Jiaming Cui

Lingkai Kong, Jiaming Cui, Haotian Sun et al. · tsinghua

Diffusion-based graph generative models have recently obtained promising results for graph generation. However, existing diffusion-based graph generative models are mostly one-shot generative models that apply Gaussian diffusion in the dequantized adjacency matrix space. Such a strategy can suffer from difficulty in model training, slow sampling speed, and incapability of incorporating constraints. We propose an \emph{autoregressive diffusion} model for graph generation. Unlike existing methods, we define a node-absorbing diffusion process that operates directly in the discrete graph space. For forward diffusion, we design a \emph{diffusion ordering network}, which learns a data-dependent node absorbing ordering from graph topology. For reverse generation, we design a \emph{denoising network} that uses the reverse node ordering to efficiently reconstruct the graph by predicting the node type of the new node and its edges with previously denoised nodes at a time. Based on the permutation invariance of graph, we show that the two networks can be jointly trained by optimizing a simple lower bound of data likelihood. Our experiments on six diverse generic graph datasets and two molecule datasets show that our model achieves better or comparable generation performance with previous state-of-the-art, and meanwhile enjoys fast generation speed.

Lingkai Kong, Wenhao Mu, Jiaming Cui et al.

Decision-focused learning (DFL), which differentiates through the KKT conditions, has recently emerged as a powerful approach for predict-then-optimize problems. However, under probabilistic settings, DFL faces three major bottlenecks: model mismatch error, sample average approximation error, and gradient approximation error. Model mismatch error stems from the misalignment between the model's parameterized predictive distribution and the true probability distribution. Sample average approximation error arises when using finite samples to approximate the expected optimization objective. Gradient approximation error occurs when the objectives are non-convex and KKT conditions cannot be directly applied. In this paper, we present DF2, the first distribution-free decision-focused learning method designed to mitigate these three bottlenecks. Rather than depending on a task-specific forecaster that requires precise model assumptions, our method directly learns the expected optimization function during training. To efficiently learn this function in a data-driven manner, we devise an attention-based model architecture inspired by the distribution-based parameterization of the expected objective. We evaluate DF2 on two synthetic problems and three real-world problems, demonstrating the effectiveness of DF2. Our code is available at: https://github.com/Lingkai-Kong/DF2.

Lingkai Kong, Jiaming Cui, Yuchen Zhuang et al.

Decision-focused learning (DFL) was recently proposed for stochastic optimization problems that involve unknown parameters. By integrating predictive modeling with an implicitly differentiable optimization layer, DFL has shown superior performance to the standard two-stage predict-then-optimize pipeline. However, most existing DFL methods are only applicable to convex problems or a subset of nonconvex problems that can be easily relaxed to convex ones. Further, they can be inefficient in training due to the requirement of solving and differentiating through the optimization problem in every training iteration. We propose SO-EBM, a general and efficient DFL method for stochastic optimization using energy-based models. Instead of relying on KKT conditions to induce an implicit optimization layer, SO-EBM explicitly parameterizes the original optimization problem using a differentiable optimization layer based on energy functions. To better approximate the optimization landscape, we propose a coupled training objective that uses a maximum likelihood loss to capture the optimum location and a distribution-based regularizer to capture the overall energy landscape. Finally, we propose an efficient training procedure for SO-EBM with a self-normalized importance sampler based on a Gaussian mixture proposal. We evaluate SO-EBM in three applications: power scheduling, COVID-19 resource allocation, and non-convex adversarial security game, demonstrating the effectiveness and efficiency of SO-EBM.

Kavana Venkatesh, Jafar Isbarov, Saad Amin et al.

Cascade attacks in LLM multi-agent systems (MAS) arise when adversarial influence propagates across agents and leads to escalated system-level failures through complex agent interactions. Detecting such cascades is challenging, as their signals are distributed, tightly coupled across interaction channels, and often appear plausibly benign locally but may unfold quickly either within a single turn or gradually across multiple turns. Existing defenses, being largely local and text-centric, fail to capture such cross-channel, temporally coordinated dynamics of cascade propagation. Therefore, we propose CASPIAN, the first framework that provides a unified, cross-channel causal analysis of cascade behavior in LLM-MAS through online monitoring of dynamic influence propagation across agents. CASPIAN models multi-agent interactions using a unified, dynamic causal influence matrix across channels, estimated efficiently via a late-interaction conditional transfer entropy (LI-CTE) formulation, thereby enabling the detection of cascade onset from emergent system-level structure rather than isolated anomalies. It further performs online causal attribution, identifying the origin, bridge, and amplifier agents driving the cascade and reconstructing its principal propagation pathways, capabilities not supported by existing methods. Across diverse multi-agent frameworks and benchmarks, CASPIAN consistently outperforms semantic guardrails, LLM-based judges, and graph-based anomaly detectors in both detection accuracy and early cascade identification while operating with sub-1% relative overhead latency. These results demonstrate that unified cross-channel causal modeling is essential for reliably detecting and understanding cascade failures in LLM multi-agent systems.

