Yizhou Sun

Xiaoxuan Wang, Ziniu Hu, Pan Lu et al. · stanford, uw

Most of the existing Large Language Model (LLM) benchmarks on scientific problem reasoning focus on problems grounded in high-school subjects and are confined to elementary algebraic operations. To systematically examine the reasoning capabilities required for solving complex scientific problems, we introduce an expansive benchmark suite SciBench for LLMs. SciBench contains a carefully curated dataset featuring a range of collegiate-level scientific problems from mathematics, chemistry, and physics domains. Based on the dataset, we conduct an in-depth benchmarking study of representative open-source and proprietary LLMs with various prompting strategies. The results reveal that the current LLMs fall short of delivering satisfactory performance, with the best overall score of merely 43.22%. Furthermore, through a detailed user study, we categorize the errors made by LLMs into ten problem-solving abilities. Our analysis indicates that no single prompting strategy significantly outperforms the others and some strategies that demonstrate improvements in certain problem-solving skills could result in declines in other skills. We envision that SciBench will catalyze further developments in the reasoning abilities of LLMs, thereby ultimately contributing to scientific research and discovery.

Haixin Wang, Yadi Cao, Zijie Huang et al. · stanford

This paper explores the recent advancements in enhancing Computational Fluid Dynamics (CFD) tasks through Machine Learning (ML) techniques. We begin by introducing fundamental concepts, traditional methods, and benchmark datasets, then examine the various roles ML plays in improving CFD. The literature systematically reviews papers in recent five years and introduces a novel classification for forward modeling: Data-driven Surrogates, Physics-Informed Surrogates, and ML-assisted Numerical Solutions. Furthermore, we also review the latest ML methods in inverse design and control, offering a novel classification and providing an in-depth discussion. Then we highlight real-world applications of ML for CFD in critical scientific and engineering disciplines, including aerodynamics, combustion, atmosphere & ocean science, biology fluid, plasma, symbolic regression, and reduced order modeling. Besides, we identify key challenges and advocate for future research directions to address these challenges, such as multi-scale representation, physical knowledge encoding, scientific foundation model and automatic scientific discovery. This review serves as a guide for the rapidly expanding ML for CFD community, aiming to inspire insights for future advancements. We draw the conclusion that ML is poised to significantly transform CFD research by enhancing simulation accuracy, reducing computational time, and enabling more complex analyses of fluid dynamics. The paper resources can be viewed at https://github.com/WillDreamer/Awesome-AI4CFD.

Song Jiang, Zahra Shakeri, Aaron Chan et al. · berkeley, meta-ai

Chain-of-thought (CoT) prompting, which offers step-by-step problem-solving rationales, has impressively unlocked the reasoning potential of large language models (LLMs). Yet, the standard CoT is less effective in problems demanding multiple reasoning steps. This limitation arises from the complex reasoning process in multi-step problems: later stages often depend on the results of several steps earlier, not just the results of the immediately preceding step. Such complexities suggest the reasoning process is naturally represented as a graph. The almost linear and straightforward structure of CoT prompting, however, struggles to capture this complex reasoning graph. To address this challenge, we propose Residual Connection Prompting (RESPROMPT), a new prompting strategy that advances multi-step reasoning in LLMs. Our key idea is to reconstruct the reasoning graph within prompts. We achieve this by integrating necessary connections-links present in the reasoning graph but missing in the linear CoT flow-into the prompts. Termed "residual connections", these links are pivotal in morphing the linear CoT structure into a graph representation, effectively capturing the complex reasoning graphs inherent in multi-step problems. We evaluate RESPROMPT on six benchmarks across three diverse domains: math, sequential, and commonsense reasoning. For the open-sourced LLaMA family of models, RESPROMPT yields a significant average reasoning accuracy improvement of 12.5% on LLaMA-65B and 6.8% on LLaMA2-70B. Breakdown analysis further highlights RESPROMPT particularly excels in complex multi-step reasoning: for questions demanding at least five reasoning steps, RESPROMPT outperforms the best CoT based benchmarks by a remarkable average improvement of 21.1% on LLaMA-65B and 14.3% on LLaMA2-70B. Through extensive ablation studies and analyses, we pinpoint how to most effectively build residual connections.

