Hengrui Zhang

Yu Wang, Hengrui Zhang, Zhiwei Liu et al.

Aiming at exploiting the rich information in user behaviour sequences, sequential recommendation has been widely adopted in real-world recommender systems. However, current methods suffer from the following issues: 1) sparsity of user-item interactions, 2) uncertainty of sequential records, 3) long-tail items. In this paper, we propose to incorporate contrastive learning into the framework of Variational AutoEncoders to address these challenges simultaneously. Firstly, we introduce ContrastELBO, a novel training objective that extends the conventional single-view ELBO to two-view case and theoretically builds a connection between VAE and contrastive learning from a two-view perspective. Then we propose Contrastive Variational AutoEncoder (ContrastVAE in short), a two-branched VAE model with contrastive regularization as an embodiment of ContrastELBO for sequential recommendation. We further introduce two simple yet effective augmentation strategies named model augmentation and variational augmentation to create a second view of a sequence and thus making contrastive learning possible. Experiments on four benchmark datasets demonstrate the effectiveness of ContrastVAE and the proposed augmentation methods. Codes are available at https://github.com/YuWang-1024/ContrastVAE

Hengrui Zhang, Jiani Zhang, Balasubramaniam Srinivasan et al.

Recent advances in tabular data generation have greatly enhanced synthetic data quality. However, extending diffusion models to tabular data is challenging due to the intricately varied distributions and a blend of data types of tabular data. This paper introduces Tabsyn, a methodology that synthesizes tabular data by leveraging a diffusion model within a variational autoencoder (VAE) crafted latent space. The key advantages of the proposed Tabsyn include (1) Generality: the ability to handle a broad spectrum of data types by converting them into a single unified space and explicitly capture inter-column relations; (2) Quality: optimizing the distribution of latent embeddings to enhance the subsequent training of diffusion models, which helps generate high-quality synthetic data, (3) Speed: much fewer number of reverse steps and faster synthesis speed than existing diffusion-based methods. Extensive experiments on six datasets with five metrics demonstrate that Tabsyn outperforms existing methods. Specifically, it reduces the error rates by 86% and 67% for column-wise distribution and pair-wise column correlation estimations compared with the most competitive baselines.

Qitian Wu, Wentao Zhao, Chenxiao Yang et al.

Learning representations on large-sized graphs is a long-standing challenge due to the inter-dependence nature involved in massive data points. Transformers, as an emerging class of foundation encoders for graph-structured data, have shown promising performance on small graphs due to its global attention capable of capturing all-pair influence beyond neighboring nodes. Even so, existing approaches tend to inherit the spirit of Transformers in language and vision tasks, and embrace complicated models by stacking deep multi-head attentions. In this paper, we critically demonstrate that even using a one-layer attention can bring up surprisingly competitive performance across node property prediction benchmarks where node numbers range from thousand-level to billion-level. This encourages us to rethink the design philosophy for Transformers on large graphs, where the global attention is a computation overhead hindering the scalability. We frame the proposed scheme as Simplified Graph Transformers (SGFormer), which is empowered by a simple attention model that can efficiently propagate information among arbitrary nodes in one layer. SGFormer requires none of positional encodings, feature/graph pre-processing or augmented loss. Empirically, SGFormer successfully scales to the web-scale graph ogbn-papers100M and yields up to 141x inference acceleration over SOTA Transformers on medium-sized graphs. Beyond current results, we believe the proposed methodology alone enlightens a new technical path of independent interest for building Transformers on large graphs.

Hengrui Zhang, Wei Wayne Chen, James M. Rondinelli et al.

Growing materials data and data-driven informatics drastically promote the discovery and design of materials. While there are significant advancements in data-driven models, the quality of data resources is less studied despite its huge impact on model performance. In this work, we focus on data bias arising from uneven coverage of materials families in existing knowledge. Observing different diversities among crystal systems in common materials databases, we propose an information entropy-based metric for measuring this bias. To mitigate the bias, we develop an entropy-targeted active learning (ET-AL) framework, which guides the acquisition of new data to improve the diversity of underrepresented crystal systems. We demonstrate the capability of ET-AL for bias mitigation and the resulting improvement in downstream machine learning models. This approach is broadly applicable to data-driven materials discovery, including autonomous data acquisition and dataset trimming to reduce bias, as well as data-driven informatics in other scientific domains.

Hengrui Zhang, Shen Wang, Vassilis N. Ioannidis et al.

Graph Neural Networks (GNNs) are currently dominating in modeling graph-structure data, while their high reliance on graph structure for inference significantly impedes them from widespread applications. By contrast, Graph-regularized MLPs (GR-MLPs) implicitly inject the graph structure information into model weights, while their performance can hardly match that of GNNs in most tasks. This motivates us to study the causes of the limited performance of GR-MLPs. In this paper, we first demonstrate that node embeddings learned from conventional GR-MLPs suffer from dimensional collapse, a phenomenon in which the largest a few eigenvalues dominate the embedding space, through empirical observations and theoretical analysis. As a result, the expressive power of the learned node representations is constrained. We further propose OrthoReg, a novel GR-MLP model to mitigate the dimensional collapse issue. Through a soft regularization loss on the correlation matrix of node embeddings, OrthoReg explicitly encourages orthogonal node representations and thus can naturally avoid dimensionally collapsed representations. Experiments on traditional transductive semi-supervised classification tasks and inductive node classification for cold-start scenarios demonstrate its effectiveness and superiority.

Yunheng Li, Hangyi Kuang, Hengrui Zhang et al.

