Daniel Daza

Daniel Daza, Dimitrios Alivanistos, Payal Mitra et al.

Knowledge graphs (KGs) are an important tool for representing complex relationships between entities in the biomedical domain. Several methods have been proposed for learning embeddings that can be used to predict new links in such graphs. Some methods ignore valuable attribute data associated with entities in biomedical KGs, such as protein sequences, or molecular graphs. Other works incorporate such data, but assume that entities can be represented with the same data modality. This is not always the case for biomedical KGs, where entities exhibit heterogeneous modalities that are central to their representation in the subject domain. We propose a modular framework for learning embeddings in KGs with entity attributes, that allows encoding attribute data of different modalities while also supporting entities with missing attributes. We additionally propose an efficient pretraining strategy for reducing the required training runtime. We train models using a biomedical KG containing approximately 2 million triples, and evaluate the performance of the resulting entity embeddings on the tasks of link prediction, and drug-protein interaction prediction, comparing against methods that do not take attribute data into account. In the standard link prediction evaluation, the proposed method results in competitive, yet lower performance than baselines that do not use attribute data. When evaluated in the task of drug-protein interaction prediction, the method compares favorably with the baselines. We find settings involving low degree entities, which make up for a substantial amount of the set of entities in the KG, where our method outperforms the baselines. Our proposed pretraining strategy yields significantly higher performance while reducing the required training runtime. Our implementation is available at https://github.com/elsevier-AI-Lab/BioBLP .

Michael Cochez, Dimitrios Alivanistos, Erik Arakelyan et al. · deepmind

Knowledge graphs (KGs) are inherently incomplete because of incomplete world knowledge and bias in what is the input to the KG. Additionally, world knowledge constantly expands and evolves, making existing facts deprecated or introducing new ones. However, we would still want to be able to answer queries as if the graph were complete. In this chapter, we will give an overview of several methods which have been proposed to answer queries in such a setting. We will first provide an overview of the different query types which can be supported by these methods and datasets typically used for evaluation, as well as an insight into their limitations. Then, we give an overview of the different approaches and describe them in terms of expressiveness, supported graph types, and inference capabilities.

Taraneh Younesian, Daniel Daza, Emile van Krieken et al.

Graph neural networks (GNNs) learn to represent nodes by aggregating information from their neighbors. As GNNs increase in depth, their receptive field grows exponentially, leading to high memory costs. Several existing methods address this by sampling a small subset of nodes, scaling GNNs to much larger graphs. These methods are primarily evaluated on homophilous graphs, where neighboring nodes often share the same label. However, most of these methods rely on static heuristics that may not generalize across different graphs or tasks. We argue that the sampling method should be adaptive, adjusting to the complex structural properties of each graph. To this end, we introduce GRAPES, an adaptive sampling method that learns to identify the set of nodes crucial for training a GNN. GRAPES trains a second GNN to predict node sampling probabilities by optimizing the downstream task objective. We evaluate GRAPES on various node classification benchmarks, involving homophilous as well as heterophilous graphs. We demonstrate GRAPES' effectiveness in accuracy and scalability, particularly in multi-label heterophilous graphs. Unlike other sampling methods, GRAPES maintains high accuracy even with smaller sample sizes and, therefore, can scale to massive graphs. Our code is publicly available at https://github.com/dfdazac/grapes.

Erkan Karabulut, Daniel Daza, Paul Groth et al.

Association Rule Mining (ARM) is a fundamental task for knowledge discovery in tabular data and is widely used in high-stakes decision-making. Classical ARM methods rely on frequent itemset mining, leading to rule explosion and poor scalability, while recent neural approaches mitigate these issues but suffer from degraded performance in low-data regimes. Tabular foundation models (TFMs), pretrained on diverse tabular data with strong in-context generalization, provide a basis for addressing these limitations. We introduce a model-agnostic association rule learning framework that extracts association rules from any conditional probabilistic model over tabular data, enabling us to leverage TFMs. We then introduce TabProbe, an instantiation of our framework that utilizes TFMs as conditional probability estimators to learn association rules out-of-the-box without frequent itemset mining. We evaluate our approach on tabular datasets of varying sizes based on standard ARM rule quality metrics and downstream classification performance. The results show that TFMs consistently produce concise, high-quality association rules with strong predictive performance and remain robust in low-data settings without task-specific training. Source code is available at https://github.com/DiTEC-project/tabprobe.

