Carl Yang

Yue Yu, Xuan Kan, Hejie Cui et al. · cmu

Functional magnetic resonance imaging (fMRI) has become one of the most common imaging modalities for brain function analysis. Recently, graph neural networks (GNN) have been adopted for fMRI analysis with superior performance. Unfortunately, traditional functional brain networks are mainly constructed based on similarities among region of interests (ROI), which are noisy and agnostic to the downstream prediction tasks and can lead to inferior results for GNN-based models. To better adapt GNNs for fMRI analysis, we propose TBDS, an end-to-end framework based on \underline{T}ask-aware \underline{B}rain connectivity \underline{D}AG (short for Directed Acyclic Graph) \underline{S}tructure generation for fMRI analysis. The key component of TBDS is the brain network generator which adopts a DAG learning approach to transform the raw time-series into task-aware brain connectivities. Besides, we design an additional contrastive regularization to inject task-specific knowledge during the brain network generation process. Comprehensive experiments on two fMRI datasets, namely Adolescent Brain Cognitive Development (ABCD) and Philadelphia Neuroimaging Cohort (PNC) datasets demonstrate the efficacy of TBDS. In addition, the generated brain networks also highlight the prediction-related brain regions and thus provide unique interpretations of the prediction results. Our implementation will be published to https://github.com/yueyu1030/TBDS upon acceptance.

Xuan Kan, Wei Dai, Hejie Cui et al.

Human brains are commonly modeled as networks of Regions of Interest (ROIs) and their connections for the understanding of brain functions and mental disorders. Recently, Transformer-based models have been studied over different types of data, including graphs, shown to bring performance gains widely. In this work, we study Transformer-based models for brain network analysis. Driven by the unique properties of data, we model brain networks as graphs with nodes of fixed size and order, which allows us to (1) use connection profiles as node features to provide natural and low-cost positional information and (2) learn pair-wise connection strengths among ROIs with efficient attention weights across individuals that are predictive towards downstream analysis tasks. Moreover, we propose an Orthonormal Clustering Readout operation based on self-supervised soft clustering and orthonormal projection. This design accounts for the underlying functional modules that determine similar behaviors among groups of ROIs, leading to distinguishable cluster-aware node embeddings and informative graph embeddings. Finally, we re-standardize the evaluation pipeline on the only one publicly available large-scale brain network dataset of ABIDE, to enable meaningful comparison of different models. Experiment results show clear improvements of our proposed Brain Network Transformer on both the public ABIDE and our restricted ABCD datasets. The implementation is available at https://github.com/Wayfear/BrainNetworkTransformer.

Xuan Kan, Hejie Cui, Joshua Lukemire et al.

Functional magnetic resonance imaging (fMRI) is one of the most common imaging modalities to investigate brain functions. Recent studies in neuroscience stress the great potential of functional brain networks constructed from fMRI data for clinical predictions. Traditional functional brain networks, however, are noisy and unaware of downstream prediction tasks, while also incompatible with the deep graph neural network (GNN) models. In order to fully unleash the power of GNNs in network-based fMRI analysis, we develop FBNETGEN, a task-aware and interpretable fMRI analysis framework via deep brain network generation. In particular, we formulate (1) prominent region of interest (ROI) features extraction, (2) brain networks generation, and (3) clinical predictions with GNNs, in an end-to-end trainable model under the guidance of particular prediction tasks. Along with the process, the key novel component is the graph generator which learns to transform raw time-series features into task-oriented brain networks. Our learnable graphs also provide unique interpretations by highlighting prediction-related brain regions. Comprehensive experiments on two datasets, i.e., the recently released and currently largest publicly available fMRI dataset Adolescent Brain Cognitive Development (ABCD), and the widely-used fMRI dataset PNC, prove the superior effectiveness and interpretability of FBNETGEN. The implementation is available at https://github.com/Wayfear/FBNETGEN.

Ran Xu, Hejie Cui, Yue Yu et al. · gatech

Clinical natural language processing requires methods that can address domain-specific challenges, such as complex medical terminology and clinical contexts. Recently, large language models (LLMs) have shown promise in this domain. Yet, their direct deployment can lead to privacy issues and are constrained by resources. To address this challenge, we delve into synthetic clinical text generation using LLMs for clinical NLP tasks. We propose an innovative, resource-efficient approach, ClinGen, which infuses knowledge into the process. Our model involves clinical knowledge extraction and context-informed LLM prompting. Both clinical topics and writing styles are drawn from external domain-specific knowledge graphs and LLMs to guide data generation. Our extensive empirical study across 7 clinical NLP tasks and 16 datasets reveals that ClinGen consistently enhances performance across various tasks, effectively aligning the distribution of real datasets and significantly enriching the diversity of generated training instances. Our code is available at \url{https://github.com/ritaranx/ClinGen}.

Hejie Cui, Wei Dai, Yanqiao Zhu et al.

Human brains lie at the core of complex neurobiological systems, where the neurons, circuits, and subsystems interact in enigmatic ways. Understanding the structural and functional mechanisms of the brain has long been an intriguing pursuit for neuroscience research and clinical disorder therapy. Mapping the connections of the human brain as a network is one of the most pervasive paradigms in neuroscience. Graph Neural Networks (GNNs) have recently emerged as a potential method for modeling complex network data. Deep models, on the other hand, have low interpretability, which prevents their usage in decision-critical contexts like healthcare. To bridge this gap, we propose an interpretable framework to analyze disorder-specific Regions of Interest (ROIs) and prominent connections. The proposed framework consists of two modules: a brain-network-oriented backbone model for disease prediction and a globally shared explanation generator that highlights disorder-specific biomarkers including salient ROIs and important connections. We conduct experiments on three real-world datasets of brain disorders. The results verify that our framework can obtain outstanding performance and also identify meaningful biomarkers. All code for this work is available at https://github.com/HennyJie/IBGNN.git.

Ran Xu, Yue Yu, Hejie Cui et al.

Training deep neural networks (DNNs) with limited supervision has been a popular research topic as it can significantly alleviate the annotation burden. Self-training has been successfully applied in semi-supervised learning tasks, but one drawback of self-training is that it is vulnerable to the label noise from incorrect pseudo labels. Inspired by the fact that samples with similar labels tend to share similar representations, we develop a neighborhood-based sample selection approach to tackle the issue of noisy pseudo labels. We further stabilize self-training via aggregating the predictions from different rounds during sample selection. Experiments on eight tasks show that our proposed method outperforms the strongest self-training baseline with 1.83% and 2.51% performance gain for text and graph datasets on average. Our further analysis demonstrates that our proposed data selection strategy reduces the noise of pseudo labels by 36.8% and saves 57.3% of the time when compared with the best baseline. Our code and appendices will be uploaded to https://github.com/ritaranx/NeST.

Ran Xu, Yue Yu, Joyce C. Ho et al.

