Abstract:Drug-Drug Interactions (DDIs) significantly influence therapeutic efficacy and patient safety. As experimental discovery is resource-intensive and time-consuming, efficient computational methodologies have become essential. The predominant paradigm formulates DDI prediction as a drug graph-based link prediction task. However, further progress is hindered by two fundamental challenges: (1) lack of high-quality data: most studies rely on small-scale DDI datasets and single-modal drug representations; (2) lack of standardized evaluation: inconsistent scenarios, varied metrics, and diverse baselines. To address the above issues, we propose OpenDDI, a comprehensive benchmark for DDI prediction. Specifically, (1) from the data perspective, OpenDDI unifies 6 widely used DDI datasets and 2 existing forms of drug representation, while additionally contributing 3 new large-scale LLM-augmented datasets and a new multimodal drug representation covering 5 modalities. (2) From the evaluation perspective, OpenDDI unifies 20 SOTA model baselines across 3 downstream tasks, with standardized protocols for data quality, effectiveness, generalization, robustness, and efficiency. Based on OpenDDI, we conduct a comprehensive evaluation and derive 10 valuable insights for DDI prediction while exposing current limitations to provide critical guidance for this rapidly evolving field. Our code is available at https://github.com/xiaoriwuguang/OpenDDI
Abstract:Recently, the rapid advancement of multimodal domains has driven a data-centric paradigm shift in graph ML, transitioning from text-attributed to multimodal-attributed graphs. This advancement significantly enhances data representation and expands the scope of graph downstream tasks, such as modality-oriented tasks, thereby improving the practical utility of graph ML. Despite its promise, limitations exist in the current neural paradigms: (1) Neglect Context in Modality Alignment: Most existing methods adopt topology-constrained or modality-specific operators as tokenizers. These aligners inevitably neglect graph context and inhibit modality interaction, resulting in suboptimal alignment. (2) Lack of Adaptation in Modality Fusion: Most existing methods are simple adaptations for 2-modality graphs and fail to adequately exploit aligned tokens equipped with topology priors during fusion, leading to poor generalizability and performance degradation. To address the above issues, we propose LION (c\underline{LI}ff\underline{O}rd \underline{N}eural paradigm) based on the Clifford algebra and decoupled graph neural paradigm (i.e., propagation-then-aggregation) to implement alignment-then-fusion in multimodal-attributed graphs. Specifically, we first construct a modality-aware geometric manifold grounded in Clifford algebra. This geometric-induced high-order graph propagation efficiently achieves modality interaction, facilitating modality alignment. Then, based on the geometric grade properties of aligned tokens, we propose adaptive holographic aggregation. This module integrates the energy and scale of geometric grades with learnable parameters to improve modality fusion. Extensive experiments on 9 datasets demonstrate that LION significantly outperforms SOTA baselines across 3 graph and 3 modality downstream tasks.
Abstract:Large language models (LLMs) trained with next-word-prediction have achieved success as clinical foundation models. Representations from these language backbones yield strong linear probe performance across biomedical tasks, suggesting that patient semantics emerge from next-token prediction at scale. However, this paradigm treats patients as a document to be summarized rather than a dynamical system to be simulated; a patient's trajectory emerges from their state evolving under interventions and time, requiring models that simulate dynamics rather than predict tokens. To address this, we introduce SMB-Structure, a world model for structured EHR that grounds a joint-embedding prediction architecture (JEPA) with next-token prediction (SFT). SFT grounds our model to reconstruct future patient states in token space, while JEPA predicts those futures in latent space from the initial patient representation alone, forcing trajectory dynamics to be encoded before the next state is observed. We validate across two large-scale cohorts: Memorial Sloan Kettering (23,319 oncology patients; 323,000+ patient-years) and INSPECT (19,402 pulmonary embolism patients). Using a linear probe evaluated at multiple points along the disease trajectory, we demonstrate that our training paradigm learns embeddings that capture disease dynamics not recoverable by autoregressive baselines, enabling SMB-Structure to achieve competitive performance on complex tasks characterized by high patient heterogeneity. Model weights are available at https://huggingface.co/standardmodelbio/SMB-v1-1.7B-Structure.