Jiaming Cui, Jiming Chen, Liang Li

Robust and accurate pose estimation in unknown environments is an essential part of robotic applications. We focus on LiDAR-based point-to-point ICP combined with effective semantic information. This paper proposes a novel semantic information-assisted ICP method named SAGE-ICP, which leverages semantics in odometry. The semantic information for the whole scan is timely and efficiently extracted by a 3D convolution network, and these point-wise labels are deeply involved in every part of the registration, including semantic voxel downsampling, data association, adaptive local map, and dynamic vehicle removal. Unlike previous semantic-aided approaches, the proposed method can improve localization accuracy in large-scale scenes even if the semantic information has certain errors. Experimental evaluations on KITTI and KITTI-360 show that our method outperforms the baseline methods, and improves accuracy while maintaining real-time performance, i.e., runs faster than the sensor frame rate.

Wenjin Li, Jiaming Cui

Large Language Models (LLMs) have demonstrated strong potential for many mathematical problems. However, their performance on graph algorithmic tasks is still unsatisfying, since graphs are naturally more complex in topology and often require systematic multi-step reasoning, especially on larger graphs. Motivated by this gap, we propose GraphDC, a Divide-and-Conquer multi-agent framework for scalable graph algorithm reasoning. Specifically, inspired by Divide-and-Conquer design, GraphDC decomposes an input graph into smaller subgraphs, assigns each subgraph to a specialized agent for local reasoning, and uses a master agent to integrate the local outputs with inter-subgraph information to produce the final solution. This hierarchical design reduces the reasoning burden on individual agents, alleviates computational bottlenecks, and improves robustness on large graph instances. Extensive experiments show that GraphDC consistently outperforms existing methods on graph algorithm reasoning across diverse tasks and scales, especially on larger instances where direct end-to-end reasoning is less reliable.

Kavana Venkatesh, Yinhan He, Jundong Li et al.

Large language model (LLM)-based multi-agent systems enable expressive agent reasoning but are expensive to scale and poorly calibrated for timestep-aligned state-transition simulation, while classical agent-based models (ABMs) offer interpretability but struggle to integrate rich individual-level signals and non-stationary behaviors. We propose PhysicsAgentABM, which shifts inference to behaviorally coherent agent clusters: state-specialized symbolic agents encode mechanistic transition priors, a multimodal neural transition model captures temporal and interaction dynamics, and uncertainty-aware epistemic fusion yields calibrated cluster-level transition distributions. Individual agents then stochastically realize transitions under local constraints, decoupling population inference from entity-level variability. We further introduce ANCHOR, an LLM agent-driven clustering strategy based on cross-contextual behavioral responses and a novel contrastive loss, reducing LLM calls by up to 6-8 times. Experiments across public health, finance, and social sciences show consistent gains in event-time accuracy and calibration over mechanistic, neural, and LLM baselines. By re-architecting generative ABM around population-level inference with uncertainty-aware neuro-symbolic fusion, PhysicsAgentABM establishes a new paradigm for scalable and calibrated simulation with LLMs.

Haoxin Liu, Shangqing Xu, Zhiyuan Zhao et al.

Time series data are ubiquitous across a wide range of real-world domains. While real-world time series analysis (TSA) requires human experts to integrate numerical series data with multimodal domain-specific knowledge, most existing TSA models rely solely on numerical data, overlooking the significance of information beyond numerical series. This oversight is due to the untapped potential of textual series data and the absence of a comprehensive, high-quality multimodal dataset. To overcome this obstacle, we introduce Time-MMD, the first multi-domain, multimodal time series dataset covering 9 primary data domains. Time-MMD ensures fine-grained modality alignment, eliminates data contamination, and provides high usability. Additionally, we develop MM-TSFlib, the first-cut multimodal time-series forecasting (TSF) library, seamlessly pipelining multimodal TSF evaluations based on Time-MMD for in-depth analyses. Extensive experiments conducted on Time-MMD through MM-TSFlib demonstrate significant performance enhancements by extending unimodal TSF to multimodality, evidenced by over 15% mean squared error reduction in general, and up to 40% in domains with rich textual data. More importantly, our datasets and library revolutionize broader applications, impacts, research topics to advance TSA. The dataset is available at https://github.com/AdityaLab/Time-MMD.

Yiqi Su, Ray Lee, Jiaming Cui et al.