Scientific document classification is a critical task for a wide range of applications, but the cost of obtaining massive amounts of human-labeled data can be prohibitive. To address this challenge, we propose a weakly-supervised approach for scientific document classification using label names only. In scientific domains, label names often include domain-specific concepts that may not appear in the document corpus, making it difficult to match labels and documents precisely. To tackle this issue, we propose WANDER, which leverages dense retrieval to perform matching in the embedding space to capture the semantics of label names. We further design the label name expansion module to enrich the label name representations. Lastly, a self-training step is used to refine the predictions. The experiments on three datasets show that WANDER outperforms the best baseline by 11.9% on average. Our code will be published at https://github.com/ritaranx/wander.

Jiaying Lu, Jiaming Shen, Bo Xiong et al. · deepmind

Medical decision-making processes can be enhanced by comprehensive biomedical knowledge bases, which require fusing knowledge graphs constructed from different sources via a uniform index system. The index system often organizes biomedical terms in a hierarchy to provide the aligned entities with fine-grained granularity. To address the challenge of scarce supervision in the biomedical knowledge fusion (BKF) task, researchers have proposed various unsupervised methods. However, these methods heavily rely on ad-hoc lexical and structural matching algorithms, which fail to capture the rich semantics conveyed by biomedical entities and terms. Recently, neural embedding models have proved effective in semantic-rich tasks, but they rely on sufficient labeled data to be adequately trained. To bridge the gap between the scarce-labeled BKF and neural embedding models, we propose HiPrompt, a supervision-efficient knowledge fusion framework that elicits the few-shot reasoning ability of large language models through hierarchy-oriented prompts. Empirical results on the collected KG-Hi-BKF benchmark datasets demonstrate the effectiveness of HiPrompt.

Jiaying Lu, Yongchen Qian, Shifan Zhao et al.

Previous research has demonstrated the advantages of integrating data from multiple sources over traditional unimodal data, leading to the emergence of numerous novel multimodal applications. We propose a multimodal classification benchmark MuG with eight datasets that allows researchers to evaluate and improve their models. These datasets are collected from four various genres of games that cover tabular, textual, and visual modalities. We conduct multi-aspect data analysis to provide insights into the benchmark, including label balance ratios, percentages of missing features, distributions of data within each modality, and the correlations between labels and input modalities. We further present experimental results obtained by several state-of-the-art unimodal classifiers and multimodal classifiers, which demonstrate the challenging and multimodal-dependent properties of the benchmark. MuG is released at https://github.com/lujiaying/MUG-Bench with the data, tutorials, and implemented baselines.

Han Xie, Da Zheng, Jun Ma et al. · amazon-science

Model pre-training on large text corpora has been demonstrated effective for various downstream applications in the NLP domain. In the graph mining domain, a similar analogy can be drawn for pre-training graph models on large graphs in the hope of benefiting downstream graph applications, which has also been explored by several recent studies. However, no existing study has ever investigated the pre-training of text plus graph models on large heterogeneous graphs with abundant textual information (a.k.a. large graph corpora) and then fine-tuning the model on different related downstream applications with different graph schemas. To address this problem, we propose a framework of graph-aware language model pre-training (GALM) on a large graph corpus, which incorporates large language models and graph neural networks, and a variety of fine-tuning methods on downstream applications. We conduct extensive experiments on Amazon's real internal datasets and large public datasets. Comprehensive empirical results and in-depth analysis demonstrate the effectiveness of our proposed methods along with lessons learned.

Yuxuan Cao, Jiarong Xu, Carl Yang et al.

In recent years, graph pre-training has gained significant attention, focusing on acquiring transferable knowledge from unlabeled graph data to improve downstream performance. Despite these recent endeavors, the problem of negative transfer remains a major concern when utilizing graph pre-trained models to downstream tasks. Previous studies made great efforts on the issue of what to pre-train and how to pre-train by designing a variety of graph pre-training and fine-tuning strategies. However, there are cases where even the most advanced "pre-train and fine-tune" paradigms fail to yield distinct benefits. This paper introduces a generic framework W2PGNN to answer the crucial question of when to pre-train (i.e., in what situations could we take advantage of graph pre-training) before performing effortful pre-training or fine-tuning. We start from a new perspective to explore the complex generative mechanisms from the pre-training data to downstream data. In particular, W2PGNN first fits the pre-training data into graphon bases, each element of graphon basis (i.e., a graphon) identifies a fundamental transferable pattern shared by a collection of pre-training graphs. All convex combinations of graphon bases give rise to a generator space, from which graphs generated form the solution space for those downstream data that can benefit from pre-training. In this manner, the feasibility of pre-training can be quantified as the generation probability of the downstream data from any generator in the generator space. W2PGNN offers three broad applications: providing the application scope of graph pre-trained models, quantifying the feasibility of pre-training, and assistance in selecting pre-training data to enhance downstream performance. We provide a theoretically sound solution for the first application and extensive empirical justifications for the latter two applications.

Hejie Cui, Wei Dai, Yanqiao Zhu et al.

Mapping the connectome of the human brain using structural or functional connectivity has become one of the most pervasive paradigms for neuroimaging analysis. Recently, Graph Neural Networks (GNNs) motivated from geometric deep learning have attracted broad interest due to their established power for modeling complex networked data. Despite their superior performance in many fields, there has not yet been a systematic study of how to design effective GNNs for brain network analysis. To bridge this gap, we present BrainGB, a benchmark for brain network analysis with GNNs. BrainGB standardizes the process by (1) summarizing brain network construction pipelines for both functional and structural neuroimaging modalities and (2) modularizing the implementation of GNN designs. We conduct extensive experiments on datasets across cohorts and modalities and recommend a set of general recipes for effective GNN designs on brain networks. To support open and reproducible research on GNN-based brain network analysis, we host the BrainGB website at https://braingb.us with models, tutorials, examples, as well as an out-of-box Python package. We hope that this work will provide useful empirical evidence and offer insights for future research in this novel and promising direction.

Amit Roy, Juan Shu, Jia Li et al.

Graph Anomaly Detection (GAD) is a technique used to identify abnormal nodes within graphs, finding applications in network security, fraud detection, social media spam detection, and various other domains. A common method for GAD is Graph Auto-Encoders (GAEs), which encode graph data into node representations and identify anomalies by assessing the reconstruction quality of the graphs based on these representations. However, existing GAE models are primarily optimized for direct link reconstruction, resulting in nodes connected in the graph being clustered in the latent space. As a result, they excel at detecting cluster-type structural anomalies but struggle with more complex structural anomalies that do not conform to clusters. To address this limitation, we propose a novel solution called GAD-NR, a new variant of GAE that incorporates neighborhood reconstruction for graph anomaly detection. GAD-NR aims to reconstruct the entire neighborhood of a node, encompassing the local structure, self-attributes, and neighbor attributes, based on the corresponding node representation. By comparing the neighborhood reconstruction loss between anomalous nodes and normal nodes, GAD-NR can effectively detect any anomalies. Extensive experimentation conducted on six real-world datasets validates the effectiveness of GAD-NR, showcasing significant improvements (by up to 30% in AUC) over state-of-the-art competitors. The source code for GAD-NR is openly available. Importantly, the comparative analysis reveals that the existing methods perform well only in detecting one or two types of anomalies out of the three types studied. In contrast, GAD-NR excels at detecting all three types of anomalies across the datasets, demonstrating its comprehensive anomaly detection capabilities.

