AHAM: Adapt, Help, Ask, Model -- Harvesting LLMs for literature mining

In an era marked by a rapid increase in scientific publications, researchers grapple with the challenge of keeping pace with field-specific advances. We present the `AHAM' methodology and a metric that guides the domain-specific \textbf{adapt}ation of the BERTopic topic modeling framework to improve scientific text analysis. By utilizing the LLaMa2 generative language model, we generate topic definitions via one-shot learning by crafting prompts with the \textbf{help} of domain experts to guide the LLM for literature mining by \textbf{asking} it to model the topic names. For inter-topic similarity evaluation, we leverage metrics from language generation and translation processes to assess lexical and semantic similarity of the generated topics. Our system aims to reduce both the ratio of outlier topics to the total number of topics and the similarity between topic definitions. The methodology has been assessed on a newly gathered corpus of scientific papers on literature-based discovery. Through rigorous evaluation by domain experts, AHAM has been validated as effective in uncovering intriguing and novel insights within broad research areas. We explore the impact of domain adaptation of sentence-transformers for the task of topic \textbf{model}ing using two datasets, each specialized to specific scientific domains within arXiv and medarxiv. We evaluate the impact of data size, the niche of adaptation, and the importance of domain adaptation. Our results suggest a strong interaction between domain adaptation and topic modeling precision in terms of outliers and topic definitions.

Latent Graphs for Semi-Supervised Learning on Biomedical Tabular Data

In the domain of semi-supervised learning, the current approaches insufficiently exploit the potential of considering inter-instance relationships among (un)labeled data. In this work, we address this limitation by providing an approach for inferring latent graphs that capture the intrinsic data relationships. By leveraging graph-based representations, our approach facilitates the seamless propagation of information throughout the graph, effectively incorporating global and local knowledge. Through evaluations on biomedical tabular datasets, we compare the capabilities of our approach to other contemporary methods. Our work demonstrates the significance of inter-instance relationship discovery as practical means for constructing robust latent graphs to enhance semi-supervised learning techniques. The experiments show that the proposed methodology outperforms contemporary state-of-the-art methods for (semi-)supervised learning on three biomedical datasets.

Latent Graph Powered Semi-Supervised Learning on Biomedical Tabular Data

In the domain of semi-supervised learning, the current approaches insufficiently exploit the potential of considering inter-instance relationships among (un)labeled data. In this work, we address this limitation by providing an approach for inferring latent graphs that capture the intrinsic data relationships. By leveraging graph-based representations, our approach facilitates the seamless propagation of information throughout the graph, enabling the effective incorporation of global and local knowledge. Through evaluations on biomedical tabular datasets, we compare the capabilities of our approach to other contemporary methods. Our work demonstrates the significance of inter-instance relationship discovery as practical means for constructing robust latent graphs to enhance semi-supervised learning techniques. Our method achieves state-of-the-art results on three biomedical datasets.

DDeMON: Ontology-based function prediction by Deep Learning from Dynamic Multiplex Networks

Biological systems can be studied at multiple levels of information, including gene, protein, RNA and different interaction networks levels. The goal of this work is to explore how the fusion of systems' level information with temporal dynamics of gene expression can be used in combination with non-linear approximation power of deep neural networks to predict novel gene functions in a non-model organism potato \emph{Solanum tuberosum}. We propose DDeMON (Dynamic Deep learning from temporal Multiplex Ontology-annotated Networks), an approach for scalable, systems-level inference of function annotation using time-dependent multiscale biological information. The proposed method, which is capable of considering billions of potential links between the genes of interest, was applied on experimental gene expression data and the background knowledge network to reliably classify genes with unknown function into five different functional ontology categories, linked to the experimental data set. Predicted novel functions of genes were validated using extensive protein domain search approach.

Link Analysis meets Ontologies: Are Embeddings the Answer?

The increasing amounts of semantic resources offer valuable storage of human knowledge; however, the probability of wrong entries increases with the increased size. The development of approaches that identify potentially spurious parts of a given knowledge base is thus becoming an increasingly important area of interest. In this work, we present a systematic evaluation of whether structure-only link analysis methods can already offer a scalable means to detecting possible anomalies, as well as potentially interesting novel relation candidates. Evaluating thirteen methods on eight different semantic resources, including Gene Ontology, Food Ontology, Marine Ontology and similar, we demonstrated that structure-only link analysis could offer scalable anomaly detection for a subset of the data sets. Further, we demonstrated that by considering symbolic node embedding, explanations of the predictions (links) could be obtained, making this branch of methods potentially more valuable than the black-box only ones. To our knowledge, this is currently one of the most extensive systematic studies of the applicability of different types of link analysis methods across semantic resources from different domains.