Ziniu Hu, Ahmet Iscen, Chen Sun et al. · cmu

In this paper, we propose an end-to-end Retrieval-Augmented Visual Language Model (REVEAL) that learns to encode world knowledge into a large-scale memory, and to retrieve from it to answer knowledge-intensive queries. REVEAL consists of four key components: the memory, the encoder, the retriever and the generator. The large-scale memory encodes various sources of multimodal world knowledge (e.g. image-text pairs, question answering pairs, knowledge graph triplets, etc) via a unified encoder. The retriever finds the most relevant knowledge entries in the memory, and the generator fuses the retrieved knowledge with the input query to produce the output. A key novelty in our approach is that the memory, encoder, retriever and generator are all pre-trained end-to-end on a massive amount of data. Furthermore, our approach can use a diverse set of multimodal knowledge sources, which is shown to result in significant gains. We show that REVEAL achieves state-of-the-art results on visual question answering and image captioning.

Yiqiao Jin, Yunsheng Bai, Yanqiao Zhu et al. · gatech

Open Source Software (OSS) is forming the spines of technology infrastructures, attracting millions of talents to contribute. Notably, it is challenging and critical to consider both the developers' interests and the semantic features of the project code to recommend appropriate development tasks to OSS developers. In this paper, we formulate the novel problem of code recommendation, whose purpose is to predict the future contribution behaviors of developers given their interaction history, the semantic features of source code, and the hierarchical file structures of projects. Considering the complex interactions among multiple parties within the system, we propose CODER, a novel graph-based code recommendation framework for open source software developers. CODER jointly models microscopic user-code interactions and macroscopic user-project interactions via a heterogeneous graph and further bridges the two levels of information through aggregation on file-structure graphs that reflect the project hierarchy. Moreover, due to the lack of reliable benchmarks, we construct three large-scale datasets to facilitate future research in this direction. Extensive experiments show that our CODER framework achieves superior performance under various experimental settings, including intra-project, cross-project, and cold-start recommendation. We will release all the datasets, code, and utilities for data retrieval upon the acceptance of this work.

Derek Xu, Shuyan Dong, Changhan Wang et al. · meta-ai, mit

Recent studies find existing self-supervised speech encoders contain primarily acoustic rather than semantic information. As a result, pipelined supervised automatic speech recognition (ASR) to large language model (LLM) systems achieve state-of-the-art results on semantic spoken language tasks by utilizing rich semantic representations from the LLM. These systems come at the cost of labeled audio transcriptions, which is expensive and time-consuming to obtain. We propose a task-agnostic unsupervised way of incorporating semantic information from LLMs into self-supervised speech encoders without labeled audio transcriptions. By introducing semantics, we improve existing speech encoder spoken language understanding performance by over 10\% on intent classification, with modest gains in named entity resolution and slot filling, and spoken question answering FF1 score by over 2\%. Our unsupervised approach achieves similar performance as supervised methods trained on over 100 hours of labeled audio transcripts, demonstrating the feasibility of unsupervised semantic augmentations to existing speech encoders.

Shichang Zhang, Jiani Zhang, Xiang Song et al.

Transparency and accountability have become major concerns for black-box machine learning (ML) models. Proper explanations for the model behavior increase model transparency and help researchers develop more accountable models. Graph neural networks (GNN) have recently shown superior performance in many graph ML problems than traditional methods, and explaining them has attracted increased interest. However, GNN explanation for link prediction (LP) is lacking in the literature. LP is an essential GNN task and corresponds to web applications like recommendation and sponsored search on web. Given existing GNN explanation methods only address node/graph-level tasks, we propose Path-based GNN Explanation for heterogeneous Link prediction (PaGE-Link) that generates explanations with connection interpretability, enjoys model scalability, and handles graph heterogeneity. Qualitatively, PaGE-Link can generate explanations as paths connecting a node pair, which naturally captures connections between the two nodes and easily transfer to human-interpretable explanations. Quantitatively, explanations generated by PaGE-Link improve AUC for recommendation on citation and user-item graphs by 9 - 35% and are chosen as better by 78.79% of responses in human evaluation.

Wei Jin, Haitao Mao, Zheng Li et al.

