Vijay Prakash Dwivedi

Ladislav Rampášek, Mikhail Galkin, Vijay Prakash Dwivedi et al. · deepmind

We propose a recipe on how to build a general, powerful, scalable (GPS) graph Transformer with linear complexity and state-of-the-art results on a diverse set of benchmarks. Graph Transformers (GTs) have gained popularity in the field of graph representation learning with a variety of recent publications but they lack a common foundation about what constitutes a good positional or structural encoding, and what differentiates them. In this paper, we summarize the different types of encodings with a clearer definition and categorize them as being $\textit{local}$, $\textit{global}$ or $\textit{relative}$. The prior GTs are constrained to small graphs with a few hundred nodes, here we propose the first architecture with a complexity linear in the number of nodes and edges $O(N+E)$ by decoupling the local real-edge aggregation from the fully-connected Transformer. We argue that this decoupling does not negatively affect the expressivity, with our architecture being a universal function approximator on graphs. Our GPS recipe consists of choosing 3 main ingredients: (i) positional/structural encoding, (ii) local message-passing mechanism, and (iii) global attention mechanism. We provide a modular framework $\textit{GraphGPS}$ that supports multiple types of encodings and that provides efficiency and scalability both in small and large graphs. We test our architecture on 16 benchmarks and show highly competitive results in all of them, show-casing the empirical benefits gained by the modularity and the combination of different strategies.

Vijay Prakash Dwivedi, Ladislav Rampášek, Mikhail Galkin et al. · deepmind

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.

Aishik Nagar, Yutong Liu, Andy T. Liu et al.

Medical abstractive summarization faces the challenge of balancing faithfulness and informativeness. Current methods often sacrifice key information for faithfulness or introduce confabulations when prioritizing informativeness. While recent advancements in techniques like in-context learning (ICL) and fine-tuning have improved medical summarization, they often overlook crucial aspects such as faithfulness and informativeness without considering advanced methods like model reasoning and self-improvement. Moreover, the field lacks a unified benchmark, hindering systematic evaluation due to varied metrics and datasets. This paper addresses these gaps by presenting a comprehensive benchmark of six advanced abstractive summarization methods across three diverse datasets using five standardized metrics. Building on these findings, we propose uMedSum, a modular hybrid summarization framework that introduces novel approaches for sequential confabulation removal followed by key missing information addition, ensuring both faithfulness and informativeness. Our work improves upon previous GPT-4-based state-of-the-art (SOTA) medical summarization methods, significantly outperforming them in both quantitative metrics and qualitative domain expert evaluations. Notably, we achieve an average relative performance improvement of 11.8% in reference-free metrics over the previous SOTA. Doctors prefer uMedSum's summaries 6 times more than previous SOTA in difficult cases where there are chances of confabulations or missing information. These results highlight uMedSum's effectiveness and generalizability across various datasets and metrics, marking a significant advancement in medical summarization.

Kuluhan Binici, Abhinav Ramesh Kashyap, Viktor Schlegel et al.

Automatic Speech Recognition (ASR) systems are pivotal in transcribing speech into text, yet the errors they introduce can significantly degrade the performance of downstream tasks like summarization. This issue is particularly pronounced in clinical dialogue summarization, a low-resource domain where supervised data for fine-tuning is scarce, necessitating the use of ASR models as black-box solutions. Employing conventional data augmentation for enhancing the noise robustness of summarization models is not feasible either due to the unavailability of sufficient medical dialogue audio recordings and corresponding ASR transcripts. To address this challenge, we propose MEDSAGE, an approach for generating synthetic samples for data augmentation using Large Language Models (LLMs). Specifically, we leverage the in-context learning capabilities of LLMs and instruct them to generate ASR-like errors based on a few available medical dialogue examples with audio recordings. Experimental results show that LLMs can effectively model ASR noise, and incorporating this noisy data into the training process significantly improves the robustness and accuracy of medical dialogue summarization systems. This approach addresses the challenges of noisy ASR outputs in critical applications, offering a robust solution to enhance the reliability of clinical dialogue summarization.

Jiaxing Xu, Aihu Zhang, Qingtian Bian et al.

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.

Vijay Prakash Dwivedi, Chaitanya K. Joshi, Anh Tuan Luu et al.

In the last few years, graph neural networks (GNNs) have become the standard toolkit for analyzing and learning from data on graphs. This emerging field has witnessed an extensive growth of promising techniques that have been applied with success to computer science, mathematics, biology, physics and chemistry. But for any successful field to become mainstream and reliable, benchmarks must be developed to quantify progress. This led us in March 2020 to release a benchmark framework that i) comprises of a diverse collection of mathematical and real-world graphs, ii) enables fair model comparison with the same parameter budget to identify key architectures, iii) has an open-source, easy-to-use and reproducible code infrastructure, and iv) is flexible for researchers to experiment with new theoretical ideas. As of December 2022, the GitHub repository has reached 2,000 stars and 380 forks, which demonstrates the utility of the proposed open-source framework through the wide usage by the GNN community. In this paper, we present an updated version of our benchmark with a concise presentation of the aforementioned framework characteristics, an additional medium-sized molecular dataset AQSOL, similar to the popular ZINC, but with a real-world measured chemical target, and discuss how this framework can be leveraged to explore new GNN designs and insights. As a proof of value of our benchmark, we study the case of graph positional encoding (PE) in GNNs, which was introduced with this benchmark and has since spurred interest of exploring more powerful PE for Transformers and GNNs in a robust experimental setting.