Multimodal Chain-of-Thought (CoT) reasoning requires large vision-language models to construct reasoning trajectories that interleave perceptual grounding with multi-step inference. However, existing Reinforcement Learning with Verifiable Rewards (RLVR) methods typically optimize reasoning at a coarse granularity, treating CoT uniformly without distinguishing their varying degrees of visual grounding. In this work, we conduct a token-level analysis of multimodal reasoning trajectories and show that successful reasoning is characterized by structured token dynamics reflecting both perceptual grounding and exploratory inference. Building upon this analysis, we propose Perception-Exploration Policy Optimization (PEPO), which derives a perception prior from hidden state similarity and integrates it with token entropy through a smooth gating mechanism to produce token-level advantages. PEPO integrates seamlessly with existing RLVR frameworks such as GRPO and DAPO, requiring neither additional supervision nor auxiliary branches. Extensive experiments across diverse multimodal benchmarks demonstrate consistent and robust improvements over strong RL baselines, spanning geometry reasoning, visual grounding, visual puzzle solving, and few-shot classification, while maintaining stable training dynamics. Code: https://github.com/xzxxntxdy/PEPO

Hengrui Zhang, Qitian Wu, Yu Wang et al.

Contrastive learning methods based on InfoNCE loss are popular in node representation learning tasks on graph-structured data. However, its reliance on data augmentation and its quadratic computational complexity might lead to inconsistency and inefficiency problems. To mitigate these limitations, in this paper, we introduce a simple yet effective contrastive model named Localized Graph Contrastive Learning (Local-GCL in short). Local-GCL consists of two key designs: 1) We fabricate the positive examples for each node directly using its first-order neighbors, which frees our method from the reliance on carefully-designed graph augmentations; 2) To improve the efficiency of contrastive learning on graphs, we devise a kernelized contrastive loss, which could be approximately computed in linear time and space complexity with respect to the graph size. We provide theoretical analysis to justify the effectiveness and rationality of the proposed methods. Experiments on various datasets with different scales and properties demonstrate that in spite of its simplicity, Local-GCL achieves quite competitive performance in self-supervised node representation learning tasks on graphs with various scales and properties.

Hengrui Zhang, Wei Wayne Chen, Akshay Iyer et al.

Data-driven design shows the promise of accelerating materials discovery but is challenging due to the prohibitive cost of searching the vast design space of chemistry, structure, and synthesis methods. Bayesian Optimization (BO) employs uncertainty-aware machine learning models to select promising designs to evaluate, hence reducing the cost. However, BO with mixed numerical and categorical variables, which is of particular interest in materials design, has not been well studied. In this work, we survey frequentist and Bayesian approaches to uncertainty quantification of machine learning with mixed variables. We then conduct a systematic comparative study of their performances in BO using a popular representative model from each group, the random forest-based Lolo model (frequentist) and the latent variable Gaussian process model (Bayesian). We examine the efficacy of the two models in the optimization of mathematical functions, as well as properties of structural and functional materials, where we observe performance differences as related to problem dimensionality and complexity. By investigating the machine learning models' predictive and uncertainty estimation capabilities, we provide interpretations of the observed performance differences. Our results provide practical guidance on choosing between frequentist and Bayesian uncertainty-aware machine learning models for mixed-variable BO in materials design.

Xiaowei Mao, Haomin Wen, Hengrui Zhang et al.

Pick-up and Delivery Route Prediction (PDRP), which aims to estimate the future service route of a worker given his current task pool, has received rising attention in recent years. Deep neural networks based on supervised learning have emerged as the dominant model for the task because of their powerful ability to capture workers' behavior patterns from massive historical data. Though promising, they fail to introduce the non-differentiable test criteria into the training process, leading to a mismatch in training and test criteria. Which considerably trims down their performance when applied in practical systems. To tackle the above issue, we present the first attempt to generalize Reinforcement Learning (RL) to the route prediction task, leading to a novel RL-based framework called DRL4Route. It combines the behavior-learning abilities of previous deep learning models with the non-differentiable objective optimization ability of reinforcement learning. DRL4Route can serve as a plug-and-play component to boost the existing deep learning models. Based on the framework, we further implement a model named DRL4Route-GAE for PDRP in logistic service. It follows the actor-critic architecture which is equipped with a Generalized Advantage Estimator that can balance the bias and variance of the policy gradient estimates, thus achieving a more optimal policy. Extensive offline experiments and the online deployment show that DRL4Route-GAE improves Location Square Deviation (LSD) by 0.9%-2.7%, and Accuracy@3 (ACC@3) by 2.4%-3.2% over existing methods on the real-world dataset.

Hengrui Zhang, Ruishu Huang, Jie Chen et al.

Graph neural networks (GNNs) have excelled in predictive modeling for both crystals and molecules, owing to the expressiveness of graph representations. High-entropy alloys (HEAs), however, lack chemical long-range order, limiting the applicability of current graph representations. To overcome this challenge, we propose a representation of HEAs as a collection of local environment (LE) graphs. Based on this representation, we introduce the LESets machine learning model, an accurate, interpretable GNN for HEA property prediction. We demonstrate the accuracy of LESets in modeling the mechanical properties of quaternary HEAs. Through analyses and interpretation, we further extract insights into the modeling and design of HEAs. In a broader sense, LESets extends the potential applicability of GNNs to disordered materials with combinatorial complexity formed by diverse constituents and their flexible configurations.

Yunheng Li, Hengrui Zhang, Meng-Hao Guo et al.

Universal video understanding requires modeling fine-grained visual and audio information over time in diverse real-world scenarios. However, the performance of existing models is primarily constrained by video-instruction data that represents complex audiovisual content as single, incomplete descriptions, lacking fine-grained organization and reliable annotation. To address this, we introduce: (i) ASID-1M, an open-source collection of one million structured, fine-grained audiovisual instruction annotations with single- and multi-attribute supervision; (ii) ASID-Verify, a scalable data curation pipeline for annotation, with automatic verification and refinement that enforces semantic and temporal consistency between descriptions and the corresponding audiovisual content; and (iii) ASID-Captioner, a video understanding model trained via Supervised Fine-Tuning (SFT) on the ASID-1M. Experiments across seven benchmarks covering audiovisual captioning, attribute-wise captioning, caption-based QA, and caption-based temporal grounding show that ASID-Captioner improves fine-grained caption quality while reducing hallucinations and improving instruction following. It achieves state-of-the-art performance among open-source models and is competitive with Gemini-3-Pro.