Modeling customer shopping intentions is a crucial task for e-commerce, as it directly impacts user experience and engagement. Thus, accurately understanding customer preferences is essential for providing personalized recommendations. Session-based recommendation, which utilizes customer session data to predict their next interaction, has become increasingly popular. However, existing session datasets have limitations in terms of item attributes, user diversity, and dataset scale. As a result, they cannot comprehensively capture the spectrum of user behaviors and preferences. To bridge this gap, we present the Amazon Multilingual Multi-locale Shopping Session Dataset, namely Amazon-M2. It is the first multilingual dataset consisting of millions of user sessions from six different locales, where the major languages of products are English, German, Japanese, French, Italian, and Spanish. Remarkably, the dataset can help us enhance personalization and understanding of user preferences, which can benefit various existing tasks as well as enable new tasks. To test the potential of the dataset, we introduce three tasks in this work: (1) next-product recommendation, (2) next-product recommendation with domain shifts, and (3) next-product title generation. With the above tasks, we benchmark a range of algorithms on our proposed dataset, drawing new insights for further research and practice. In addition, based on the proposed dataset and tasks, we hosted a competition in the KDD CUP 2023 and have attracted thousands of users and submissions. The winning solutions and the associated workshop can be accessed at our website https://kddcup23.github.io/.

Roshni G. Iyer, Wei Wang, Yizhou Sun

Recent graph neural networks (GNNs) with the attention mechanism have historically been limited to small-scale homogeneous graphs (HoGs). However, GNNs handling heterogeneous graphs (HeGs), which contain several entity and relation types, all have shortcomings in handling attention. Most GNNs that learn graph attention for HeGs learn either node-level or relation-level attention, but not both, limiting their ability to predict both important entities and relations in the HeG. Even the best existing method that learns both levels of attention has the limitation of assuming graph relations are independent and that its learned attention disregards this dependency association. To effectively model both multi-relational and multi-entity large-scale HeGs, we present Bi-Level Attention Graph Neural Networks (BA-GNN), scalable neural networks (NNs) that use a novel bi-level graph attention mechanism. BA-GNN models both node-node and relation-relation interactions in a personalized way, by hierarchically attending to both types of information from local neighborhood contexts instead of the global graph context. Rigorous experiments on seven real-world HeGs show BA-GNN consistently outperforms all baselines, and demonstrate quality and transferability of its learned relation-level attention to improve performance of other GNNs.

Ziniu Hu, Zhe Zhao, Xinyang Yi et al.

Multi-Task Learning (MTL) is a powerful learning paradigm to improve generalization performance via knowledge sharing. However, existing studies find that MTL could sometimes hurt generalization, especially when two tasks are less correlated. One possible reason that hurts generalization is spurious correlation, i.e., some knowledge is spurious and not causally related to task labels, but the model could mistakenly utilize them and thus fail when such correlation changes. In MTL setup, there exist several unique challenges of spurious correlation. First, the risk of having non-causal knowledge is higher, as the shared MTL model needs to encode all knowledge from different tasks, and causal knowledge for one task could be potentially spurious to the other. Second, the confounder between task labels brings in a different type of spurious correlation to MTL. We theoretically prove that MTL is more prone to taking non-causal knowledge from other tasks than single-task learning, and thus generalize worse. To solve this problem, we propose Multi-Task Causal Representation Learning framework, aiming to represent multi-task knowledge via disentangled neural modules, and learn which module is causally related to each task via MTL-specific invariant regularization. Experiments show that it could enhance MTL model's performance by 5.5% on average over Multi-MNIST, MovieLens, Taskonomy, CityScape, and NYUv2, via alleviating spurious correlation problem.

Zijie Huang, Wanjia Zhao, Jingdong Gao et al. · stanford

Learning complex multi-agent system dynamics from data is crucial across many domains, such as in physical simulations and material modeling. Extended from purely data-driven approaches, existing physics-informed approaches such as Hamiltonian Neural Network strictly follow energy conservation law to introduce inductive bias, making their learning more sample efficiently. However, many real-world systems do not strictly conserve energy, such as spring systems with frictions. Recognizing this, we turn our attention to a broader physical principle: Time-Reversal Symmetry, which depicts that the dynamics of a system shall remain invariant when traversed back over time. It still helps to preserve energies for conservative systems and in the meanwhile, serves as a strong inductive bias for non-conservative, reversible systems. To inject such inductive bias, in this paper, we propose a simple-yet-effective self-supervised regularization term as a soft constraint that aligns the forward and backward trajectories predicted by a continuous graph neural network-based ordinary differential equation (GraphODE). It effectively imposes time-reversal symmetry to enable more accurate model predictions across a wider range of dynamical systems under classical mechanics. In addition, we further provide theoretical analysis to show that our regularization essentially minimizes higher-order Taylor expansion terms during the ODE integration steps, which enables our model to be more noise-tolerant and even applicable to irreversible systems. Experimental results on a variety of physical systems demonstrate the effectiveness of our proposed method. Particularly, it achieves an MSE improvement of 11.5 % on a challenging chaotic triple-pendulum systems.