Qi Zhu, Chao Zhang, Chanyoung Park et al. · tsinghua

Graph Neural Networks (GNNs) are de facto node classification models in graph structured data. However, during testing-time, these algorithms assume no data shift, i.e., $\Pr_\text{train}(X,Y) = \Pr_\text{test}(X,Y)$. Domain adaption methods can be adopted for data shift, yet most of them are designed to only encourage similar feature distribution between source and target data. Conditional shift on classes can still affect such adaption. Fortunately, graph yields graph homophily across different data distributions. In response, we propose Shift-Robust Node Classification (SRNC) to address these limitations. We introduce an unsupervised cluster GNN on target graph to group the similar nodes by graph homophily. An adversarial loss with label information on source graph is used upon clustering objective. Then a shift-robust classifier is optimized on training graph and adversarial samples on target graph, which are generated by cluster GNN. We conduct experiments on both open-set shift and representation-shift, which demonstrates the superior accuracy of SRNC on generalizing to test graph with data shift. SRNC is consistently better than previous SoTA domain adaption algorithm on graph that progressively use model predictions on target graph for training.

Kai Zhang, Yu Wang, Hongyi Wang et al.

Federated learning (FL) can be essential in knowledge representation, reasoning, and data mining applications over multi-source knowledge graphs (KGs). A recent study FedE first proposes an FL framework that shares entity embeddings of KGs across all clients. However, entity embedding sharing from FedE would incur a severe privacy leakage. Specifically, the known entity embedding can be used to infer whether a specific relation between two entities exists in a private client. In this paper, we introduce a novel attack method that aims to recover the original data based on the embedding information, which is further used to evaluate the vulnerabilities of FedE. Furthermore, we propose a Federated learning paradigm with privacy-preserving Relation embedding aggregation (FedR) to tackle the privacy issue in FedE. Besides, relation embedding sharing can significantly reduce the communication cost due to its smaller size of queries. We conduct extensive experiments to evaluate FedR with five different KG embedding models and three datasets. Compared to FedE, FedR achieves similar utility and significant improvements regarding privacy-preserving effect and communication efficiency on the link prediction task.

Yi Yang, Yanqiao Zhu, Hejie Cui et al.

Brain networks characterize complex connectivities among brain regions as graph structures, which provide a powerful means to study brain connectomes. In recent years, graph neural networks have emerged as a prevalent paradigm of learning with structured data. However, most brain network datasets are limited in sample sizes due to the relatively high cost of data acquisition, which hinders the deep learning models from sufficient training. Inspired by meta-learning that learns new concepts fast with limited training examples, this paper studies data-efficient training strategies for analyzing brain connectomes in a cross-dataset setting. Specifically, we propose to meta-train the model on datasets of large sample sizes and transfer the knowledge to small datasets. In addition, we also explore two brain-network-oriented designs, including atlas transformation and adaptive task reweighing. Compared to other pre-training strategies, our meta-learning-based approach achieves higher and stabler performance, which demonstrates the effectiveness of our proposed solutions. The framework is also able to derive new insights regarding the similarities among datasets and diseases in a data-driven fashion.

Hejie Cui, Jiaying Lu, Ran Xu et al.

This comprehensive review aims to provide an overview of the current state of Healthcare Knowledge Graphs (HKGs), including their construction, utilization models, and applications across various healthcare and biomedical research domains. We thoroughly analyzed existing literature on HKGs, covering their construction methodologies, utilization techniques, and applications in basic science research, pharmaceutical research and development, clinical decision support, and public health. The review encompasses both model-free and model-based utilization approaches and the integration of HKGs with large language models (LLMs). We searched Google Scholar for relevant papers on HKGs and classified them into the following topics: HKG construction, HKG utilization, and their downstream applications in various domains. We also discussed their special challenges and the promise for future work. The review highlights the potential of HKGs to significantly impact biomedical research and clinical practice by integrating vast amounts of biomedical knowledge from multiple domains. The synergy between HKGs and LLMs offers promising opportunities for constructing more comprehensive knowledge graphs and improving the accuracy of healthcare applications. HKGs have emerged as a powerful tool for structuring medical knowledge, with broad applications across biomedical research, clinical decision-making, and public health. This survey serves as a roadmap for future research and development in the field of HKGs, highlighting the potential of combining knowledge graphs with advanced machine learning models for healthcare transformation.

Qiuchen Zhang, Hong kyu Lee, Jing Ma et al.

Graph Neural Networks (GNNs) have achieved great success in learning with graph-structured data. Privacy concerns have also been raised for the trained models which could expose the sensitive information of graphs including both node features and the structure information. In this paper, we aim to achieve node-level differential privacy (DP) for training GNNs so that a node and its edges are protected. Node DP is inherently difficult for GNNs because all direct and multi-hop neighbors participate in the calculation of gradients for each node via layer-wise message passing and there is no bound on how many direct and multi-hop neighbors a node can have, so existing DP methods will result in high privacy cost or poor utility due to high node sensitivity. We propose a Decoupled GNN with Differentially Private Approximate Personalized PageRank (DPAR) for training GNNs with an enhanced privacy-utility tradeoff. The key idea is to decouple the feature projection and message passing via a DP PageRank algorithm which learns the structure information and uses the top-$K$ neighbors determined by the PageRank for feature aggregation. By capturing the most important neighbors for each node and avoiding the layer-wise message passing, it bounds the node sensitivity and achieves improved privacy-utility tradeoff compared to layer-wise perturbation based methods. We theoretically analyze the node DP guarantee for the two processes combined together and empirically demonstrate better utilities of DPAR with the same level of node DP compared with state-of-the-art methods.

Yuanxin Zhuang, Lingjuan Lyu, Chuan Shi et al.

Graph neural networks (GNNs) have been widely used in modeling graph structured data, owing to its impressive performance in a wide range of practical applications. Recently, knowledge distillation (KD) for GNNs has enabled remarkable progress in graph model compression and knowledge transfer. However, most of the existing KD methods require a large volume of real data, which are not readily available in practice, and may preclude their applicability in scenarios where the teacher model is trained on rare or hard to acquire datasets. To address this problem, we propose the first end-to-end framework for data-free adversarial knowledge distillation on graph structured data (DFAD-GNN). To be specific, our DFAD-GNN employs a generative adversarial network, which mainly consists of three components: a pre-trained teacher model and a student model are regarded as two discriminators, and a generator is utilized for deriving training graphs to distill knowledge from the teacher model into the student model. Extensive experiments on various benchmark models and six representative datasets demonstrate that our DFAD-GNN significantly surpasses state-of-the-art data-free baselines in the graph classification task.