Vijay Prakash Dwivedi, Yozen Liu, Anh Tuan Luu et al.

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.

Vijay Prakash Dwivedi, Charilaos Kanatsoulis, Shenyang Huang et al.

Graph machine learning has led to a significant increase in the capabilities of models that learn on arbitrary graph-structured data and has been applied to molecules, social networks, recommendation systems, and transportation, among other domains. Data in multi-tabular relational databases can also be constructed as 'relational entity graphs' for Relational Deep Learning (RDL) - a new blueprint that enables end-to-end representation learning without traditional feature engineering. Compared to arbitrary graph-structured data, relational entity graphs have key properties: (i) their structure is defined by primary-foreign key relationships between entities in different tables, (ii) the structural connectivity is a function of the relational schema defining a database, and (iii) the graph connectivity is temporal and heterogeneous in nature. In this paper, we provide a comprehensive review of RDL by first introducing the representation of relational databases as relational entity graphs, and then reviewing public benchmark datasets that have been used to develop and evaluate recent GNN-based RDL models. We discuss key challenges including large-scale multi-table integration and the complexities of modeling temporal dynamics and heterogeneous data, while also surveying foundational neural network methods and recent architectural advances specialized for relational entity graphs. Finally, we explore opportunities to unify these distinct modeling challenges, highlighting how RDL converges multiple sub-fields in graph machine learning towards the design of foundation models that can transform the processing of relational data.

Vijay Prakash Dwivedi, Viktor Schlegel, Andy T. Liu et al.

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.

Viktor Schlegel, Abhinav Ramesh Kashyap, Thanh-Tung Nguyen et al.

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.

Vignesh Kothapalli, Rishabh Ranjan, Valter Hudovernik et al.

Relational Foundation Models (RFMs) facilitate data-driven decision-making by learning from complex multi-table databases. However, the diverse relational databases needed to train such models are rarely public due to privacy constraints. While there are methods to generate synthetic tabular data of arbitrary size, incorporating schema structure and primary--foreign key connectivity for multi-table generation remains challenging. Here we introduce PluRel, a framework to synthesize multi-tabular relational databases from scratch. In a step-by-step fashion, PluRel models (1) schemas with directed graphs, (2) inter-table primary-foreign key connectivity with bipartite graphs, and, (3) feature distributions in tables via conditional causal mechanisms. The design space across these stages supports the synthesis of a wide range of diverse databases, while being computationally lightweight. Using PluRel, we observe for the first time that (1) RFM pretraining loss exhibits power-law scaling with the number of synthetic databases and total pretraining tokens, (2) scaling the number of synthetic databases improves generalization to real databases, and (3) synthetic pretraining yields strong base models for continued pretraining on real databases. Overall, our framework and results position synthetic data scaling as a promising paradigm for RFMs.

Anand Subramanian, Viktor Schlegel, Abhinav Ramesh Kashyap et al.

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.

Vijay Prakash Dwivedi, Anh Tuan Luu, Thomas Laurent et al.

Graph neural networks (GNNs) have become the standard learning architectures for graphs. GNNs have been applied to numerous domains ranging from quantum chemistry, recommender systems to knowledge graphs and natural language processing. A major issue with arbitrary graphs is the absence of canonical positional information of nodes, which decreases the representation power of GNNs to distinguish e.g. isomorphic nodes and other graph symmetries. An approach to tackle this issue is to introduce Positional Encoding (PE) of nodes, and inject it into the input layer, like in Transformers. Possible graph PE are Laplacian eigenvectors. In this work, we propose to decouple structural and positional representations to make easy for the network to learn these two essential properties. We introduce a novel generic architecture which we call LSPE (Learnable Structural and Positional Encodings). We investigate several sparse and fully-connected (Transformer-like) GNNs, and observe a performance increase for molecular datasets, from 1.79% up to 64.14% when considering learnable PE for both GNN classes.

Vijay Prakash Dwivedi, Xavier Bresson

We propose a generalization of transformer neural network architecture for arbitrary graphs. The original transformer was designed for Natural Language Processing (NLP), which operates on fully connected graphs representing all connections between the words in a sequence. Such architecture does not leverage the graph connectivity inductive bias, and can perform poorly when the graph topology is important and has not been encoded into the node features. We introduce a graph transformer with four new properties compared to the standard model. First, the attention mechanism is a function of the neighborhood connectivity for each node in the graph. Second, the positional encoding is represented by the Laplacian eigenvectors, which naturally generalize the sinusoidal positional encodings often used in NLP. Third, the layer normalization is replaced by a batch normalization layer, which provides faster training and better generalization performance. Finally, the architecture is extended to edge feature representation, which can be critical to tasks s.a. chemistry (bond type) or link prediction (entity relationship in knowledge graphs). Numerical experiments on a graph benchmark demonstrate the performance of the proposed graph transformer architecture. This work closes the gap between the original transformer, which was designed for the limited case of line graphs, and graph neural networks, that can work with arbitrary graphs. As our architecture is simple and generic, we believe it can be used as a black box for future applications that wish to consider transformer and graphs.