Arjun Subramonian, Levent Sagun, Yizhou Sun · meta-ai

Graph neural network (GNN) link prediction is increasingly deployed in citation, collaboration, and online social networks to recommend academic literature, collaborators, and friends. While prior research has investigated the dyadic fairness of GNN link prediction, the within-group (e.g., queer women) fairness and "rich get richer" dynamics of link prediction remain underexplored. However, these aspects have significant consequences for degree and power imbalances in networks. In this paper, we shed light on how degree bias in networks affects Graph Convolutional Network (GCN) link prediction. In particular, we theoretically uncover that GCNs with a symmetric normalized graph filter have a within-group preferential attachment bias. We validate our theoretical analysis on real-world citation, collaboration, and online social networks. We further bridge GCN's preferential attachment bias with unfairness in link prediction and propose a new within-group fairness metric. This metric quantifies disparities in link prediction scores within social groups, towards combating the amplification of degree and power disparities. Finally, we propose a simple training-time strategy to alleviate within-group unfairness, and we show that it is effective on citation, social, and credit networks.

Yiqiao Jin, Xiting Wang, Yaru Hao et al. · gatech

In this paper, we move towards combining large parametric models with non-parametric prototypical networks. We propose prototypical fine-tuning, a novel prototypical framework for fine-tuning pretrained language models (LM), which automatically learns a bias to improve predictive performance for varying data sizes, especially low-resource settings. Our prototypical fine-tuning approach can automatically adjust the model capacity according to the number of data points and the model's inherent attributes. Moreover, we propose four principles for effective prototype fine-tuning towards the optimal solution. Experimental results across various datasets show that our work achieves significant performance improvements under various low-resource settings, as well as comparable and usually better performances in high-resource scenarios.

Ziniu Hu, Ahmet Iscen, Chen Sun et al.

In this paper, we propose an autonomous information seeking visual question answering framework, AVIS. Our method leverages a Large Language Model (LLM) to dynamically strategize the utilization of external tools and to investigate their outputs, thereby acquiring the indispensable knowledge needed to provide answers to the posed questions. Responding to visual questions that necessitate external knowledge, such as "What event is commemorated by the building depicted in this image?", is a complex task. This task presents a combinatorial search space that demands a sequence of actions, including invoking APIs, analyzing their responses, and making informed decisions. We conduct a user study to collect a variety of instances of human decision-making when faced with this task. This data is then used to design a system comprised of three components: an LLM-powered planner that dynamically determines which tool to use next, an LLM-powered reasoner that analyzes and extracts key information from the tool outputs, and a working memory component that retains the acquired information throughout the process. The collected user behavior serves as a guide for our system in two key ways. First, we create a transition graph by analyzing the sequence of decisions made by users. This graph delineates distinct states and confines the set of actions available at each state. Second, we use examples of user decision-making to provide our LLM-powered planner and reasoner with relevant contextual instances, enhancing their capacity to make informed decisions. We show that AVIS achieves state-of-the-art results on knowledge-intensive visual question answering benchmarks such as Infoseek and OK-VQA.

Zijie Huang, Daheng Wang, Binxuan Huang et al.

Knowledge graph embeddings (KGE) have been extensively studied to embed large-scale relational data for many real-world applications. Existing methods have long ignored the fact many KGs contain two fundamentally different views: high-level ontology-view concepts and fine-grained instance-view entities. They usually embed all nodes as vectors in one latent space. However, a single geometric representation fails to capture the structural differences between two views and lacks probabilistic semantics towards concepts' granularity. We propose Concept2Box, a novel approach that jointly embeds the two views of a KG using dual geometric representations. We model concepts with box embeddings, which learn the hierarchy structure and complex relations such as overlap and disjoint among them. Box volumes can be interpreted as concepts' granularity. Different from concepts, we model entities as vectors. To bridge the gap between concept box embeddings and entity vector embeddings, we propose a novel vector-to-box distance metric and learn both embeddings jointly. Experiments on both the public DBpedia KG and a newly-created industrial KG showed the effectiveness of Concept2Box.