Xuan Kan, Zimu Li, Hejie Cui et al.

Biological networks are commonly used in biomedical and healthcare domains to effectively model the structure of complex biological systems with interactions linking biological entities. However, due to their characteristics of high dimensionality and low sample size, directly applying deep learning models on biological networks usually faces severe overfitting. In this work, we propose R-MIXUP, a Mixup-based data augmentation technique that suits the symmetric positive definite (SPD) property of adjacency matrices from biological networks with optimized training efficiency. The interpolation process in R-MIXUP leverages the log-Euclidean distance metrics from the Riemannian manifold, effectively addressing the swelling effect and arbitrarily incorrect label issues of vanilla Mixup. We demonstrate the effectiveness of R-MIXUP with five real-world biological network datasets on both regression and classification tasks. Besides, we derive a commonly ignored necessary condition for identifying the SPD matrices of biological networks and empirically study its influence on the model performance. The code implementation can be found in Appendix E.

Junru Chen, Yang Yang, Tao Yu et al.

Epilepsy is one of the most serious neurological diseases, affecting 1-2% of the world's population. The diagnosis of epilepsy depends heavily on the recognition of epileptic waves, i.e., disordered electrical brainwave activity in the patient's brain. Existing works have begun to employ machine learning models to detect epileptic waves via cortical electroencephalogram (EEG). However, the recently developed stereoelectrocorticography (SEEG) method provides information in stereo that is more precise than conventional EEG, and has been broadly applied in clinical practice. Therefore, we propose the first data-driven study to detect epileptic waves in a real-world SEEG dataset. While offering new opportunities, SEEG also poses several challenges. In clinical practice, epileptic wave activities are considered to propagate between different regions in the brain. These propagation paths, also known as the epileptogenic network, are deemed to be a key factor in the context of epilepsy surgery. However, the question of how to extract an exact epileptogenic network for each patient remains an open problem in the field of neuroscience. To address these challenges, we propose a novel model (BrainNet) that jointly learns the dynamic diffusion graphs and models the brain wave diffusion patterns. In addition, our model effectively aids in resisting label imbalance and severe noise by employing several self-supervised learning tasks and a hierarchical framework. By experimenting with the extensive real SEEG dataset obtained from multiple patients, we find that BrainNet outperforms several latest state-of-the-art baselines derived from time-series analysis.

Xuan Kan, Antonio Aodong Chen Gu, Hejie Cui et al.

Recent neuroimaging studies have highlighted the importance of network-centric brain analysis, particularly with functional magnetic resonance imaging. The emergence of Deep Neural Networks has fostered a substantial interest in predicting clinical outcomes and categorizing individuals based on brain networks. However, the conventional approach involving static brain network analysis offers limited potential in capturing the dynamism of brain function. Although recent studies have attempted to harness dynamic brain networks, their high dimensionality and complexity present substantial challenges. This paper proposes a novel methodology, Dynamic bRAin Transformer (DART), which combines static and dynamic brain networks for more effective and nuanced brain function analysis. Our model uses the static brain network as a baseline, integrating dynamic brain networks to enhance performance against traditional methods. We innovatively employ attention mechanisms, enhancing model explainability and exploiting the dynamic brain network's temporal variations. The proposed approach offers a robust solution to the low signal-to-noise ratio of blood-oxygen-level-dependent signals, a recurring issue in direct DNN modeling. It also provides valuable insights into which brain circuits or dynamic networks contribute more to final predictions. As such, DRAT shows a promising direction in neuroimaging studies, contributing to the comprehensive understanding of brain organization and the role of neural circuits.

Shuang Wu, Mingxuan Zhang, Yuantong Li et al.

Learning on Graphs (LoG) is widely used in multi-client systems when each client has insufficient local data, and multiple clients have to share their raw data to learn a model of good quality. One scenario is to recommend items to clients with limited historical data and sharing similar preferences with other clients in a social network. On the other hand, due to the increasing demands for the protection of clients' data privacy, Federated Learning (FL) has been widely adopted: FL requires models to be trained in a multi-client system and restricts sharing of raw data among clients. The underlying potential data-sharing conflict between LoG and FL is under-explored and how to benefit from both sides is a promising problem. In this work, we first formulate the Graph Federated Learning (GFL) problem that unifies LoG and FL in multi-client systems and then propose sharing hidden representation instead of the raw data of neighbors to protect data privacy as a solution. To overcome the biased gradient problem in GFL, we provide a gradient estimation method and its convergence analysis under the non-convex objective. In experiments, we evaluate our method in classification tasks on graphs. Our experiment shows a good match between our theory and the practice.

Jiarong Xu, Renhong Huang, Xin Jiang et al.

Pre-training on graph neural networks (GNNs) aims to learn transferable knowledge for downstream tasks with unlabeled data, and it has recently become an active research area. The success of graph pre-training models is often attributed to the massive amount of input data. In this paper, however, we identify the curse of big data phenomenon in graph pre-training: more training data do not necessarily lead to better downstream performance. Motivated by this observation, we propose a better-with-less framework for graph pre-training: fewer, but carefully chosen data are fed into a GNN model to enhance pre-training. The proposed pre-training pipeline is called the data-active graph pre-training (APT) framework, and is composed of a graph selector and a pre-training model. The graph selector chooses the most representative and instructive data points based on the inherent properties of graphs as well as predictive uncertainty. The proposed predictive uncertainty, as feedback from the pre-training model, measures the confidence level of the model in the data. When fed with the chosen data, on the other hand, the pre-training model grasps an initial understanding of the new, unseen data, and at the same time attempts to remember the knowledge learned from previous data. Therefore, the integration and interaction between these two components form a unified framework (APT), in which graph pre-training is performed in a progressive and iterative way. Experiment results show that the proposed APT is able to obtain an efficient pre-training model with fewer training data and better downstream performance.

Kaustubh D. Dhole, Carl Yang

Graph Neural Networks (GNNs) have shown tremendous strides in performance for graph-structured problems especially in the domains of natural language processing, computer vision and recommender systems. Inspired by the success of the transformer architecture, there has been an ever-growing body of work on attention variants of GNNs attempting to advance the state of the art in many of these problems. Incorporating "attention" into graph mining has been viewed as a way to overcome the noisiness, heterogenity and complexity associated with graph-structured data as well as to encode soft-inductive bias. It is hence crucial and advantageous to study these variants from a bird's-eye view to assess their strengths and weaknesses. We provide a systematic and focused tutorial centered around attention based GNNs in a hope to benefit researchers dealing with graph-structured problems. Our tutorial looks at GNN variants from the point of view of the attention function and iteratively builds the reader's understanding of different graph attention variants.