Epidemiological forecasting from surveillance data is a hard problem and hybridizing mechanistic compartmental models with neural models is a natural direction. The mechanistic structure helps keep trajectories epidemiologically plausible, while neural components can capture non-stationary, data-adaptive effects. In practice, however, many seemingly straightforward couplings fail under partial observability and continually shifting transmission dynamics driven by behavior, waning immunity, seasonality, and interventions. We catalog these failure modes and show that robust performance requires making non-stationarity explicit: we extract multi-scale structure from the observed infection series and use it as an interpretable control signal for a controlled neural ODE coupled to an epidemiological model. Concretely, we decompose infections into trend, seasonal, and residual components and use these signals to drive continuous-time latent dynamics while jointly forecasting and inferring time-varying transmission, recovery, and immunity-loss rates. Across seasonal and non-seasonal settings, including early outbreaks and multi-wave regimes, our approach reduces long-horizon RMSE by 15-35%, improves peak timing error by 1-3 weeks, and lowers peak magnitude bias by up to 30% relative to strong time-series, neural ODE, and hybrid baselines, without relying on auxiliary covariates.

Rituparna Datta, Jiaming Cui, Gregory R. Madden et al.

Methicillin-resistant Staphylococcus aureus (MRSA) is a critical public health threat within hospitals as well as long-term care facilities. Better understanding of MRSA risks, evaluation of interventions and forecasting MRSA rates are important public health problems. Existing forecasting models rely on statistical or neural network approaches, which lack epidemiological interpretability, and have limited performance. Mechanistic epidemic models are difficult to calibrate and limited in incorporating diverse datasets. We present CALYPSO, a hybrid framework that integrates neural networks with mechanistic metapopulation models to capture the spread dynamics of infectious diseases (i.e., MRSA) across healthcare and community settings. Our model leverages patient-level insurance claims, commuting data, and healthcare transfer patterns to learn region- and time-specific parameters governing MRSA spread. This enables accurate, interpretable forecasts at multiple spatial resolutions (county, healthcare facility, region, state) and supports counterfactual analyses of infection control policies and outbreak risks. We also show that CALYPSO improves statewide forecasting performance by over 4.5% compared to machine learning baselines, while also identifying high-risk regions and cost-effective strategies for allocating infection prevention resources.

Rituparna Datta, Jiaming Cui, Zihan Guan et al.

Accurate prediction of clinical outcomes using Electronic Health Records (EHRs) is critical for early intervention, efficient resource allocation, and improved patient care. EHRs contain multimodal data, including both structured data and unstructured clinical notes that provide rich, context-specific information. In this work, we introduce a unified framework that seamlessly integrates these diverse modalities, leveraging all relevant available information through a two-stage architecture for clinical risk prediction. In the first stage, a fine-tuned Large Language Model (LLM) extracts crucial, task-relevant information from clinical notes, which is enhanced by graph-based retrieval of external domain knowledge from sources such as a medical corpus like PubMed, grounding the LLM's understanding. The second stage combines both unstructured representations and features derived from the structured data to generate the final predictions. This approach supports a wide range of clinical tasks. Here, we demonstrate its effectiveness on 30-day readmission and in-hospital mortality prediction. Experimental results show that our framework achieves strong performance, with AUC scores of $0.84$ and $0.92$, respectively, despite these tasks involving severely imbalanced datasets, with positive rates ranging from approximately $4\%$ to $13\%$. Moreover, it outperforms all existing baselines and clinical practices, including established risk scoring systems. To the best of our knowledge, this is one of the first frameworks for healthcare prediction which enhances the power of an LLM-based graph-guided knowledge retrieval method by combining it with structured data for improved clinical outcome prediction.

Alexander Rodríguez, Jiaming Cui, Naren Ramakrishnan et al.

We introduce EINNs, a framework crafted for epidemic forecasting that builds upon the theoretical grounds provided by mechanistic models as well as the data-driven expressibility afforded by AI models, and their capabilities to ingest heterogeneous information. Although neural forecasting models have been successful in multiple tasks, predictions well-correlated with epidemic trends and long-term predictions remain open challenges. Epidemiological ODE models contain mechanisms that can guide us in these two tasks; however, they have limited capability of ingesting data sources and modeling composite signals. Thus, we propose to leverage work in physics-informed neural networks to learn latent epidemic dynamics and transfer relevant knowledge to another neural network which ingests multiple data sources and has more appropriate inductive bias. In contrast with previous work, we do not assume the observability of complete dynamics and do not need to numerically solve the ODE equations during training. Our thorough experiments on all US states and HHS regions for COVID-19 and influenza forecasting showcase the clear benefits of our approach in both short-term and long-term forecasting as well as in learning the mechanistic dynamics over other non-trivial alternatives.