Ziniu Hu, Yichong Xu, Wenhao Yu et al.

Answering open-domain questions requires world knowledge about in-context entities. As pre-trained Language Models (LMs) lack the power to store all required knowledge, external knowledge sources, such as knowledge graphs, are often used to augment LMs. In this work, we propose knOwledge REasOning empowered Language Model (OREO-LM), which consists of a novel Knowledge Interaction Layer that can be flexibly plugged into existing Transformer-based LMs to interact with a differentiable Knowledge Graph Reasoning module collaboratively. In this way, LM guides KG to walk towards the desired answer, while the retrieved knowledge improves LM. By adopting OREO-LM to RoBERTa and T5, we show significant performance gain, achieving state-of-art results in the Closed-Book setting. The performance enhancement is mainly from the KG reasoning's capacity to infer missing relational facts. In addition, OREO-LM provides reasoning paths as rationales to interpret the model's decision.

Ang Li, Song Jiang, Yizhou Sun et al.

The unit selection problem is to identify a group of individuals who are most likely to exhibit a desired mode of behavior, for example, selecting individuals who would respond one way if incentivized and a different way if not. The unit selection problem consists of evaluation and search subproblems. Li and Pearl defined the "benefit function" to evaluate the average payoff of selecting a certain individual with given characteristics. The search subproblem is then to design an algorithm to identify the characteristics that maximize the above benefit function. The hardness of the search subproblem arises due to the large number of characteristics available for each individual and the sparsity of the data available in each cell of characteristics. In this paper, we present a machine learning framework that uses the bounds of the benefit function that are estimable from the finite population data to learn the bounds of the benefit function for each cell of characteristics. Therefore, we could easily obtain the characteristics that maximize the benefit function.

Zhiping Xiao, Jeffrey Zhu, Yining Wang et al. · uw

Ideological divisions in the United States have become increasingly prominent in daily communication. Accordingly, there has been much research on political polarization, including many recent efforts that take a computational perspective. By detecting political biases in a corpus of text, one can attempt to describe and discern the polarity of that text. Intuitively, the named entities (i.e., the nouns and the phrases that act as nouns) and hashtags in text often carry information about political views. For example, people who use the term "pro-choice" are likely to be liberal, whereas people who use the term "pro-life" are likely to be conservative. In this paper, we seek to reveal political polarities in social-media text data and to quantify these polarities by explicitly assigning a polarity score to entities and hashtags. Although this idea is straightforward, it is difficult to perform such inference in a trustworthy quantitative way. Key challenges include the small number of known labels, the continuous spectrum of political views, and the preservation of both a polarity score and a polarity-neutral semantic meaning in an embedding vector of words. To attempt to overcome these challenges, we propose the Polarity-aware Embedding Multi-task learning (PEM) model. This model consists of (1) a self-supervised context-preservation task, (2) an attention-based tweet-level polarity-inference task, and (3) an adversarial learning task that promotes independence between an embedding's polarity dimension and its semantic dimensions. Our experimental results demonstrate that our PEM model can successfully learn polarity-aware embeddings that perform well classification tasks. We examine a variety of applications and we thereby demonstrate the effectiveness of our PEM model. We also discuss important limitations of our work and encourage caution when applying the it to real-world scenarios.

Danfeng Guo, Zijie Huang, Junheng Hao et al. · microsoft-research

Pandemic(epidemic) modeling, aiming at disease spreading analysis, has always been a popular research topic especially following the outbreak of COVID-19 in 2019. Some representative models including SIR-based deep learning prediction models have shown satisfactory performance. However, one major drawback for them is that they fall short in their long-term predictive ability. Although graph convolutional networks (GCN) also perform well, their edge representations do not contain complete information and it can lead to biases. Another drawback is that they usually use input features which they are unable to predict. Hence, those models are unable to predict further future. We propose a model that can propagate predictions further into the future and it has better edge representations. In particular, we model the pandemic as a spatial-temporal graph whose edges represent the transition of infections and are learned by our model. We use a two-stream framework that contains GCN and recursive structures (GRU) with an attention mechanism. Our model enables mobility analysis that provides an effective toolbox for public health researchers and policy makers to predict how different lock-down strategies that actively control mobility can influence the spread of pandemics. Experiments show that our model outperforms others in its long-term predictive power. Moreover, we simulate the effects of certain policies and predict their impacts on infection control.