Erik Arakelyan, Pasquale Minervini, Daniel Daza et al.

Answering complex queries on incomplete knowledge graphs is a challenging task where a model needs to answer complex logical queries in the presence of missing knowledge. Prior work in the literature has proposed to address this problem by designing architectures trained end-to-end for the complex query answering task with a reasoning process that is hard to interpret while requiring data and resource-intensive training. Other lines of research have proposed re-using simple neural link predictors to answer complex queries, reducing the amount of training data by orders of magnitude while providing interpretable answers. The neural link predictor used in such approaches is not explicitly optimised for the complex query answering task, implying that its scores are not calibrated to interact together. We propose to address these problems via CQD$^{\mathcal{A}}$, a parameter-efficient score \emph{adaptation} model optimised to re-calibrate neural link prediction scores for the complex query answering task. While the neural link predictor is frozen, the adaptation component -- which only increases the number of model parameters by $0.03\%$ -- is trained on the downstream complex query answering task. Furthermore, the calibration component enables us to support reasoning over queries that include atomic negations, which was previously impossible with link predictors. In our experiments, CQD$^{\mathcal{A}}$ produces significantly more accurate results than current state-of-the-art methods, improving from $34.4$ to $35.1$ Mean Reciprocal Rank values averaged across all datasets and query types while using $\leq 30\%$ of the available training query types. We further show that CQD$^{\mathcal{A}}$ is data-efficient, achieving competitive results with only $1\%$ of the training complex queries, and robust in out-of-domain evaluations.

Daniel Daza, Cuong Xuan Chu, Trung-Kien Tran et al.

Similarity search is a fundamental task for exploiting information in various applications dealing with graph data, such as citation networks or knowledge graphs. While this task has been intensively approached from heuristics to graph embeddings and graph neural networks (GNNs), providing explanations for similarity has received less attention. In this work we are concerned with explainable similarity search over graphs, by investigating how GNN-based methods for computing node similarities can be augmented with explanations. Specifically, we evaluate the performance of two prominent approaches towards explanations in GNNs, based on the concepts of mutual information (MI), and gradient-based explanations (GB). We discuss their suitability and empirically validate the properties of their explanations over different popular graph benchmarks. We find that unlike MI explanations, gradient-based explanations have three desirable properties. First, they are actionable: selecting inputs depending on them results in predictable changes in similarity scores. Second, they are consistent: the effect of selecting certain inputs overlaps very little with the effect of discarding them. Third, they can be pruned significantly to obtain sparse explanations that retain the effect on similarity scores.

Qingzhi Hu, Daniel Daza, Laurens Swinkels et al.

The Sustainable Development Goals (SDGs) were introduced by the United Nations in order to encourage policies and activities that help guarantee human prosperity and sustainability. SDG frameworks produced in the finance industry are designed to provide scores that indicate how well a company aligns with each of the 17 SDGs. This scoring enables a consistent assessment of investments that have the potential of building an inclusive and sustainable economy. As a result of the high quality and reliability required by such frameworks, the process of creating and maintaining them is time-consuming and requires extensive domain expertise. In this work, we describe a data-driven system that seeks to automate the process of creating an SDG framework. First, we propose a novel method for collecting and filtering a dataset of texts from different web sources and a knowledge graph relevant to a set of companies. We then implement and deploy classifiers trained with this data for predicting scores of alignment with SDGs for a given company. Our results indicate that our best performing model can accurately predict SDG scores with a micro average F1 score of 0.89, demonstrating the effectiveness of the proposed solution. We further describe how the integration of the models for its use by humans can be facilitated by providing explanations in the form of data relevant to a predicted score. We find that our proposed solution enables access to a large amount of information that analysts would normally not be able to process, resulting in an accurate prediction of SDG scores at a fraction of the cost.

Tamara Cucumides, Daniel Daza, Pablo Barceló et al.

The challenge of answering graph queries over incomplete knowledge graphs is gaining significant attention in the machine learning community. Neuro-symbolic models have emerged as a promising approach, combining good performance with high interpretability. These models utilize trained architectures to execute atomic queries and integrate modules that mimic symbolic query operators. However, most neuro-symbolic query processors are constrained to tree-like graph pattern queries. These queries admit a bottom-up execution with constant values or anchors at the leaves and the target variable at the root. While expressive, tree-like queries fail to capture critical properties in knowledge graphs, such as the existence of multiple edges between entities or the presence of triangles. We introduce a framework for answering arbitrary graph pattern queries over incomplete knowledge graphs, encompassing both cyclic queries and tree-like queries with existentially quantified leaves. These classes of queries are vital for practical applications but are beyond the scope of most current neuro-symbolic models. Our approach employs an approximation scheme that facilitates acyclic traversals for cyclic patterns, thereby embedding additional symbolic bias into the query execution process. Our experimental evaluation demonstrates that our framework performs competitively on three datasets, effectively handling cyclic queries through our approximation strategy. Additionally, it maintains the performance of existing neuro-symbolic models on anchored tree-like queries and extends their capabilities to queries with existentially quantified variables.