Hejie Cui, Xinyu Fang, Zihan Zhang et al.

Images contain rich relational knowledge that can help machines understand the world. Existing methods on visual knowledge extraction often rely on the pre-defined format (e.g., sub-verb-obj tuples) or vocabulary (e.g., relation types), restricting the expressiveness of the extracted knowledge. In this work, we take a first exploration to a new paradigm of open visual knowledge extraction. To achieve this, we present OpenVik which consists of an open relational region detector to detect regions potentially containing relational knowledge and a visual knowledge generator that generates format-free knowledge by prompting the large multimodality model with the detected region of interest. We also explore two data enhancement techniques for diversifying the generated format-free visual knowledge. Extensive knowledge quality evaluations highlight the correctness and uniqueness of the extracted open visual knowledge by OpenVik. Moreover, integrating our extracted knowledge across various visual reasoning applications shows consistent improvements, indicating the real-world applicability of OpenVik.

Tao Li, Kaiyuan Hou, Tuan Vinh et al.

Lead optimization in drug discovery requires improving therapeutic properties while ensuring that proposed molecular modifications correspond to feasible synthetic routes. Existing approaches either prioritize property scores without enforcing synthesizability, or rely on expensive enumeration over large reaction networks, while direct application of Large Language Models (LLMs) frequently produces chemically invalid structures. We introduce MolReAct, a framework that formulates lead optimization as a Markov Decision Process over a synthesis-constrained action space defined by validated reaction templates. A tool-augmented LLM agent serves as a dynamic reaction environment that invokes specialized chemical analysis tools to identify reactive sites and propose chemically grounded transformations from matched templates. A policy model trained via Group Relative Policy Optimization (GRPO) selects among these constrained actions to maximize long-term oracle reward across multi-step reaction trajectories. A SMILES-based caching mechanism further reduces end-to-end optimization time by approximately 43%. Across 13 property optimization tasks from the Therapeutic Data Commons and one structure-based docking task, MolReAct achieves an average Top-10 score of 0.563, outperforming the strongest synthesizable baseline by 10.4% in relative improvement, and attains the best sample efficiency on 10 of 14 tasks. Ablations confirm that both tool-augmented reaction proposals and trajectory-level policy optimization contribute complementary gains. By grounding every step in validated reaction templates, MolReAct produces molecules that are property-improved and each accompanied by an explicit synthetic pathway.

Ran Xu, Wenqi Shi, Yue Yu et al. · gatech

Developing effective biomedical retrieval models is important for excelling at knowledge-intensive biomedical tasks but still challenging due to the deficiency of sufficient publicly annotated biomedical data and computational resources. We present BMRetriever, a series of dense retrievers for enhancing biomedical retrieval via unsupervised pre-training on large biomedical corpora, followed by instruction fine-tuning on a combination of labeled datasets and synthetic pairs. Experiments on 5 biomedical tasks across 11 datasets verify BMRetriever's efficacy on various biomedical applications. BMRetriever also exhibits strong parameter efficiency, with the 410M variant outperforming baselines up to 11.7 times larger, and the 2B variant matching the performance of models with over 5B parameters. The training data and model checkpoints are released at \url{https://huggingface.co/BMRetriever} to ensure transparency, reproducibility, and application to new domains.

Ran Xu, Wenqi Shi, Yue Yu et al. · gatech

We present RAM-EHR, a Retrieval AugMentation pipeline to improve clinical predictions on Electronic Health Records (EHRs). RAM-EHR first collects multiple knowledge sources, converts them into text format, and uses dense retrieval to obtain information related to medical concepts. This strategy addresses the difficulties associated with complex names for the concepts. RAM-EHR then augments the local EHR predictive model co-trained with consistency regularization to capture complementary information from patient visits and summarized knowledge. Experiments on two EHR datasets show the efficacy of RAM-EHR over previous knowledge-enhanced baselines (3.4% gain in AUROC and 7.2% gain in AUPR), emphasizing the effectiveness of the summarized knowledge from RAM-EHR for clinical prediction tasks. The code will be published at \url{https://github.com/ritaranx/RAM-EHR}.

Ran Xu, Wenqi Shi, Yuchen Zhuang et al. · gatech

Retrieval-Augmented Generation (RAG) systems often struggle to handle multi-hop question-answering tasks accurately due to irrelevant context retrieval and limited complex reasoning capabilities. We introduce Collab-RAG, a collaborative training framework that leverages mutual enhancement between a white-box small language model (SLM) and a blackbox large language model (LLM) for RAG. Specifically, the SLM decomposes complex queries into simpler sub-questions, thus enhancing the accuracy of the retrieval and facilitating more effective reasoning by the black-box LLM. Concurrently, the black-box LLM provides feedback signals to improve the SLM's decomposition capability. We observe that Collab-RAG relies solely on supervision from an affordable black-box LLM without additional distillation from frontier LLMs, yet demonstrates strong generalization across multiple black-box LLMs. Experimental evaluations across five multi-hop QA datasets demonstrate that Collab-RAG substantially outperforms existing black-box-only and SLM fine-tuning baselines by 1.8%-14.2% on average. In particular, our fine-tuned 3B SLM surpasses a frozen 32B LLM in question decomposition, highlighting the efficiency of Collab-RAG in improving reasoning and retrieval for complex questions. The code of Collab-RAG is available on https://github.com/ritaranx/Collab-RAG/.

Yuzhang Xie, Jiaying Lu, Joyce Ho et al.

Linking (aligning) biomedical concepts across diverse data sources enables various integrative analyses, but it is challenging due to the discrepancies in concept naming conventions. Various strategies have been developed to overcome this challenge, such as those based on string-matching rules, manually crafted thesauri, and machine learning models. However, these methods are constrained by limited prior biomedical knowledge and can hardly generalize beyond the limited amounts of rules, thesauri, or training samples. Recently, large language models (LLMs) have exhibited impressive results in diverse biomedical NLP tasks due to their unprecedentedly rich prior knowledge and strong zero-shot prediction abilities. However, LLMs suffer from issues including high costs, limited context length, and unreliable predictions. In this research, we propose PromptLink, a novel biomedical concept linking framework that leverages LLMs. It first employs a biomedical-specialized pre-trained language model to generate candidate concepts that can fit in the LLM context windows. Then it utilizes an LLM to link concepts through two-stage prompts, where the first-stage prompt aims to elicit the biomedical prior knowledge from the LLM for the concept linking task and the second-stage prompt enforces the LLM to reflect on its own predictions to further enhance their reliability. Empirical results on the concept linking task between two EHR datasets and an external biomedical KG demonstrate the effectiveness of PromptLink. Furthermore, PromptLink is a generic framework without reliance on additional prior knowledge, context, or training data, making it well-suited for concept linking across various types of data sources. The source code is available at https://github.com/constantjxyz/PromptLink.