Zijie Huang, Zheng Li, Haoming Jiang et al.

Predicting missing facts in a knowledge graph (KG) is crucial as modern KGs are far from complete. Due to labor-intensive human labeling, this phenomenon deteriorates when handling knowledge represented in various languages. In this paper, we explore multilingual KG completion, which leverages limited seed alignment as a bridge, to embrace the collective knowledge from multiple languages. However, language alignment used in prior works is still not fully exploited: (1) alignment pairs are treated equally to maximally push parallel entities to be close, which ignores KG capacity inconsistency; (2) seed alignment is scarce and new alignment identification is usually in a noisily unsupervised manner. To tackle these issues, we propose a novel self-supervised adaptive graph alignment (SS-AGA) method. Specifically, SS-AGA fuses all KGs as a whole graph by regarding alignment as a new edge type. As such, information propagation and noise influence across KGs can be adaptively controlled via relation-aware attention weights. Meanwhile, SS-AGA features a new pair generator that dynamically captures potential alignment pairs in a self-supervised paradigm. Extensive experiments on both the public multilingual DBPedia KG and newly-created industrial multilingual E-commerce KG empirically demonstrate the effectiveness of SS-AG

Kewei Cheng, Nesreen K. Ahmed, Yizhou Sun

Learning logical rules is critical to improving reasoning in KGs. This is due to their ability to provide logical and interpretable explanations when used for predictions, as well as their ability to generalize to other tasks, domains, and data. While recent methods have been proposed to learn logical rules, the majority of these methods are either restricted by their computational complexity and can not handle the large search space of large-scale KGs, or show poor generalization when exposed to data outside the training set. In this paper, we propose an end-to-end neural model for learning compositional logical rules called NCRL. NCRL detects the best compositional structure of a rule body, and breaks it into small compositions in order to infer the rule head. By recurrently merging compositions in the rule body with a recurrent attention unit, NCRL finally predicts a single rule head. Experimental results show that NCRL learns high-quality rules, as well as being generalizable. Specifically, we show that NCRL is scalable, efficient, and yields state-of-the-art results for knowledge graph completion on large-scale KGs. Moreover, we test NCRL for systematic generalization by learning to reason on small-scale observed graphs and evaluating on larger unseen ones.

Yanqiao Zhu, Jeehyun Hwang, Keir Adams et al.

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D molecular graph or a single 3D structure, existing works often overlook the flexible nature of molecules, which continuously interconvert across conformations via chemical bond rotations and minor vibrational perturbations. To better account for molecular flexibility, some recent works formulate MRL as an ensemble learning problem, focusing on explicitly learning from a set of conformer structures. However, most of these studies have limited datasets, tasks, and models. In this work, we introduce the first MoleculAR Conformer Ensemble Learning (MARCEL) benchmark to thoroughly evaluate the potential of learning on conformer ensembles and suggest promising research directions. MARCEL includes four datasets covering diverse molecule- and reaction-level properties of chemically diverse molecules including organocatalysts and transition-metal catalysts, extending beyond the scope of common GNN benchmarks that are confined to drug-like molecules. In addition, we conduct a comprehensive empirical study, which benchmarks representative 1D, 2D, and 3D molecular representation learning models, along with two strategies that explicitly incorporate conformer ensembles into 3D MRL models. Our findings reveal that direct learning from an accessible conformer space can improve performance on a variety of tasks and models.

Shichang Zhang, Atefeh Sohrabizadeh, Cheng Wan et al.