Erik Arakelyan, Daniel Daza, Pasquale Minervini et al.

Neural link predictors are immensely useful for identifying missing edges in large scale Knowledge Graphs. However, it is still not clear how to use these models for answering more complex queries that arise in a number of domains, such as queries using logical conjunctions ($\land$), disjunctions ($\lor$) and existential quantifiers ($\exists$), while accounting for missing edges. In this work, we propose a framework for efficiently answering complex queries on incomplete Knowledge Graphs. We translate each query into an end-to-end differentiable objective, where the truth value of each atom is computed by a pre-trained neural link predictor. We then analyse two solutions to the optimisation problem, including gradient-based and combinatorial search. In our experiments, the proposed approach produces more accurate results than state-of-the-art methods -- black-box neural models trained on millions of generated queries -- without the need of training on a large and diverse set of complex queries. Using orders of magnitude less training data, we obtain relative improvements ranging from 8% up to 40% in Hits@3 across different knowledge graphs containing factual information. Finally, we demonstrate that it is possible to explain the outcome of our model in terms of the intermediate solutions identified for each of the complex query atoms. All our source code and datasets are available online, at https://github.com/uclnlp/cqd.

Yannick Brunink, Daniel Daza, Yunjie He et al.

Neural methods for Complex Query Answering (CQA) over knowledge graphs (KGs) are widely believed to learn patterns that generalize beyond explicit graph structure, allowing them to infer answers that are unreachable through symbolic query processing. In this work, we critically examine this assumption through a systematic analysis comparing neural CQA models with an alternative, training-free query relaxation strategy that retrieves possible answers by relaxing query constraints and counting resulting paths. Across multiple datasets and query structures, we find several cases where neural and relaxation-based approaches perform similarly, with no neural model consistently outperforming the latter. Moreover, a similarity analysis reveals that their retrieved answers exhibit little overlap, and that combining their outputs consistently improves performance. These results call for a re-evaluation of progress in neural query answering: despite their complexity, current models fail to subsume the reasoning patterns captured by query relaxation. Our findings highlight the importance of stronger non-neural baselines and suggest that future neural approaches could benefit from incorporating principles of query relaxation.

Erkan Karabulut, Daniel Daza, Paul Groth et al.

Association Rule Mining (ARM) aims to discover patterns between features in datasets in the form of propositional rules, supporting both knowledge discovery and interpretable machine learning in high-stakes decision-making. However, in high-dimensional settings, rule explosion and computational overhead render popular algorithmic approaches impractical without effective search space reduction, challenges that propagate to downstream tasks. Neurosymbolic methods, such as Aerial+, have recently been proposed to address the rule explosion in ARM. While they tackle the high dimensionality of the data, they also inherit limitations of neural networks, particularly reduced performance in low-data regimes. This paper makes three key contributions to association rule discovery in high-dimensional tabular data. First, we empirically show that Aerial+ scales one to two orders of magnitude better than state-of-the-art algorithmic and neurosymbolic baselines across five real-world datasets. Second, we introduce the novel problem of ARM in high-dimensional, low-data settings, such as gene expression data from the biomedicine domain with around 18k features and 50 samples. Third, we propose two fine-tuning approaches to Aerial+ using tabular foundation models. Our proposed approaches are shown to significantly improve rule quality on five real-world datasets, demonstrating their effectiveness in low-data, high-dimensional scenarios.

Daniel Daza, Alberto Bernardi, Luca Costabello et al.

Methods for query answering over incomplete knowledge graphs retrieve entities that are likely to be answers, which is particularly useful when such answers cannot be reached by direct graph traversal due to missing edges. However, existing approaches have focused on queries formalized using first-order-logic. In practice, many real-world queries involve constraints that are inherently vague or context-dependent, such as preferences for attributes or related categories. Addressing this gap, we introduce the problem of query answering with soft constraints. We propose a Neural Query Reranker (NQR) designed to adjust query answer scores by incorporating soft constraints without disrupting the original answers to a query. NQR operates interactively, refining answers based on incremental examples of preferred and non-preferred entities. We extend existing QA benchmarks by generating datasets with soft constraints. Our experiments demonstrate that NQR can capture soft constraints while maintaining robust query answering performance.