Rohan Baskar Prabhakar, Hengrui Zhang, David Wentzlaff

Large Transformer networks are increasingly used in settings where low inference latency can improve the end-user experience and enable new applications. However, autoregressive inference is resource intensive and requires parallelism for efficiency. Parallelism introduces collective communication that is both expensive and represents a phase when hardware resources are underutilized. Towards mitigating this, Kraken is an evolution of the standard Transformer architecture that is designed to complement existing tensor parallelism schemes for efficient inference on multi-device systems. By introducing a fixed degree of intra-layer model parallelism, the architecture allows collective operations to be overlapped with compute, decreasing latency and increasing hardware utilization. When trained on OpenWebText, Kraken models reach a similar perplexity as standard Transformers while also preserving their language modeling capabilities when evaluated on the SuperGLUE benchmark. Importantly, when tested on multi-GPU systems using TensorRT-LLM engines, Kraken speeds up Time To First Token by a mean of 35.6% across a range of model sizes, context lengths, and degrees of tensor parallelism.

Qitian Wu, Kai Yang, Hengrui Zhang et al.

Learning representations on large graphs is a long-standing challenge due to the inter-dependence nature. Transformers recently have shown promising performance on small graphs thanks to its global attention for capturing all-pair interactions beyond observed structures. Existing approaches tend to inherit the spirit of Transformers in language and vision tasks, and embrace complicated architectures by stacking deep attention-based propagation layers. In this paper, we attempt to evaluate the necessity of adopting multi-layer attentions in Transformers on graphs, which considerably restricts the efficiency. Specifically, we analyze a generic hybrid propagation layer, comprised of all-pair attention and graph-based propagation, and show that multi-layer propagation can be reduced to one-layer propagation, with the same capability for representation learning. It suggests a new technical path for building powerful and efficient Transformers on graphs, particularly through simplifying model architectures without sacrificing expressiveness. As exemplified by this work, we propose a Simplified Single-layer Graph Transformers (SGFormer), whose main component is a single-layer global attention that scales linearly w.r.t. graph sizes and requires none of any approximation for accommodating all-pair interactions. Empirically, SGFormer successfully scales to the web-scale graph ogbn-papers100M, yielding orders-of-magnitude inference acceleration over peer Transformers on medium-sized graphs, and demonstrates competitiveness with limited labeled data.

Zhijun Guo, Alvina Lai, Emmanouil Korakas et al.

Continuous glucose monitoring (CGM) is central to diabetes care, but explaining CGM patterns clearly and empathetically remains time-intensive. Evidence for retrieval-grounded large language model (LLM) systems in CGM-informed counseling remains limited. To evaluate whether a retrieval-grounded LLM-based conversational agent (CA) could support patient understanding of CGM data and preparation for routine diabetes consultations. We developed a retrieval-grounded LLM-based CA for CGM interpretation and diabetes counseling support. The system generated plain-language responses while avoiding individualized therapeutic advice. Twelve CGM-informed cases were constructed from publicly available datasets. Between Oct 2025 and Feb 2026, 6 senior UK diabetes clinicians each reviewed 2 assigned cases and answered 24 questions. In a blinded multi-rater evaluation, each CA-generated and clinician-authored response was independently rated by 3 clinicians on 6 quality dimensions. Safety flags and perceived source labels were also recorded. Primary analyses used linear mixed-effects models. A total of 288 unique responses (144 CA and 144 clinician) generated 864 ratings. The CA received higher quality scores than clinician responses (mean 4.37 vs 3.58), with an estimated mean difference of 0.782 points (95% CI 0.692-0.872; P<.001). The largest differences were for empathy (1.062, 95% CI 0.948-1.177) and actionability (0.992, 95% CI 0.877-1.106). Safety flag distributions were similar, with major concerns rare in both groups (3/432, 0.7% each). Retrieval-grounded LLM systems may have value as adjunct tools for CGM review, patient education, and preconsultation preparation. However, these findings do not support autonomous therapeutic decision-making or unsupervised real-world use.

Juntong Shi, Minkai Xu, Harper Hua et al.

Synthesizing high-quality tabular data is an important topic in many data science tasks, ranging from dataset augmentation to privacy protection. However, developing expressive generative models for tabular data is challenging due to its inherent heterogeneous data types, complex inter-correlations, and intricate column-wise distributions. In this paper, we introduce TabDiff, a joint diffusion framework that models all mixed-type distributions of tabular data in one model. Our key innovation is the development of a joint continuous-time diffusion process for numerical and categorical data, where we propose feature-wise learnable diffusion processes to counter the high disparity of different feature distributions. TabDiff is parameterized by a transformer handling different input types, and the entire framework can be efficiently optimized in an end-to-end fashion. We further introduce a mixed-type stochastic sampler to automatically correct the accumulated decoding error during sampling, and propose classifier-free guidance for conditional missing column value imputation. Comprehensive experiments on seven datasets demonstrate that TabDiff achieves superior average performance over existing competitive baselines across all eight metrics, with up to $22.5\%$ improvement over the state-of-the-art model on pair-wise column correlation estimations. Code is available at https://github.com/MinkaiXu/TabDiff.

Hengrui Zhang, August Ning, Rohan Prabhakar et al.