Abstract:Federated graph learning (FGL) enables collaborative training on graph data across multiple clients. With the rise of large language models (LLMs), textual attributes in FGL graphs are gaining attention. Text-attributed graph federated learning (TAG-FGL) improves FGL by explicitly leveraging LLMs to process and integrate these textual features. However, current TAG-FGL methods face three main challenges: \textbf{(1) Overhead.} LLMs for processing long texts incur high token and computation costs. To make TAG-FGL practical, we introduce graph condensation (GC) to reduce computation load, but this choice also brings new issues. \textbf{(2) Suboptimal.} To reduce LLM overhead, we introduce GC into TAG-FGL by compressing multi-hop texts/neighborhoods into a condensed core with fixed LLM surrogates. However, this one-shot condensation is often not client-adaptive, leading to suboptimal performance. \textbf{(3) Interpretability.} LLM-based condensation further introduces a black-box bottleneck: summaries lack faithful attribution and clear grounding to specific source spans, making local inspection and auditing difficult. To address the above issues, we propose \textbf{DANCE}, a new TAG-FGL paradigm with GC. To improve \textbf{suboptimal} performance, DANCE performs round-wise, model-in-the-loop condensation refresh using the latest global model. To enhance \textbf{interpretability}, DANCE preserves provenance by storing locally inspectable evidence packs that trace predictions to selected neighbors and source text spans. Across 8 TAG datasets, DANCE improves accuracy by \textbf{2.33\%} at an \textbf{8\%} condensation ratio, with \textbf{33.42\%} fewer tokens than baselines.
Abstract:Federated graph learning (FGL) enables collaborative training of graph neural networks (GNNs) across decentralized subgraphs without exposing raw data. While existing FGL methods often achieve high overall accuracy, we show that this average performance can conceal severe degradation on disadvantaged node groups. From a fairness perspective, these disparities arise systematically from three coupled sources: label skew toward majority patterns, topology confounding in message propagation, and aggregation dilution of updates from hard clients. To address this, we propose \textbf{BoostFGL}, a boosting-style framework for fairness-aware FGL. BoostFGL introduces three coordinated mechanisms: \ding{182} \emph{Client-side node boosting}, which reshapes local training signals to emphasize systematically under-served nodes; \ding{183} \emph{Client-side topology boosting}, which reallocates propagation emphasis toward reliable yet underused structures and attenuates misleading neighborhoods; and \ding{184} \emph{Server-side model boosting}, which performs difficulty- and reliability-aware aggregation to preserve informative updates from hard clients while stabilizing the global model. Extensive experiments on 9 datasets show that BoostFGL delivers substantial fairness gains, improving Overall-F1 by 8.43\%, while preserving competitive overall performance against strong FGL baselines.
Abstract:Improving reasoning capabilities of Large Language Models (LLMs), especially under parameter constraints, is crucial for real-world applications. Prior work proposes recurrent transformers, which allocate a fixed number of extra iterations per token to improve generation quality. After the first, standard forward pass, instead of verbalization, last-layer hidden states are fed back as inputs for additional iterations to refine token predictions. Yet we identify a latent overthinking phenomenon: easy token predictions that are already correct after the first pass are sometimes revised into errors in additional iterations. To address this, we propose Think-at-Hard (TaH), a dynamic latent thinking method that iterates deeper only at hard tokens. It employs a lightweight neural decider to trigger latent iterations only at tokens that are likely incorrect after the standard forward pass. During latent iterations, Low-Rank Adaptation (LoRA) modules shift the LLM objective from general next-token prediction to focused hard-token refinement. We further introduce a duo-causal attention mechanism that extends attention from the token sequence dimension to an additional iteration depth dimension. This enables cross-iteration information flow while maintaining full sequential parallelism. Experiments show that TaH boosts LLM reasoning performance across five challenging benchmarks while maintaining the same parameter count. Compared with baselines that iterate twice for all output tokens, TaH delivers 8.1-11.3% accuracy gains while exempting 94% of tokens from the second iteration. Against strong single-iteration Qwen3 models finetuned with the same data, it also delivers 4.0-5.0% accuracy gains. When allowing less than 3% additional parameters from LoRA and the iteration decider, the gains increase to 8.5-12.6% and 5.3-5.4%, respectively. Our code is available at https://github.com/thu-nics/TaH.