Klim Zaporojets, Daniel Daza, Edoardo Barba et al.

Knowledge Graphs (KGs) are structured knowledge repositories containing entities and relations between them. In this paper, we investigate the problem of automatically updating KGs over time with respect to the evolution of knowledge in unstructured textual sources. This problem requires identifying a wide range of update operations based on the state of an existing KG at a specific point in time. This contrasts with traditional information extraction pipelines, which extract knowledge from text independently of the current state of a KG. To address this challenge, we propose a method for lifelong construction of a dataset consisting of Wikidata KG snapshots over time and Wikipedia passages paired with the corresponding edit operations that they induce in a particular KG snapshot. The resulting dataset comprises 376K Wikipedia passages aligned with a total of 1.25M KG edits over 10 different snapshots of Wikidata from 2019 to 2025. Our experimental results highlight challenges in updating KG snapshots based on emerging textual knowledge, positioning the dataset as a valuable benchmark for future research. We will publicly release our dataset and model implementations.

Ruud van Bakel, Teodor Aleksiev, Daniel Daza et al.

Large, heterogeneous datasets are characterized by missing or even erroneous information. This is more evident when they are the product of community effort or automatic fact extraction methods from external sources, such as text. A special case of the aforementioned phenomenon can be seen in knowledge graphs, where this mostly appears in the form of missing or incorrect edges and nodes. Structured querying on such incomplete graphs will result in incomplete sets of answers, even if the correct entities exist in the graph, since one or more edges needed to match the pattern are missing. To overcome this problem, several algorithms for approximate structured query answering have been proposed. Inspired by modern Information Retrieval metrics, these algorithms produce a ranking of all entities in the graph, and their performance is further evaluated based on how high in this ranking the correct answers appear. In this work we take a critical look at this way of evaluation. We argue that performing a ranking-based evaluation is not sufficient to assess methods for complex query answering. To solve this, we introduce Message Passing Query Boxes (MPQB), which takes binary classification metrics back into use and shows the effect this has on the recently proposed query embedding method MPQE.

Daniel Daza, Michael Cochez, Paul Groth

Knowledge Graphs (KG) are of vital importance for multiple applications on the web, including information retrieval, recommender systems, and metadata annotation. Regardless of whether they are built manually by domain experts or with automatic pipelines, KGs are often incomplete. Recent work has begun to explore the use of textual descriptions available in knowledge graphs to learn vector representations of entities in order to preform link prediction. However, the extent to which these representations learned for link prediction generalize to other tasks is unclear. This is important given the cost of learning such representations. Ideally, we would prefer representations that do not need to be trained again when transferring to a different task, while retaining reasonable performance. In this work, we propose a holistic evaluation protocol for entity representations learned via a link prediction objective. We consider the inductive link prediction and entity classification tasks, which involve entities not seen during training. We also consider an information retrieval task for entity-oriented search. We evaluate an architecture based on a pretrained language model, that exhibits strong generalization to entities not observed during training, and outperforms related state-of-the-art methods (22% MRR improvement in link prediction on average). We further provide evidence that the learned representations transfer well to other tasks without fine-tuning. In the entity classification task we obtain an average improvement of 16% in accuracy compared with baselines that also employ pre-trained models. In the information retrieval task, we obtain significant improvements of up to 8.8% in NDCG@10 for natural language queries. We thus show that the learned representations are not limited KG-specific tasks, and have greater generalization properties than evaluated in previous work.

Daniel Daza, Michael Cochez

Recent works on representation learning for Knowledge Graphs have moved beyond the problem of link prediction, to answering queries of an arbitrary structure. Existing methods are based on ad-hoc mechanisms that require training with a diverse set of query structures. We propose a more general architecture that employs a graph neural network to encode a graph representation of the query, where nodes correspond to entities and variables. The generality of our method allows it to encode a more diverse set of query types in comparison to previous work. Our method shows competitive performance against previous models for complex queries, and in contrast with these models, it can answer complex queries when trained for link prediction only. We show that the model learns entity embeddings that capture the notion of entity type without explicit supervision.