The past year has witnessed the increasing popularity of Large Language Models (LLMs). Their unprecedented scale and associated high hardware cost have impeded their broader adoption, calling for efficient hardware designs. With the large hardware needed to simply run LLM inference, evaluating different hardware designs becomes a new bottleneck. This work introduces LLMCompass, a hardware evaluation framework for LLM inference workloads. LLMCompass is fast, accurate, versatile, and able to describe and evaluate different hardware designs. LLMCompass includes a mapper to automatically find performance-optimal mapping and scheduling. It also incorporates an area-based cost model to help architects reason about their design choices. Compared to real-world hardware, LLMCompass' estimated latency achieves an average 10.4% error rate across various operators with various input sizes and an average 4.1% error rate for LLM inference. With LLMCompass, simulating a 4-NVIDIA A100 GPU node running GPT-3 175B inference can be done within 16 minutes on commodity hardware, including 26,400 rounds of the mapper's parameter search. With the aid of LLMCompass, this work draws architectural implications and explores new cost-effective hardware designs. By reducing the compute capability or replacing High Bandwidth Memory (HBM) with traditional DRAM, these new designs can achieve as much as 3.41x improvement in performance/cost compared to an NVIDIA A100, making them promising choices for democratizing LLMs. LLMCompass is planned to be fully open-source.

Liancheng Fang, Aiwei Liu, Hengrui Zhang et al. · tsinghua

Large Language models (LLMs) have achieved encouraging results in tabular data generation. However, existing approaches require fine-tuning, which is computationally expensive. This paper explores an alternative: prompting a fixed LLM with in-context examples. We observe that using randomly selected in-context examples hampers the LLM's performance, resulting in sub-optimal generation quality. To address this, we propose a novel in-context learning framework: TabGen-ICL, to enhance the in-context learning ability of LLMs for tabular data generation. TabGen-ICL operates iteratively, retrieving a subset of real samples that represent the residual between currently generated samples and true data distributions. This approach serves two purposes: locally, it provides more effective in-context learning examples for the LLM in each iteration; globally, it progressively narrows the gap between generated and real data. Extensive experiments on five real-world tabular datasets demonstrate that TabGen-ICL significantly outperforms the random selection strategy. Specifically, it reduces the error rate by a margin of $3.5\%-42.2\%$ on fidelity metrics. We demonstrate for the first time that prompting a fixed LLM can yield high-quality synthetic tabular data. The code is provided in the \href{https://github.com/fangliancheng/TabGEN-ICL}{link}.

Hengrui Zhang, Boao Kong, Engao Zhang et al.

Stochastic bilevel optimization (SBO) has become a standard framework for hyperparameter learning, data reweighting, representation learning, and data-mixture optimization in deep learning. Existing exact single-loop SBO methods and memory-efficient surrogate SBO methods either create severe memory pressure for large lower-level neural networks or lack competitive convergence guarantees under standard assumptions. In this paper, we propose BROS, a memory-efficient single-loop SBO method with the same convergence rate order as exact single-loop SBO methods. BROS performs lower and auxiliary updates in randomized subspaces with a Rademacher bi-probe correction that recovers an unbiased Hessian-action estimator. We prove that BROS preserves the $\mathcal O(\varepsilon^{-2})$ sample complexity of MA-SOBA for finding an $\varepsilon$-stationary point under only standard assumptions. Experiments on hyper-data cleaning, data-mixture learning, hyper-representation learning, and ViT sample reweighting show that BROS reduces peak memory by up to 44.9% while closely matching full-space baseline performance.

Boao Kong, Hengrui Zhang, Kun Yuan

We study stochastic gradient descent (SGD) for composite optimization problems with $N$ sequential operators subject to perturbations in both the forward and backward passes. Unlike classical analyses that treat gradient noise as additive and localized, perturbations to intermediate outputs and gradients cascade through the computational graph, compounding geometrically with the number of operators. We present the first comprehensive theoretical analysis of this setting. Specifically, we characterize how forward and backward perturbations propagate and amplify within a single gradient step, derive convergence guarantees for both general non-convex objectives and functions satisfying the Polyak--Łojasiewicz condition, and identify conditions under which perturbations do not deteriorate the asymptotic convergence order. As a byproduct, our analysis furnishes a theoretical explanation for the gradient spiking phenomenon widely observed in deep learning, precisely characterizing the conditions under which training recovers from spikes or diverges. Experiments on logistic regression with convex and non-convex regularization validate our theories, illustrating the predicted spike behavior and the asymmetric sensitivity to forward versus backward perturbations.

Hengrui Zhang, Qitian Wu, Junchi Yan et al.

We introduce a conceptually simple yet effective model for self-supervised representation learning with graph data. It follows the previous methods that generate two views of an input graph through data augmentation. However, unlike contrastive methods that focus on instance-level discrimination, we optimize an innovative feature-level objective inspired by classical Canonical Correlation Analysis. Compared with other works, our approach requires none of the parameterized mutual information estimator, additional projector, asymmetric structures, and most importantly, negative samples which can be costly. We show that the new objective essentially 1) aims at discarding augmentation-variant information by learning invariant representations, and 2) can prevent degenerated solutions by decorrelating features in different dimensions. Our theoretical analysis further provides an understanding for the new objective which can be equivalently seen as an instantiation of the Information Bottleneck Principle under the self-supervised setting. Despite its simplicity, our method performs competitively on seven public graph datasets. The code is available at: https://github.com/hengruizhang98/CCA-SSG.

Hengrui Zhang, Liancheng Fang, Qitian Wu et al.

Autoregressive models are predominant in natural language generation, while their application in tabular data remains underexplored. We posit that this can be attributed to two factors: 1) tabular data contains heterogeneous data type, while the autoregressive model is primarily designed to model discrete-valued data; 2) tabular data is column permutation-invariant, requiring a generation model to generate columns in arbitrary order. This paper proposes a Diffusion-nested Autoregressive model (TabDAR) to address these issues. To enable autoregressive methods for continuous columns, TabDAR employs a diffusion model to parameterize the conditional distribution of continuous features. To ensure arbitrary generation order, TabDAR resorts to masked transformers with bi-directional attention, which simulate various permutations of column order, hence enabling it to learn the conditional distribution of a target column given an arbitrary combination of other columns. These designs enable TabDAR to not only freely handle heterogeneous tabular data but also support convenient and flexible unconditional/conditional sampling. We conduct extensive experiments on ten datasets with distinct properties, and the proposed TabDAR outperforms previous state-of-the-art methods by 18% to 45% on eight metrics across three distinct aspects.

