooking the complex, context-dependent interactions unique to drug pairs. Additionally, these models struggle to integrate biological interaction networks and molecular-level structures to provide meaningful mechanistic insights. In this study, we propose MolecBioNet, a novel graph-based framework that integrates molecular and biomedical knowledge for robust and interpretable DDI prediction. By modeling drug pairs as unified entities, MolecBioNet captures both macro-level biological interactions and micro-level molecular influences, offering a comprehensive perspective on DDIs. The framework extracts local subgraphs from biomedical knowledge graphs and constructs hierarchical interaction graphs from molecular representations, leveraging classical graph neural network methods to learn multi-scale representations of drug pairs. To enhance accuracy and interpretability, MolecBioNet introduces two domain-specific pooling strategies: context-aware subgraph pooling (CASPool), which emphasizes biologically relevant entities, and attention-guided influence pooling (AGIPool), which prioritizes influential molecular substructures. The framework further employs mutual information minimization regularization to enhance information diversity during embedding fusion. Experimental results demonstrate that MolecBioNet outperforms state-of-the-art methods in DDI prediction, while ablation studies and embedding visualizations further validate the advantages of unified drug pair modeling and multi-scale knowledge integration.

The role of pharmacists is evolving from medicine dispensing to delivering comprehensive pharmaceutical services within multidisciplinary healthcare teams. Central to this shift is access to accurate, up-to-date medicinal product information supported by robust data integration. Leveraging artificial intelligence and semantic technologies, Knowledge Graphs (KGs) uncover hidden relationships and enable data-driven decision-making. This paper presents medicX-KG, a pharmacist-oriented knowledge graph supporting clinical and regulatory decisions. It forms the semantic layer of the broader medicX platform, powering predictive and explainable pharmacy services. medicX-KG integrates data from three sources, including, the British National Formulary (BNF), DrugBank, and the Malta Medicines Authority (MMA) that addresses Malta's regulatory landscape and combines European Medicines Agency alignment with partial UK supply dependence. The KG tackles the absence of a unified national drug repository, reducing pharmacists' reliance on fragmented sources. Its design was informed by interviews with practicing pharmacists to ensure real-world applicability. We detail the KG's construction, including data extraction, ontology design, and semantic mapping. Evaluation demonstrates that medicX-KG effectively supports queries about drug availability, interactions, adverse reactions, and therapeutic classes. Limitations, including missing detailed dosage encoding and real-time updates, are discussed alongside directions for future enhancements.

Welcome to our monthly digest, where you can catch up with any AIhub stories you may have missed, peruse the latest news, recap recent events, and more. This month, we hear about artists' perspectives on generative AI, learn how to explain neural networks using logic, and find out about using machine learning for studying greenhouse gas emissions. We caught up with Erica Kimei to find out about her research studying gas emissions from agriculture, specifically ruminant livestock. Erica combines machine learning and remote sensing technology to monitor and forecast such emissions. This interview is the latest in our series highlighting members of the AfriClimate AI community.

Biomedical Knowledge Graphs (BKGs) integrate diverse datasets to elucidate complex relationships within the biomedical field. Effective link prediction on these graphs can uncover valuable connections, such as potential novel drug-disease relations. We introduce a novel multimodal approach that unifies embeddings from specialized Language Models (LMs) with Graph Contrastive Learning (GCL) to enhance intra-entity relationships while employing a Knowledge Graph Embedding (KGE) model to capture inter-entity relationships for effective link prediction. To address limitations in existing BKGs, we present PrimeKG++, an enriched knowledge graph incorporating multimodal data, including biological sequences and textual descriptions for each entity type. By combining semantic and relational information in a unified representation, our approach demonstrates strong generalizability, enabling accurate link predictions even for unseen nodes. Experimental results on PrimeKG++ and the DrugBank drug-target interaction dataset demonstrate the effectiveness and robustness of our method across diverse biomedical datasets. Our source code, pre-trained models, and data are publicly available at https://github.com/HySonLab/BioMedKG

Recent studies suggest that drug-drug interaction (DDI) prediction via computational approaches has significant importance for understanding the functions and co-prescriptions of multiple drugs. However, the existing silico DDI prediction methods either ignore the potential interactions among drug-drug pairs (DDPs), or fail to explicitly model and fuse the multi-scale drug feature representations for better prediction. In this study, we propose RGDA-DDI, a residual graph attention network (residual-GAT) and dual-attention based framework for drug-drug interaction prediction. A residual-GAT module is introduced to simultaneously learn multi-scale feature representations from drugs and DDPs. In addition, a dual-attention based feature fusion block is constructed to learn local joint interaction representations. A series of evaluation metrics demonstrate that the RGDA-DDI significantly improved DDI prediction performance on two public benchmark datasets, which provides a new insight into drug development.