Prioritization of COVID-19-related literature via unsupervised keyphrase extraction and document representation learning

The COVID-19 pandemic triggered a wave of novel scientific literature that is impossible to inspect and study in a reasonable time frame manually. Current machine learning methods offer to project such body of literature into the vector space, where similar documents are located close to each other, offering an insightful exploration of scientific papers and other knowledge sources associated with COVID-19. However, to start searching, such texts need to be appropriately annotated, which is seldom the case due to the lack of human resources. In our system, the current body of COVID-19-related literature is annotated using unsupervised keyphrase extraction, facilitating the initial queries to the latent space containing the learned document embeddings (low-dimensional representations). The solution is accessible through a web server capable of interactive search, term ranking, and exploration of potentially interesting literature. We demonstrate the usefulness of the approach via case studies from the medicinal chemistry domain.

Semantic Reasoning from Model-Agnostic Explanations

With the wide adoption of black-box models, instance-based \emph{post hoc} explanation tools, such as LIME and SHAP became increasingly popular. These tools produce explanations, pinpointing contributions of key features associated with a given prediction. However, the obtained explanations remain at the raw feature level and are not necessarily understandable by a human expert without extensive domain knowledge. We propose ReEx (Reasoning with Explanations), a method applicable to explanations generated by arbitrary instance-level explainers, such as SHAP. By using background knowledge in the form of ontologies, ReEx generalizes instance explanations in a least general generalization-like manner. The resulting symbolic descriptions are specific for individual classes and offer generalizations based on the explainer's output. The derived semantic explanations are potentially more informative, as they describe the key attributes in the context of more general background knowledge, e.g., at the biological process level. We showcase ReEx's performance on nine biological data sets, showing that compact, semantic explanations can be obtained and are more informative than generic ontology mappings that link terms directly to feature names. ReEx is offered as a simple-to-use Python library and is compatible with tools such as SHAP and similar. To our knowledge, this is one of the first methods that directly couples semantic reasoning with contemporary model explanation methods. This paper is a preprint. Full version's doi is: 10.1109/SAMI50585.2021.9378668

Transfer Learning for Node Regression Applied to Spreading Prediction

Understanding how information propagates in real-life complex networks yields a better understanding of dynamic processes such as misinformation or epidemic spreading. The recently introduced branch of machine learning methods for learning node representations offers many novel applications, one of them being the task of spreading prediction addressed in this paper. We explore the utility of the state-of-the-art node representation learners when used to assess the effects of spreading from a given node, estimated via extensive simulations. Further, as many real-life networks are topologically similar, we systematically investigate whether the learned models generalize to previously unseen networks, showing that in some cases very good model transfer can be obtained. This work is one of the first to explore transferability of the learned representations for the task of node regression; we show there exist pairs of networks with similar structure between which the trained models can be transferred (zero-shot), and demonstrate their competitive performance. To our knowledge, this is one of the first attempts to evaluate the utility of zero-shot transfer for the task of node regression.

ReliefE: Feature Ranking in High-dimensional Spaces via Manifold Embeddings

Feature ranking has been widely adopted in machine learning applications such as high-throughput biology and social sciences. The approaches of the popular Relief family of algorithms assign importances to features by iteratively accounting for nearest relevant and irrelevant instances. Despite their high utility, these algorithms can be computationally expensive and not-well suited for high-dimensional sparse input spaces. In contrast, recent embedding-based methods learn compact, low-dimensional representations, potentially facilitating down-stream learning capabilities of conventional learners. This paper explores how the Relief branch of algorithms can be adapted to benefit from (Riemannian) manifold-based embeddings of instance and target spaces, where a given embedding's dimensionality is intrinsic to the dimensionality of the considered data set. The developed ReliefE algorithm is faster and can result in better feature rankings, as shown by our evaluation on 20 real-life data sets for multi-class and multi-label classification tasks. The utility of ReliefE for high-dimensional data sets is ensured by its implementation that utilizes sparse matrix algebraic operations. Finally, the relation of ReliefE to other ranking algorithms is studied via the Fuzzy Jaccard Index.