Hengrui Zhang, Jie Chen, James M. Rondinelli et al.

Recent advances in machine learning (ML) have expedited materials discovery and design. One significant challenge faced in ML for materials is the expansive combinatorial space of potential materials formed by diverse constituents and their flexible configurations. This complexity is particularly evident in molecular mixtures, a frequently explored space for materials such as battery electrolytes. Owing to the complex structures of molecules and the sequence-independent nature of mixtures, conventional ML methods have difficulties in modeling such systems. Here we present MolSets, a specialized ML model for molecular mixtures. Representing individual molecules as graphs and their mixture as a set, MolSets leverages a graph neural network and the deep sets architecture to extract information at the molecule level and aggregate it at the mixture level, thus addressing local complexity while retaining global flexibility. We demonstrate the efficacy of MolSets in predicting the conductivity of lithium battery electrolytes and highlight its benefits in virtual screening of the combinatorial chemical space.

Yuchen Ma, Jonas Schweisthal, Hengrui Zhang et al.

In medicine, treatments often influence multiple, interdependent outcomes, such as primary endpoints, complications, adverse events, or other secondary endpoints. Hence, to make optimal treatment decisions, clinicians are interested in learning the distribution of multi-dimensional treatment outcomes. However, the vast majority of machine learning methods for predicting treatment effects focus on single-outcome settings, despite the fact that medical data often include multiple, interdependent outcomes. To address this limitation, we propose a novel diffusion-based method called DIME to learn the joint distribution of multiple outcomes of medical treatments. We addresses three challenges relevant in medical practice: (i)it is tailored to learn the joint interventional distribution of multiple medical outcomes, which enables reliable decision-making with uncertainty quantification rather than relying solely on point estimates; (ii)it explicitly captures the dependence structure between outcomes; (iii)it can handle outcomes of mixed type, including binary, categorical, and continuous variables. In DIME, we take into account the fundamental problem of causal inference through causal masking. For training, our method decomposes the joint distribution into a series of conditional distributions with a customized conditional masking to account for the dependence structure across outcomes. For inference, our method auto-regressively generates predictions. This allows our method to move beyond point estimates of causal quantities and thus learn the joint interventional distribution. To the best of our knowledge, DIME is the first neural method tailored to learn the joint, multi-outcome distribution of medical treatments. Across various experiments, we demonstrate that our method effectively learns the joint distribution and captures shared information among multiple outcomes.

Jiani Zhang, Hengrui Zhang, Rishav Chakravarti et al. · amazon-science, cmu

Large Language Models (LLMs) have the potential to revolutionize data analytics by simplifying tasks such as data discovery and SQL query synthesis through natural language interactions. This work serves as a pivotal first step toward the development of foundation models explicitly designed for data analytics applications. To propel this vision forward, we unveil a new data recipe for post-training LLMs, enhancing their comprehension of data management and empowering them to tackle complex real-world analytics tasks. Specifically, our innovative approach includes a scalable synthetic data generation method that enables the creation of a broad spectrum of topics centered on data representation and manipulation. Furthermore, we introduce two new tasks that seamlessly bridge tables and text. We show that such tasks can enhance models' understanding of schema creation and the nuanced translation between natural language and tabular data. Leveraging this data recipe, we post-train a new foundation model, named CoddLLM, based on Mistral-NeMo-12B. To assess the language understanding and reasoning capabilities of LLMs in the realm of data analytics, we contribute AnalyticsMMLU, a benchmark containing thousands of multiple-choice questions on databases, data analysis, and machine learning. Our focus on data discovery, has resulted in the contribution of three comprehensive benchmarks that address both database and data lake scenarios. CoddLLM not only excels in performance but also sets a new standard, achieving the highest average accuracy across eight datasets. It outperforms GPT-3.5-Turbo on AnalyticsMMLU, exceeding GPT-4o by 12.1% in table selection and showing an average improvement of 24.9% in Text-to-SQL compared to the base model.

Qian Ma, Hongliang Chi, Hengrui Zhang et al.

The rise of self-supervised learning, which operates without the need for labeled data, has garnered significant interest within the graph learning community. This enthusiasm has led to the development of numerous Graph Contrastive Learning (GCL) techniques, all aiming to create a versatile graph encoder that leverages the wealth of unlabeled data for various downstream tasks. However, the current evaluation standards for GCL approaches are flawed due to the need for extensive hyper-parameter tuning during pre-training and the reliance on a single downstream task for assessment. These flaws can skew the evaluation away from the intended goals, potentially leading to misleading conclusions. In our paper, we thoroughly examine these shortcomings and offer fresh perspectives on how GCL methods are affected by hyper-parameter choices and the choice of downstream tasks for their evaluation. Additionally, we introduce an enhanced evaluation framework designed to more accurately gauge the effectiveness, consistency, and overall capability of GCL methods.

Jie Chen, Pengfei Ou, Yuxin Chang et al.

High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and composition spaces. In this study, we propose a high-throughput computational catalyst screening approach integrating density functional theory (DFT) and Bayesian Optimization (BO). Within the BO framework, we propose an uncertainty-aware atomistic machine learning model, UPNet, which enables automated representation learning directly from high-dimensional catalyst structures and achieves principled uncertainty quantification. Utilizing a constrained expected improvement acquisition function, our BO framework simultaneously considers multiple evaluation criteria. Using the proposed methods, we explore catalyst discovery for the CO2 reduction reaction. The results demonstrate that our approach achieves high prediction accuracy, facilitates interpretable feature extraction, and enables multicriteria design optimization, leading to significant reduction of computing power and time (10x reduction of required DFT calculations) in high-performance catalyst discovery.

