Large Language Models (LLMs) have demonstrated remarkable performance across various domains, including healthcare. However, their ability to effectively represent structured non-textual data, such as the alphanumeric medical codes used in records like ICD-10 or SNOMED-CT, is limited and has been particularly exposed in recent research. This paper examines the challenges LLMs face in processing medical codes due to the shortcomings of current tokenization methods. As a result, we introduce the UniStruct architecture to design a multimodal medical foundation model of unstructured text and structured data, which addresses these challenges by adapting subword tokenization techniques specifically for the structured medical codes. Our approach is validated through model pre-training on both an extensive internal medical database and a public repository of structured medical records. Trained on over 1 billion tokens on the internal medical database, the proposed model achieves up to a 23% improvement in evaluation metrics, with around 2% gain attributed to our proposed tokenization. Additionally, when evaluated on the EHRSHOT public benchmark with a 1/1000 fraction of the pre-training data, the UniStruct model improves performance on over 42% of the downstream tasks. Our approach not only enhances the representation and generalization capabilities of patient-centric models but also bridges a critical gap in representation learning models' ability to handle complex structured medical data, alongside unstructured text.

There is vivid research on adapting Large Language Models (LLMs) to perform a variety of tasks in high-stakes domains such as healthcare. Despite their popularity, there is a lack of understanding of the extent and contributing factors that allow LLMs to recall relevant knowledge and combine it with presented information in the clinical and biomedical domain: a fundamental pre-requisite for success on down-stream tasks. Addressing this gap, we use Multiple Choice and Abstractive Question Answering to conduct a large-scale empirical study on 22 datasets in three generalist and three specialist biomedical sub-domains. Our multifaceted analysis of the performance of 15 LLMs, further broken down by sub-domain, source of knowledge and model architecture, uncovers success factors such as instruction tuning that lead to improved recall and comprehension. We further show that while recently proposed domain-adapted models may lack adequate knowledge, directly fine-tuning on our collected medical knowledge datasets shows encouraging results, even generalising to unseen specialist sub-domains. We complement the quantitative results with a skill-oriented manual error analysis, which reveals a significant gap between the models' capabilities to simply recall necessary knowledge and to integrate it with the presented context. To foster research and collaboration in this field we share M-QALM, our resources, standardised methodology, and evaluation results, with the research community to facilitate further advancements in clinical knowledge representation learning within language models.

Graph Neural Networks (GNNs) are widely used for graph representation learning in many application domains. The expressiveness of vanilla GNNs is upper-bounded by 1-dimensional Weisfeiler-Leman (1-WL) test as they operate on rooted subtrees through iterative message passing. In this paper, we empower GNNs by injecting neighbor-connectivity information extracted from a new type of substructure. We first investigate different kinds of connectivities existing in a local neighborhood and identify a substructure called union subgraph, which is able to capture the complete picture of the 1-hop neighborhood of an edge. We then design a shortest-path-based substructure descriptor that possesses three nice properties and can effectively encode the high-order connectivities in union subgraphs. By infusing the encoded neighbor connectivities, we propose a novel model, namely Union Subgraph Neural Network (UnionSNN), which is proven to be strictly more powerful than 1-WL in distinguishing non-isomorphic graphs. Additionally, the local encoding from union subgraphs can also be injected into arbitrary message-passing neural networks (MPNNs) and Transformer-based models as a plugin. Extensive experiments on 18 benchmarks of both graph-level and node-level tasks demonstrate that UnionSNN outperforms state-of-the-art baseline models, with competitive computational efficiency. The injection of our local encoding to existing models is able to boost the performance by up to 11.09%. Our code is available at https://github.com/AngusMonroe/UnionSNN.

Computerised clinical coding approaches aim to automate the process of assigning a set of codes to medical records. While there is active research pushing the state of the art on clinical coding for hospitalized patients, the outpatient setting -- where doctors tend to non-hospitalised patients -- is overlooked. Although both settings can be formalised as a multi-label classification task, they present unique and distinct challenges, which raises the question of whether the success of inpatient clinical coding approaches translates to the outpatient setting. This paper is the first to investigate how well state-of-the-art deep learning-based clinical coding approaches work in the outpatient setting at hospital scale. To this end, we collect a large outpatient dataset comprising over 7 million notes documenting over half a million patients. We adapt four state-of-the-art clinical coding approaches to this setting and evaluate their potential to assist coders. We find evidence that clinical coding in outpatient settings can benefit from more innovations in popular inpatient coding benchmarks. A deeper analysis of the factors contributing to the success -- amount and form of data and choice of document representation -- reveals the presence of easy-to-solve examples, the coding of which can be completely automated with a low error rate.

Transformers have recently emerged as powerful neural networks for graph learning, showcasing state-of-the-art performance on several graph property prediction tasks. However, these results have been limited to small-scale graphs, where the computational feasibility of the global attention mechanism is possible. The next goal is to scale up these architectures to handle very large graphs on the scale of millions or even billions of nodes. With large-scale graphs, global attention learning is proven impractical due to its quadratic complexity w.r.t. the number of nodes. On the other hand, neighborhood sampling techniques become essential to manage large graph sizes, yet finding the optimal trade-off between speed and accuracy with sampling techniques remains challenging. This work advances representation learning on single large-scale graphs with a focus on identifying model characteristics and critical design constraints for developing scalable graph transformer (GT) architectures. We argue such GT requires layers that can adeptly learn both local and global graph representations while swiftly sampling the graph topology. As such, a key innovation of this work lies in the creation of a fast neighborhood sampling technique coupled with a local attention mechanism that encompasses a 4-hop reception field, but achieved through just 2-hop operations. This local node embedding is then integrated with a global node embedding, acquired via another self-attention layer with an approximate global codebook, before finally sent through a downstream layer for node predictions. The proposed GT framework, named LargeGT, overcomes previous computational bottlenecks and is validated on three large-scale node classification benchmarks. We report a 3x speedup and 16.8% performance gain on ogbn-products and snap-patents, while we also scale LargeGT on ogbn-papers100M with a 5.9% performance improvement.

Graph Neural Networks (GNNs) that are based on the message passing (MP) paradigm generally exchange information between 1-hop neighbors to build node representations at each layer. In principle, such networks are not able to capture long-range interactions (LRI) that may be desired or necessary for learning a given task on graphs. Recently, there has been an increasing interest in development of Transformer-based methods for graphs that can consider full node connectivity beyond the original sparse structure, thus enabling the modeling of LRI. However, MP-GNNs that simply rely on 1-hop message passing often fare better in several existing graph benchmarks when combined with positional feature representations, among other innovations, hence limiting the perceived utility and ranking of Transformer-like architectures. Here, we present the Long Range Graph Benchmark (LRGB) with 5 graph learning datasets: PascalVOC-SP, COCO-SP, PCQM-Contact, Peptides-func and Peptides-struct that arguably require LRI reasoning to achieve strong performance in a given task. We benchmark both baseline GNNs and Graph Transformer networks to verify that the models which capture long-range dependencies perform significantly better on these tasks. Therefore, these datasets are suitable for benchmarking and exploration of MP-GNNs and Graph Transformer architectures that are intended to capture LRI.