Zewen Liu, Xiaoda Wang, Bohan Wang et al.

Graph Neural Networks (GNNs) and differential equations (DEs) are two rapidly advancing areas of research that have shown remarkable synergy in recent years. GNNs have emerged as powerful tools for learning on graph-structured data, while differential equations provide a principled framework for modeling continuous dynamics across time and space. The intersection of these fields has led to innovative approaches that leverage the strengths of both, enabling applications in physics-informed learning, spatiotemporal modeling, and scientific computing. This survey aims to provide a comprehensive overview of the burgeoning research at the intersection of GNNs and DEs. We will categorize existing methods, discuss their underlying principles, and highlight their applications across domains such as molecular modeling, traffic prediction, and epidemic spreading. Furthermore, we identify open challenges and outline future research directions to advance this interdisciplinary field. A comprehensive paper list is provided at https://github.com/Emory-Melody/Awesome-Graph-NDEs. This survey serves as a resource for researchers and practitioners seeking to understand and contribute to the fusion of GNNs and DEs

Sungwon Kim, Yoonho Lee, Yunhak Oh et al.

Federated Learning (FL) on graphs enables collaborative model training to enhance performance without compromising the privacy of each client. However, existing methods often overlook the mutable nature of graph data, which frequently introduces new nodes and leads to shifts in label distribution. Since they focus solely on performing well on each client's local data, they are prone to overfitting to their local distributions (i.e., local overfitting), which hinders their ability to generalize to unseen data with diverse label distributions. In contrast, our proposed method, FedLoG, effectively tackles this issue by mitigating local overfitting. Our model generates global synthetic data by condensing the reliable information from each class representation and its structural information across clients. Using these synthetic data as a training set, we alleviate the local overfitting problem by adaptively generalizing the absent knowledge within each local dataset. This enhances the generalization capabilities of local models, enabling them to handle unseen data effectively. Our model outperforms baselines in our proposed experimental settings, which are designed to measure generalization power to unseen data in practical scenarios. Our code is available at https://github.com/sung-won-kim/FedLoG

Zitong Shi, Guancheng Wan, Wenke Huang et al.

LLM-based Multi-Agent Systems (MAS) have proven highly effective in solving complex problems by integrating multiple agents, each performing different roles. However, in sensitive domains, they face emerging privacy protection challenges. In this paper, we introduce the concept of Federated MAS, highlighting the fundamental differences between Federated MAS and traditional FL. We then identify key challenges in developing Federated MAS, including: 1) heterogeneous privacy protocols among agents, 2) structural differences in multi-party conversations, and 3) dynamic conversational network structures. To address these challenges, we propose Embedded Privacy-Enhancing Agents (EPEAgent), an innovative solution that integrates seamlessly into the Retrieval-Augmented Generation (RAG) phase and the context retrieval stage. This solution minimizes data flows, ensuring that only task-relevant, agent-specific information is shared. Additionally, we design and generate a comprehensive dataset to evaluate the proposed paradigm. Extensive experiments demonstrate that EPEAgent effectively enhances privacy protection while maintaining strong system performance. The code will be availiable at https://github.com/ZitongShi/EPEAgent

Ran Xu, Yuchen Zhuang, Yue Yu et al. · gatech

Retrieval-augmented generation (RAG) enhances large language models (LLMs) by integrating external knowledge retrieved at inference time. While RAG demonstrates strong performance on benchmarks largely derived from general-domain corpora like Wikipedia, its effectiveness under realistic, diverse retrieval scenarios remains underexplored. We evaluated RAG systems using MassiveDS, a large-scale datastore with mixture of knowledge, and identified critical limitations: retrieval mainly benefits smaller models, rerankers add minimal value, and no single retrieval source consistently excels. Moreover, current LLMs struggle to route queries across heterogeneous knowledge sources. These findings highlight the need for adaptive retrieval strategies before deploying RAG in real-world settings. Our code and data can be found at https://github.com/ritaranx/RAG_in_the_Wild.

Guanchen Wu, Linzhi Zheng, Han Xie et al.

The de-identification of private information in medical data is a crucial process to mitigate the risk of confidentiality breaches, particularly when patient personal details are not adequately removed before the release of medical records. Although rule-based and learning-based methods have been proposed, they often struggle with limited generalizability and require substantial amounts of annotated data for effective performance. Recent advancements in large language models (LLMs) have shown significant promise in addressing these issues due to their superior language comprehension capabilities. However, LLMs present challenges, including potential privacy risks when using commercial LLM APIs and high computational costs for deploying open-source LLMs locally. In this work, we introduce LPPA, an LLM-empowered Privacy-Protected PHI Annotation framework for clinical notes, targeting the English language. By fine-tuning LLMs locally with synthetic notes, LPPA ensures strong privacy protection and high PHI annotation accuracy. Extensive experiments demonstrate LPPA's effectiveness in accurately de-identifying private information, offering a scalable and efficient solution for enhancing patient privacy protection.

Ruiyu Wang, Tuan Vinh, Ran Xu et al.

Electronic health records (EHRs) support powerful clinical prediction models, but existing methods typically provide coarse, post hoc explanations that offer limited value for patient-level decision making. We introduce a knowledge graph (KG)-guided chain-of-thought (CoT) framework that generates clinically grounded and temporally consistent reasoning for visit-level disease prediction in MIMIC-III. ICD-9 codes are mapped to PrimeKG, from which disease-relevant nodes and multi-hop reasoning paths are extracted and used as scaffolds for CoT generation; only explanations whose conclusions match observed outcomes are retained. Lightweight LLaMA-3.1-Instruct-8B and Gemma-7B models are then fine-tuned on this supervision corpus. Across ten PrimeKG-mapped diseases and limited training cohorts (400 and 1000 cases), KG-guided models outperform strong classical baselines, achieving AUROC values of 0.66 to 0.70 and macro-AUPR values of 0.40 to 0.47. The models also transfer zero-shot to the CRADLE cohort, improving accuracy from approximately 0.40 to 0.51 up to 0.72 to 0.77. A blinded clinician evaluation shows consistent preference for KG-guided CoT explanations in clarity, relevance, and clinical correctness.