Knowledge graphs represent facts about real-world entities. Most of these facts are defined as positive statements. The negative statements are scarce but highly relevant under the open-world assumption. Furthermore, they have been demonstrated to improve the performance of several applications, namely in the biomedical domain. However, no benchmark dataset supports the evaluation of the methods that consider these negative statements. We present a collection of datasets for three relation prediction tasks - protein-protein interaction prediction, gene-disease association prediction and disease prediction - that aim at circumventing the difficulties in building benchmarks for knowledge graphs with negative statements. These datasets include data from two successful biomedical ontologies, Gene Ontology and Human Phenotype Ontology, enriched with negative statements. We also generate knowledge graph embeddings for each dataset with two popular path-based methods and evaluate the performance in each task. The results show that the negative statements can improve the performance of knowledge graph embeddings.

Background: Computational drug repurposing is a cost- and time-efficient approach that aims to identify new therapeutic targets or diseases (indications) of existing drugs/compounds. It is especially critical for emerging and/or orphan diseases due to its cheaper investment and shorter research cycle compared with traditional wet-lab drug discovery approaches. However, the underlying mechanisms of action (MOAs) between repurposed drugs and their target diseases remain largely unknown, which is still a main obstacle for computational drug repurposing methods to be widely adopted in clinical settings. Results: In this work, we propose KGML-xDTD: a Knowledge Graph-based Machine Learning framework for explainably predicting Drugs Treating Diseases. It is a two-module framework that not only predicts the treatment probabilities between drugs/compounds and diseases but also biologically explains them via knowledge graph (KG) path-based, testable mechanisms of action (MOAs). We leverage knowledge-and-publication based information to extract biologically meaningful "demonstration paths" as the intermediate guidance in the Graph-based Reinforcement Learning (GRL) path-finding process. Comprehensive experiments and case study analyses show that the proposed framework can achieve state-of-the-art performance in both predictions of drug repurposing and recapitulation of human-curated drug MOA paths. Conclusions: KGML-xDTD is the first model framework that can offer KG-path explanations for drug repurposing predictions by leveraging the combination of prediction outcomes and existing biological knowledge and publications. We believe it can effectively reduce "black-box" concerns and increase prediction confidence for drug repurposing based on predicted path-based explanations, and further accelerate the process of drug discovery for emerging diseases.

Background : Knowledge is evolving over time, often as a result of new discoveries or changes in the adopted methods of reasoning. Also, new facts or evidence may become available, leading to new understandings of complex phenomena. This is particularly true in the biomedical field, where scientists and physicians are constantly striving to find new methods of diagnosis, treatment and eventually cure. Knowledge Graphs (KGs) offer a real way of organizing and retrieving the massive and growing amount of biomedical knowledge. Objective : We propose an end-to-end approach for knowledge extraction and analysis from biomedical clinical notes using the Bidirectional Encoder Representations from Transformers (BERT) model and Conditional Random Field (CRF) layer. Methods : The approach is based on knowledge graphs, which can effectively process abstract biomedical concepts such as relationships and interactions between medical entities. Besides offering an intuitive way to visualize these concepts, KGs can solve more complex knowledge retrieval problems by simplifying them into simpler representations or by transforming the problems into representations from different perspectives. We created a biomedical Knowledge Graph using using Natural Language Processing models for named entity recognition and relation extraction. The generated biomedical knowledge graphs (KGs) are then used for question answering. Results : The proposed framework can successfully extract relevant structured information with high accuracy (90.7% for Named-entity recognition (NER), 88% for relation extraction (RE)), according to experimental findings based on real-world 505 patient biomedical unstructured clinical notes. Conclusions : In this paper, we propose a novel end-to-end system for the construction of a biomedical knowledge graph from clinical textual using a variation of BERT models.

I have already demonstrated how to create a knowledge graph out of a Wikipedia page. However, since the post got a lot of attention, I've decided to explore other domains where using NLP techniques to construct a knowledge graph makes sense. In my opinion, the biomedical field is a prime example where representing the data as a graph makes sense as you are often analyzing interactions and relations between genes, diseases, drugs, proteins, and more. In the above visualization, we have ascorbic acid, also known as vitamin C, and some of its relations to other concepts. For example, it shows that vitamin C could be used to treat chronic gastritis.

I have already demonstrated how to create a knowledge graph out of a Wikipedia page. However, since the post got a lot of attention, I've decided to explore other domains where using NLP techniques to construct a knowledge graph makes sense. In my opinion, the biomedical field is a prime example where representing the data as a graph makes sense as you are often analyzing interactions and relations between genes, diseases, drugs, proteins, and more. In the above visualization, we have ascorbic acid, also known as vitamin C, and some of its relations to other concepts. For example, it shows that vitamin C could be used to treat chronic gastritis.