Kay Liu, Hengrui Zhang, Ziqing Hu et al.

A fundamental challenge confronting supervised graph outlier detection algorithms is the prevalent problem of class imbalance, where the scarcity of outlier instances compared to normal instances often results in suboptimal performance. Recently, generative models, especially diffusion models, have demonstrated their efficacy in synthesizing high-fidelity images. Despite their extraordinary generation quality, their potential in data augmentation for supervised graph outlier detection remains largely underexplored. To bridge this gap, we introduce GODM, a novel data augmentation for mitigating class imbalance in supervised Graph Outlier detection via latent Diffusion Models. Extensive experiments conducted on multiple datasets substantiate the effectiveness and efficiency of GODM. The case study further demonstrated the generation quality of our synthetic data. To foster accessibility and reproducibility, we encapsulate GODM into a plug-and-play package and release it at PyPI: https://pypi.org/project/godm/.

Hengrui Zhang, Pratyush Patel, August Ning et al.

Large Language Models (LLMs) have gained popularity in recent years, driving up the demand for inference. LLM inference is composed of two phases with distinct characteristics: a compute-bound prefill phase followed by a memory-bound decode phase. To efficiently serve LLMs, prior work proposes prefill-decode disaggregation to run each phase on separate hardware. However, existing hardware poorly matches the different requirements of each phase. Current datacenter GPUs and TPUs follow a more-is-better design philosophy that maximizes compute and memory resources, causing memory bandwidth underutilization in the prefill phase and compute underutilization in the decode phase. Such underutilization directly translates into increased serving costs. This paper proposes SPAD (Specialized Prefill and Decode hardware), adopting a less-is-more methodology to design specialized chips tailored to the distinct characteristics of prefill and decode phases. The proposed Prefill Chips have larger systolic arrays and use cost-effective GDDR memory, whereas the proposed Decode Chips retain high memory bandwidth but reduce compute capacity. Compared to modeled H100s, simulations show that the proposed Prefill Chips deliver 8% higher prefill performance on average at 52% lower hardware cost, while the proposed Decode Chips achieve 97% of the decode performance with 28% lower TDP. End-to-end simulations on production traces show that SPAD reduces hardware cost by 19%-41% and TDP by 2%-17% compared to modeled baseline clusters while offering the same performance. Even when models and workloads change, SPAD can reallocate either type of chip to run either phase and still achieve 11%-43% lower hardware costs, demonstrating the longevity of the SPAD design.

Hengrui Zhang, Yulong Hui, Yihao Liu et al.

Predicates are foundational components in data analysis systems. However, modern workloads increasingly involve unstructured documents, which demands semantic understanding, beyond traditional value-based predicates. Given enormous documents and ad-hoc queries, while Large Language Models (LLMs) demonstrate powerful zero-shot capabilities, their high inference cost leads to unacceptable overhead. Therefore, we introduce \textsc{ScaleDoc}, a novel system that addresses this by decoupling predicate execution into an offline representation phase and an optimized online filtering phase. In the offline phase, \textsc{ScaleDoc} leverages a LLM to generate semantic representations for each document. Online, for each query, it trains a lightweight proxy model on these representations to filter the majority of documents, forwarding only the ambiguous cases to the LLM for final decision. Furthermore, \textsc{ScaleDoc} proposes two core innovations to achieve significant efficiency: (1) a contrastive-learning-based framework that trains the proxy model to generate reliable predicating decision scores; (2) an adaptive cascade mechanism that determines the effective filtering policy while meeting specific accuracy targets. Our evaluations across three datasets demonstrate that \textsc{ScaleDoc} achieves over a 2$\times$ end-to-end speedup and reduces expensive LLM invocations by up to 85\%, making large-scale semantic analysis practical and efficient.

Yongming Chen, Miner Chen, Liewen Liao et al.

Reinforcement learning (RL) in autonomous driving employs a trial-and-error mechanism, enhancing robustness in unpredictable environments. However, crafting effective reward functions remains challenging, as conventional approaches rely heavily on manual design and demonstrate limited efficacy in complex scenarios. To address this issue, this study introduces a responsibility-oriented reward function that explicitly incorporates traffic regulations into the RL framework. Specifically, we introduced a Traffic Regulation Knowledge Graph and leveraged Vision-Language Models alongside Retrieval-Augmented Generation techniques to automate reward assignment. This integration guides agents to adhere strictly to traffic laws, thus minimizing rule violations and optimizing decision-making performance in diverse driving conditions. Experimental validations demonstrate that the proposed methodology significantly improves the accuracy of assigning accident responsibilities and effectively reduces the agent's liability in traffic incidents.

Hengrui Zhang, Alexandru B. Georgescu, Suraj Yerramilli et al.

The increasing demands of sustainable energy, electronics, and biomedical applications call for next-generation functional materials with unprecedented properties. Of particular interest are emerging materials that display exceptional physical properties, making them promising candidates in energy-efficient microelectronic devices. As the conventional Edisonian approach becomes significantly outpaced by growing societal needs, emerging computational modeling and machine learning (ML) methods are employed for the rational design of materials. However, the complex physical mechanisms, cost of first-principles calculations, and the dispersity and scarcity of data pose challenges to both physics-based and data-driven materials modeling. Moreover, the combinatorial composition-structure design space is high-dimensional and often disjoint, making design optimization nontrivial. In this Account, we review a team effort toward establishing a framework that integrates data-driven and physics-based methods to address these challenges and accelerate materials design. We begin by presenting our integrated materials design framework and its three components in a general context. We then provide an example of applying this materials design framework to metal-insulator transition (MIT) materials, a specific type of emerging materials with practical importance in next-generation memory technologies. We identify multiple new materials which may display this property and propose pathways for their synthesis. Finally, we identify some outstanding challenges in data-driven materials design, such as materials data quality issues and property-performance mismatch. We seek to raise awareness of these overlooked issues hindering materials design, thus stimulating efforts toward developing methods to mitigate the gaps.