Ran Xu, Yuchen Zhuang, Zihan Dong et al. · gatech

Search-augmented LLMs often struggle with complex reasoning tasks due to ineffective multi-hop retrieval and limited reasoning ability. We propose AceSearcher, a cooperative self-play framework that trains a single large language model (LLM) to alternate between two roles: a decomposer that breaks down complex queries and a solver that integrates retrieved contexts for answer generation. AceSearcher couples supervised fine-tuning on a diverse mixture of search, reasoning, and decomposition tasks with reinforcement fine-tuning optimized for final answer accuracy, eliminating the need for intermediate annotations. Extensive experiments on three reasoning-intensive tasks across 10 datasets show that AceSearcher outperforms state-of-the-art baselines, achieving an average exact match improvement of 7.6%. Remarkably, on document-level finance reasoning tasks, AceSearcher-32B matches the performance of the DeepSeek-V3 model using less than 5% of its parameters. Even at smaller scales (1.5B and 8B), AceSearcher often surpasses existing search-augmented LLMs with up to 9x more parameters, highlighting its exceptional efficiency and effectiveness in tackling complex reasoning tasks. Our code will be published at https://github.com/ritaranx/AceSearcher and https://huggingface.co/AceSearcher.

Ruiyu Wang, Yuzhang Xie, Xiao Hu et al.

Assessing journal impact is central to scholarly communication, yet existing open resources rarely capture how collaboration structures and artificial intelligence (AI) research jointly shape venue prestige in biomedicine. We present BioMedJImpact, a large-scale, biomedical-oriented dataset designed to advance journal-level analysis of scientific impact and AI engagement. Built from 1.74 million PubMed Central articles across 2,744 journals, BioMedJImpact integrates bibliometric indicators, collaboration features, and LLM-derived semantic indicators for AI engagement. Specifically, the AI engagement feature is extracted through a reproducible three-stage LLM pipeline that we propose. Using this dataset, we analyze how collaboration intensity and AI engagement jointly influence scientific impact across pre- and post-pandemic periods (2016-2019, 2020-2023). Two consistent trends emerge: journals with higher collaboration intensity, particularly those with larger and more diverse author teams, tend to achieve greater citation impact, and AI engagement has become an increasingly strong correlate of journal prestige, especially in quartile rankings. To further validate the three-stage LLM pipeline we proposed for deriving the AI engagement feature, we conduct human evaluation, confirming substantial agreement in AI relevance detection and consistent subfield classification. Together, these contributions demonstrate that BioMedJImpact serves as both a comprehensive dataset capturing the intersection of biomedicine and AI, and a validated methodological framework enabling scalable, content-aware scientometric analysis of scientific impact and innovation dynamics. Code is available at https://github.com/JonathanWry/BioMedJImpact.

Meng Lu, Ran Xu, Yi Fang et al.

While recent vision-language models (VLMs) demonstrate strong image understanding, their ability to "think with images", i.e., to reason through multi-step visual interactions, remains limited. We introduce VISTA-Gym, a scalable training environment for incentivizing tool-integrated visual reasoning capabilities in VLMs. VISTA-Gym unifies diverse real-world multimodal reasoning tasks (7 tasks from 13 datasets in total) with a standardized interface for visual tools (e.g., grounding, parsing), executable interaction loops, verifiable feedback signals, and efficient trajectory logging, enabling visual agentic reinforcement learning at scale. While recent VLMs exhibit strong text-only reasoning, both proprietary and open-source models still struggle with tool selection, invocation, and coordination. With VISTA-Gym, we train VISTA-R1 to interleave tool-use with agentic reasoning via multi-turn trajectory sampling and end-to-end reinforcement learning. Extensive experiments across 11 public reasoning-intensive VQA benchmarks show that VISTA-R1-8B outperforms state-of-the-art baselines with similar sizes by 9.51%-18.72%, demonstrating VISTA-Gym as an effective training ground to unlock the tool-integrated reasoning capabilities for VLMs.

Ran Xu, Yuchen Zhuang, Yishan Zhong et al. · gatech

We introduce MedAgentGym, a scalable and interactive training environment designed to enhance coding-based biomedical reasoning capabilities in large language model (LLM) agents. MedAgentGym comprises 72,413 task instances across 129 categories derived from 12 authentic real-world biomedical scenarios. Tasks are encapsulated within executable sandbox environments, each featuring detailed task specifications, interactive feedback mechanisms, verifiable ground truth annotations, and scalable training trajectory generation. Extensive benchmarking of 29 LLMs reveals substantial performance disparities in biomedical data science between commercial and open-source LLMs. Leveraging efficient multi-threaded and multi-turn trajectory sampling in MedAgentGym, Med-Copilot achieves performance gains of +43.02% and +45.28% from offline and online reinforcement learning, respectively, demonstrating MedAgentGym as an effective training ground while establishing itself as a cost-effective, privacy-preserving alternative competitive with proprietary LLMs (gpt-4o). By offering a unified execution environment with a comprehensive benchmark and accessible, extensible training resources, MedAgentGym delivers an integrated platform to develop LLM-based coding assistants for advanced biomedical data science.

Shengbo Gong, Juntong Ni, Noveen Sachdeva et al.

Graph condensation (GC) is an emerging technique designed to learn a significantly smaller graph that retains the essential information of the original graph. This condensed graph has shown promise in accelerating graph neural networks while preserving performance comparable to those achieved with the original, larger graphs. Additionally, this technique facilitates downstream applications like neural architecture search and deepens our understanding of redundancies in large graphs. Despite the rapid development of GC methods, particularly for node classification, a unified evaluation framework is still lacking to systematically compare different GC methods or clarify key design choices for improving their effectiveness. To bridge these gaps, we introduce \textbf{GC4NC}, a comprehensive framework for evaluating diverse GC methods on node classification across multiple dimensions including performance, efficiency, privacy preservation, denoising ability, NAS effectiveness, and transferability. Our systematic evaluation offers novel insights into how condensed graphs behave and the critical design choices that drive their success. These findings pave the way for future advancements in GC methods, enhancing both performance and expanding their real-world applications. Our code is available at https://github.com/Emory-Melody/GraphSlim/tree/main/benchmark.

Ziyang Zhang, Hejie Cui, Ran Xu et al.

The growing availability of well-organized Electronic Health Records (EHR) data has enabled the development of various machine learning models towards disease risk prediction. However, existing risk prediction methods overlook the heterogeneity of complex diseases, failing to model the potential disease subtypes regarding their corresponding patient visits and clinical concept subgroups. In this work, we introduce TACCO, a novel framework that jointly discovers clusters of clinical concepts and patient visits based on a hypergraph modeling of EHR data. Specifically, we develop a novel self-supervised co-clustering framework that can be guided by the risk prediction task of specific diseases. Furthermore, we enhance the hypergraph model of EHR data with textual embeddings and enforce the alignment between the clusters of clinical concepts and patient visits through a contrastive objective. Comprehensive experiments conducted on the public MIMIC-III dataset and Emory internal CRADLE dataset over the downstream clinical tasks of phenotype classification and cardiovascular risk prediction demonstrate an average 31.25% performance improvement compared to traditional ML baselines and a 5.26% improvement on top of the vanilla hypergraph model without our co-clustering mechanism. In-depth model analysis, clustering results analysis, and clinical case studies further validate the improved utilities and insightful interpretations delivered by TACCO. Code is available at https://github.com/PericlesHat/TACCO.