Abstract:Diffusion models have achieved remarkable success in generative tasks but suffer from high computational costs due to their iterative sampling process and quadratic attention costs. Existing training-free acceleration strategies that reduce per-step computation cost, while effectively reducing sampling time, demonstrate low faithfulness compared to the original baseline. We hypothesize that this fidelity gap arises because (a) different prompts correspond to varying denoising trajectory, and (b) such methods do not consider the underlying ODE formulation and its numerical solution. In this paper, we propose Stability-guided Adaptive Diffusion Acceleration (SADA), a novel paradigm that unifies step-wise and token-wise sparsity decisions via a single stability criterion to accelerate sampling of ODE-based generative models (Diffusion and Flow-matching). For (a), SADA adaptively allocates sparsity based on the sampling trajectory. For (b), SADA introduces principled approximation schemes that leverage the precise gradient information from the numerical ODE solver. Comprehensive evaluations on SD-2, SDXL, and Flux using both EDM and DPM++ solvers reveal consistent $\ge 1.8\times$ speedups with minimal fidelity degradation (LPIPS $\leq 0.10$ and FID $\leq 4.5$) compared to unmodified baselines, significantly outperforming prior methods. Moreover, SADA adapts seamlessly to other pipelines and modalities: It accelerates ControlNet without any modifications and speeds up MusicLDM by $1.8\times$ with $\sim 0.01$ spectrogram LPIPS.
Abstract:In the era of big data applications, Federated Graph Learning (FGL) has emerged as a prominent solution that reconcile the tradeoff between optimizing the collective intelligence between decentralized datasets holders and preserving sensitive information to maximum. Existing FGL surveys have contributed meaningfully but largely focus on integrating Federated Learning (FL) and Graph Machine Learning (GML), resulting in early stage taxonomies that emphasis on methodology and simulated scenarios. Notably, a data centric perspective, which systematically examines FGL methods through the lens of data properties and usage, remains unadapted to reorganize FGL research, yet it is critical to assess how FGL studies manage to tackle data centric constraints to enhance model performances. This survey propose a two-level data centric taxonomy: Data Characteristics, which categorizes studies based on the structural and distributional properties of datasets used in FGL, and Data Utilization, which analyzes the training procedures and techniques employed to overcome key data centric challenges. Each taxonomy level is defined by three orthogonal criteria, each representing a distinct data centric configuration. Beyond taxonomy, this survey examines FGL integration with Pretrained Large Models, showcases realistic applications, and highlights future direction aligned with emerging trends in GML.
Abstract:Federated Graph Learning (FGL) is an emerging distributed learning paradigm that enables collaborative model training over decentralized graph-structured data while preserving local privacy. Existing FGL methods can be categorized into two optimization architectures: (1) the Server-Client (S-C) paradigm, where clients upload local models for server-side aggregation; and (2) the Client-Client (C-C) paradigm, which allows direct information exchange among clients to support personalized training. Compared to S-C, the C-C architecture better captures global graph knowledge and enables fine-grained optimization through customized peer-to-peer communication. However, current C-C methods often broadcast identical and redundant node embeddings, incurring high communication costs and privacy risks. To address this, we propose FedC4, a novel framework that combines graph Condensation with Client-Client Collaboration. Instead of transmitting raw node-level features, FedC4 distills each client's private graph into a compact set of synthetic node embeddings, reducing communication overhead and enhancing privacy. In addition, FedC4 introduces three modules that allow source clients to send distinct node representations tailored to target clients'graph structures, enabling personalized optimization with global guidance. Extensive experiments on eight real-world datasets show that FedC4 outperforms state-of-the-art baselines in both performance and communication efficiency.
Abstract:Multi-modal learning has significantly advanced generative AI, especially in vision-language modeling. Innovations like GPT-4V and open-source projects such as LLaVA have enabled robust conversational agents capable of zero-shot task completions. However, applying these technologies in the biomedical field presents unique challenges. Recent initiatives like LLaVA-Med have started to adapt instruction-tuning for biomedical contexts using large datasets such as PMC-15M. Our research offers three key contributions: (i) we present a new instruct dataset enriched with medical image-text pairs from Claude3-Opus and LLaMA3 70B, (ii) we propose a novel image encoding strategy using hierarchical representations to improve fine-grained biomedical visual comprehension, and (iii) we develop the Llama3-Med model, which achieves state-of-the-art zero-shot performance on biomedical visual question answering benchmarks, with an average performance improvement of over 10% compared to previous methods. These advancements provide more accurate and reliable tools for medical professionals, bridging gaps in current multi-modal conversational assistants and promoting further innovations in medical AI.