Rui Sun, Zhipeng Wang, Hengrui Zhang et al.

One of the biggest challenges of building artificial intelligence (AI) model in the healthcare area is the data sharing. Since healthcare data is private, sensitive, and heterogeneous, collecting sufficient data for modelling is exhausting, costly, and sometimes impossible. In this paper, we propose a framework for global healthcare modelling using datasets from multi-continents (Europe, North America, and Asia) without sharing the local datasets, and choose glucose management as a study model to verify its effectiveness. Technically, blockchain-enabled federated learning is implemented with adaptation to meet the privacy and safety requirements of healthcare data, meanwhile, it rewards honest participation and penalizes malicious activities using its on-chain incentive mechanism. Experimental results show that the proposed framework is effective, efficient, and privacy-preserving. Its prediction accuracy consistently outperforms models trained on limited personal data and achieves comparable or even slightly better results than centralized training in certain scenarios, all while preserving data privacy. This work paves the way for international collaborations on healthcare projects, where additional data is crucial for reducing bias and providing benefits to humanity.

Liangwei Yang, Hengrui Zhang, Zihe Song et al.

This paper answers a fundamental question in artificial neural network (ANN) design: We do not need to build ANNs layer-by-layer sequentially to guarantee the Directed Acyclic Graph (DAG) property. Drawing inspiration from biological intelligence (BI), where neurons form a complex, graph-structured network, we introduce the groundbreaking Cyclic Neural Networks (Cyclic NNs). It emulates the flexible and dynamic graph nature of biological neural systems, allowing neuron connections in any graph-like structure, including cycles. This offers greater adaptability compared to the DAG structure of current ANNs. We further develop the Graph Over Multi-layer Perceptron, which is the first detailed model based on this new design paradigm. Experimental validation of the Cyclic NN's advantages on widely tested datasets in most generalized cases, demonstrating its superiority over current BP training methods through the use of a forward-forward (FF) training algorithm. This research illustrates a totally new ANN design paradigm, which is a significant departure from current ANN designs, potentially leading to more biologically plausible AI systems.

Qitian Wu, Hengrui Zhang, Junchi Yan et al.

There is increasing evidence suggesting neural networks' sensitivity to distribution shifts, so that research on out-of-distribution (OOD) generalization comes into the spotlight. Nonetheless, current endeavors mostly focus on Euclidean data, and its formulation for graph-structured data is not clear and remains under-explored, given two-fold fundamental challenges: 1) the inter-connection among nodes in one graph, which induces non-IID generation of data points even under the same environment, and 2) the structural information in the input graph, which is also informative for prediction. In this paper, we formulate the OOD problem on graphs and develop a new invariant learning approach, Explore-to-Extrapolate Risk Minimization (EERM), that facilitates graph neural networks to leverage invariance principles for prediction. EERM resorts to multiple context explorers (specified as graph structure editers in our case) that are adversarially trained to maximize the variance of risks from multiple virtual environments. Such a design enables the model to extrapolate from a single observed environment which is the common case for node-level prediction. We prove the validity of our method by theoretically showing its guarantee of a valid OOD solution and further demonstrate its power on various real-world datasets for handling distribution shifts from artificial spurious features, cross-domain transfers and dynamic graph evolution.

Hengrui Zhang, Youfang Lin, Sheng Han et al.

Safety exploration can be regarded as a constrained Markov decision problem where the expected long-term cost is constrained. Previous off-policy algorithms convert the constrained optimization problem into the corresponding unconstrained dual problem by introducing the Lagrangian relaxation technique. However, the cost function of the above algorithms provides inaccurate estimations and causes the instability of the Lagrange multiplier learning. In this paper, we present a novel off-policy reinforcement learning algorithm called Conservative Distributional Maximum a Posteriori Policy Optimization (CDMPO). At first, to accurately judge whether the current situation satisfies the constraints, CDMPO adapts distributional reinforcement learning method to estimate the Q-function and C-function. Then, CDMPO uses a conservative value function loss to reduce the number of violations of constraints during the exploration process. In addition, we utilize Weighted Average Proportional Integral Derivative (WAPID) to update the Lagrange multiplier stably. Empirical results show that the proposed method has fewer violations of constraints in the early exploration process. The final test results also illustrate that our method has better risk control.

Hengrui Zhang, Zhongming Yu, Guohao Dai et al.

Graph Neural Networks (GNNs) have been widely used in various domains, and GNNs with sophisticated computational graph lead to higher latency and larger memory consumption. Optimizing the GNN computational graph suffers from: (1) Redundant neural operator computation. The same data are propagated through the graph structure to perform the same neural operation multiple times in GNNs, leading to redundant computation which accounts for 92.4% of total operators. (2) Inconsistent thread mapping. Efficient thread mapping schemes for vertex-centric and edge-centric operators are different. This inconsistency prohibits operator fusion to reduce memory IO. (3) Excessive intermediate data. For GNN training which is usually performed concurrently with inference, intermediate data must be stored for the backward pass, consuming 91.9% of the total memory requirement. To tackle these challenges, we propose following designs to optimize the GNN computational graph from a novel coordinated computation, IO, and memory perspective: (1) Propagation-postponed operator reorganization. We reorganize operators to perform neural operations before the propagation, thus the redundant computation is eliminated. (2) Unified thread mapping for fusion. We propose a unified thread mapping scheme for both vertex- and edge-centric operators to enable fusion and reduce IO. (3) Intermediate data recomputation. Intermediate data are recomputed during the backward pass to reduce the total memory consumption. Extensive experimental results on three typical GNN models show that, we achieve up to 2.75x end-to-end speedup, 6.89x less memory IO, and 7.73x less memory consumption over state-of-the-art frameworks.