Yao Su, Keqi Han, Mingjie Zeng et al.

Brain imaging analysis is fundamental in neuroscience, providing valuable insights into brain structure and function. Traditional workflows follow a sequential pipeline-brain extraction, registration, segmentation, parcellation, network generation, and classification-treating each step as an independent task. These methods rely heavily on task-specific training data and expert intervention to correct intermediate errors, making them particularly burdensome for high-dimensional neuroimaging data, where annotations and quality control are costly and time-consuming. We introduce UniBrain, a unified end-to-end framework that integrates all processing steps into a single optimization process, allowing tasks to interact and refine each other. Unlike traditional approaches that require extensive task-specific annotations, UniBrain operates with minimal supervision, leveraging only low-cost labels (i.e., classification and extraction) and a single labeled atlas. By jointly optimizing extraction, registration, segmentation, parcellation, network generation, and classification, UniBrain enhances both accuracy and computational efficiency while significantly reducing annotation effort. Experimental results demonstrate its superiority over existing methods across multiple tasks, offering a more scalable and reliable solution for neuroimaging analysis. Our code and data can be found at https://github.com/Anonymous7852/UniBrain

Wei Dai, Hejie Cui, Xuan Kan et al.

Brain networks, graphical models such as those constructed from MRI, have been widely used in pathological prediction and analysis of brain functions. Within the complex brain system, differences in neuronal connection strengths parcellate the brain into various functional modules (network communities), which are critical for brain analysis. However, identifying such communities within the brain has been a nontrivial issue due to the complexity of neuronal interactions. In this work, we propose a novel interpretable transformer-based model for joint hierarchical cluster identification and brain network classification. Extensive experimental results on real-world brain network datasets show that with the help of hierarchical clustering, the model achieves increased accuracy and reduced runtime complexity while providing plausible insight into the functional organization of brain regions. The implementation is available at https://github.com/DDVD233/THC.

Hejie Cui, Jiaying Lu, Yao Ge et al.

Graph neural networks (GNNs), as a group of powerful tools for representation learning on irregular data, have manifested superiority in various downstream tasks. With unstructured texts represented as concept maps, GNNs can be exploited for tasks like document retrieval. Intrigued by how can GNNs help document retrieval, we conduct an empirical study on a large-scale multi-discipline dataset CORD-19. Results show that instead of the complex structure-oriented GNNs such as GINs and GATs, our proposed semantics-oriented graph functions achieve better and more stable performance based on the BM25 retrieved candidates. Our insights in this case study can serve as a guideline for future work to develop effective GNNs with appropriate semantics-oriented inductive biases for textual reasoning tasks like document retrieval and classification. All code for this case study is available at https://github.com/HennyJie/GNN-DocRetrieval.

Hejie Cui, Zijie Lu, Pan Li et al.

Graph neural networks (GNNs) have been widely used in various graph-related problems such as node classification and graph classification, where superior performance is mainly established when natural node features are available. However, it is not well understood how GNNs work without natural node features, especially regarding the various ways to construct artificial ones. In this paper, we point out the two types of artificial node features, i.e., positional and structural node features, and provide insights on why each of them is more appropriate for certain tasks, i.e., positional node classification, structural node classification, and graph classification. Extensive experimental results on 10 benchmark datasets validate our insights, thus leading to a practical guideline on the choices between different artificial node features for GNNs on non-attributed graphs. The code is available at https://github.com/zjzijielu/gnn-positional-structural-node-features.

Guangji Bai, Zheng Chai, Chen Ling et al.

The burgeoning field of Large Language Models (LLMs), exemplified by sophisticated models like OpenAI's ChatGPT, represents a significant advancement in artificial intelligence. These models, however, bring forth substantial challenges in the high consumption of computational, memory, energy, and financial resources, especially in environments with limited resource capabilities. This survey aims to systematically address these challenges by reviewing a broad spectrum of techniques designed to enhance the resource efficiency of LLMs. We categorize methods based on their optimization focus: computational, memory, energy, financial, and network resources and their applicability across various stages of an LLM's lifecycle, including architecture design, pretraining, finetuning, and system design. Additionally, the survey introduces a nuanced categorization of resource efficiency techniques by their specific resource types, which uncovers the intricate relationships and mappings between various resources and corresponding optimization techniques. A standardized set of evaluation metrics and datasets is also presented to facilitate consistent and fair comparisons across different models and techniques. By offering a comprehensive overview of the current sota and identifying open research avenues, this survey serves as a foundational reference for researchers and practitioners, aiding them in developing more sustainable and efficient LLMs in a rapidly evolving landscape.

Wenqi Shi, Ran Xu, Yuchen Zhuang et al. · gatech

Large language models (LLMs) have demonstrated exceptional capabilities in planning and tool utilization as autonomous agents, but few have been developed for medical problem-solving. We propose EHRAgent, an LLM agent empowered with a code interface, to autonomously generate and execute code for multi-tabular reasoning within electronic health records (EHRs). First, we formulate an EHR question-answering task into a tool-use planning process, efficiently decomposing a complicated task into a sequence of manageable actions. By integrating interactive coding and execution feedback, EHRAgent learns from error messages and improves the originally generated code through iterations. Furthermore, we enhance the LLM agent by incorporating long-term memory, which allows EHRAgent to effectively select and build upon the most relevant successful cases from past experiences. Experiments on three real-world multi-tabular EHR datasets show that EHRAgent outperforms the strongest baseline by up to 29.6% in success rate. EHRAgent leverages the emerging few-shot learning capabilities of LLMs, enabling autonomous code generation and execution to tackle complex clinical tasks with minimal demonstrations.

Wenqi Shi, Ran Xu, Yuchen Zhuang et al. · gatech

Despite their improved capabilities in generation and reasoning, adapting large language models (LLMs) to the biomedical domain remains challenging due to their immense size and corporate privacy. In this work, we propose MedAdapter, a unified post-hoc adapter for test-time adaptation of LLMs towards biomedical applications. Instead of fine-tuning the entire LLM, MedAdapter effectively adapts the original model by fine-tuning only a small BERT-sized adapter to rank candidate solutions generated by LLMs. Experiments demonstrate that MedAdapter effectively adapts both white-box and black-box LLMs in biomedical reasoning, achieving average performance improvements of 25.48% and 11.31%, respectively, without requiring extensive computational resources or sharing data with third parties. MedAdapter also yields superior performance when combined with train-time adaptation, highlighting a flexible and complementary solution to existing adaptation methods. Faced with the challenges of balancing model performance, computational resources, and data privacy, MedAdapter provides an efficient, privacy-preserving, cost-effective, and transparent solution for adapting LLMs to the biomedical domain.