Shibo Zhao, Hengrui Zhang, Peng Wang et al.

We propose Super Odometry, a high-precision multi-modal sensor fusion framework, providing a simple but effective way to fuse multiple sensors such as LiDAR, camera, and IMU sensors and achieve robust state estimation in perceptually-degraded environments. Different from traditional sensor-fusion methods, Super Odometry employs an IMU-centric data processing pipeline, which combines the advantages of loosely coupled methods with tightly coupled methods and recovers motion in a coarse-to-fine manner. The proposed framework is composed of three parts: IMU odometry, visual-inertial odometry, and laser-inertial odometry. The visual-inertial odometry and laser-inertial odometry provide the pose prior to constrain the IMU bias and receive the motion prediction from IMU odometry. To ensure high performance in real-time, we apply a dynamic octree that only consumes 10 % of the running time compared with a static KD-tree. The proposed system was deployed on drones and ground robots, as part of Team Explorer's effort to the DARPA Subterranean Challenge where the team won $1^{st}$ and $2^{nd}$ place in the Tunnel and Urban Circuits, respectively.

Yukuo Cen, Zhenyu Hou, Yan Wang et al.

Graph neural networks (GNNs) have attracted tremendous attention from the graph learning community in recent years. It has been widely adopted in various real-world applications from diverse domains, such as social networks and biological graphs. The research and applications of graph deep learning present new challenges, including the sparse nature of graph data, complicated training of GNNs, and non-standard evaluation of graph tasks. To tackle the issues, we present CogDL, a comprehensive library for graph deep learning that allows researchers and practitioners to conduct experiments, compare methods, and build applications with ease and efficiency. In CogDL, we propose a unified design for the training and evaluation of GNN models for various graph tasks, making it unique among existing graph learning libraries. By utilizing this unified trainer, CogDL can optimize the GNN training loop with several training techniques, such as mixed precision training. Moreover, we develop efficient sparse operators for CogDL, enabling it to become the most competitive graph library for efficiency. Another important CogDL feature is its focus on ease of use with the aim of facilitating open and reproducible research of graph learning. We leverage CogDL to report and maintain benchmark results on fundamental graph tasks, which can be reproduced and directly used by the community.

Guyue Huang, Jingbo Hu, Yifan He et al.

With the down-scaling of CMOS technology, the design complexity of very large-scale integrated (VLSI) is increasing. Although the application of machine learning (ML) techniques in electronic design automation (EDA) can trace its history back to the 90s, the recent breakthrough of ML and the increasing complexity of EDA tasks have aroused more interests in incorporating ML to solve EDA tasks. In this paper, we present a comprehensive review of existing ML for EDA studies, organized following the EDA hierarchy.

Shibo Zhao, Peng Wang, Hengrui Zhang et al.

To achieve robust motion estimation in visually degraded environments, thermal odometry has been an attraction in the robotics community. However, most thermal odometry methods are purely based on classical feature extractors, which is difficult to establish robust correspondences in successive frames due to sudden photometric changes and large thermal noise. To solve this problem, we propose ThermalPoint, a lightweight feature detection network specifically tailored for producing keypoints on thermal images, providing notable anti-noise improvements compared with other state-of-the-art methods. After that, we combine ThermalPoint with a novel radiometric feature tracking method, which directly makes use of full radiometric data and establishes reliable correspondences between sequential frames. Finally, taking advantage of an optimization-based visual-inertial framework, a deep feature-based thermal-inertial odometry (TP-TIO) framework is proposed and evaluated thoroughly in various visually degraded environments. Experiments show that our method outperforms state-of-the-art visual and laser odometry methods in smoke-filled environments and achieves competitive accuracy in normal environments.

Qitian Wu, Hengrui Zhang, Xiaofeng Gao et al.

Recommendation models can effectively estimate underlying user interests and predict one's future behaviors by factorizing an observed user-item rating matrix into products of two sets of latent factors. However, the user-specific embedding factors can only be learned in a transductive way, making it difficult to handle new users on-the-fly. In this paper, we propose an inductive collaborative filtering framework that contains two representation models. The first model follows conventional matrix factorization which factorizes a group of key users' rating matrix to obtain meta latents. The second model resorts to attention-based structure learning that estimates hidden relations from query to key users and learns to leverage meta latents to inductively compute embeddings for query users via neural message passing. Our model enables inductive representation learning for users and meanwhile guarantees equivalent representation capacity as matrix factorization. Experiments demonstrate that our model achieves promising results for recommendation on few-shot users with limited training ratings and new unseen users which are commonly encountered in open-world recommender systems.

Qitian Wu, Hengrui Zhang, Xiaofeng Gao et al.

Social recommendation leverages social information to solve data sparsity and cold-start problems in traditional collaborative filtering methods. However, most existing models assume that social effects from friend users are static and under the forms of constant weights or fixed constraints. To relax this strong assumption, in this paper, we propose dual graph attention networks to collaboratively learn representations for two-fold social effects, where one is modeled by a user-specific attention weight and the other is modeled by a dynamic and context-aware attention weight. We also extend the social effects in user domain to item domain, so that information from related items can be leveraged to further alleviate the data sparsity problem. Furthermore, considering that different social effects in two domains could interact with each other and jointly influence user preferences for items, we propose a new policy-based fusion strategy based on contextual multi-armed bandit to weigh interactions of various social effects. Experiments on one benchmark dataset and a commercial dataset verify the efficacy of the key components in our model. The results show that our model achieves great improvement for recommendation accuracy compared with other state-of-the-art social recommendation methods.