Graph neural networks (GNNs) are emerging for machine learning research on graph-structured data. GNNs achieve state-of-the-art performance on many tasks, but they face scalability challenges when it comes to real-world applications that have numerous data and strict latency requirements. Many studies have been conducted on how to accelerate GNNs in an effort to address these challenges. These acceleration techniques touch on various aspects of the GNN pipeline, from smart training and inference algorithms to efficient systems and customized hardware. As the amount of research on GNN acceleration has grown rapidly, there lacks a systematic treatment to provide a unified view and address the complexity of relevant works. In this survey, we provide a taxonomy of GNN acceleration, review the existing approaches, and suggest future research directions. Our taxonomic treatment of GNN acceleration connects the existing works and sets the stage for further development in this area.

Hongwei Wang, Zixuan Zhang, Sha Li et al.

We tackle a new task, event graph completion, which aims to predict missing event nodes for event graphs. Existing link prediction or graph completion methods have difficulty dealing with event graphs because they are usually designed for a single large graph such as a social network or a knowledge graph, rather than multiple small dynamic event graphs. Moreover, they can only predict missing edges rather than missing nodes. In this work, we propose to utilize event schema, a template that describes the stereotypical structure of event graphs, to address the above issues. Our schema-guided event graph completion approach first maps an instance event graph to a subgraph of the schema graph by a heuristic subgraph matching algorithm. Then it predicts whether a candidate event node in the schema graph should be added to the instantiated schema subgraph by characterizing two types of local topology of the schema graph: neighbors of the candidate node and the subgraph, and paths that connect the candidate node and the subgraph. These two modules are later combined together for the final prediction. We also propose a self-supervised strategy to construct training samples, as well as an inference algorithm that is specifically designed to complete event graphs. Extensive experimental results on four datasets demonstrate that our proposed method achieves state-of-the-art performance, with 4.3% to 19.4% absolute F1 gains over the best baseline method on the four datasets.

Zijie Huang, Yizhou Sun, Wei Wang

Learning multi-agent system dynamics has been extensively studied for various real-world applications, such as molecular dynamics in biology. Most of the existing models are built to learn single system dynamics from observed historical data and predict the future trajectory. In practice, however, we might observe multiple systems that are generated across different environments, which differ in latent exogenous factors such as temperature and gravity. One simple solution is to learn multiple environment-specific models, but it fails to exploit the potential commonalities among the dynamics across environments and offers poor prediction results where per-environment data is sparse or limited. Here, we present GG-ODE (Generalized Graph Ordinary Differential Equations), a machine learning framework for learning continuous multi-agent system dynamics across environments. Our model learns system dynamics using neural ordinary differential equations (ODE) parameterized by Graph Neural Networks (GNNs) to capture the continuous interaction among agents. We achieve the model generalization by assuming the dynamics across different environments are governed by common physics laws that can be captured via learning a shared ODE function. The distinct latent exogenous factors learned for each environment are incorporated into the ODE function to account for their differences. To improve model performance, we additionally design two regularization losses to (1) enforce the orthogonality between the learned initial states and exogenous factors via mutual information minimization; and (2) reduce the temporal variance of learned exogenous factors within the same system via contrastive learning. Experiments over various physical simulations show that our model can accurately predict system dynamics, especially in the long range, and can generalize well to new systems with few observations.

Arjun Subramonian, Adina Williams, Maximilian Nickel et al. · meta-ai

The expressive power of graph neural networks is usually measured by comparing how many pairs of graphs or nodes an architecture can possibly distinguish as non-isomorphic to those distinguishable by the $k$-dimensional Weisfeiler-Leman ($k$-WL) test. In this paper, we uncover misalignments between graph machine learning practitioners' conceptualizations of expressive power and $k$-WL through a systematic analysis of the reliability and validity of $k$-WL. We conduct a survey ($n = 18$) of practitioners to surface their conceptualizations of expressive power and their assumptions about $k$-WL. In contrast to practitioners' beliefs, our analysis (which draws from graph theory and benchmark auditing) reveals that $k$-WL does not guarantee isometry, can be irrelevant to real-world graph tasks, and may not promote generalization or trustworthiness. We argue for extensional definitions and measurement of expressive power based on benchmarks. We further contribute guiding questions for constructing such benchmarks, which is critical for graph machine learning practitioners to develop and transparently communicate our understandings of expressive power.

Song Jiang, Zijie Huang, Xiao Luo et al.

Multi-agent dynamical systems refer to scenarios where multiple units interact with each other and evolve collectively over time. To make informed decisions in multi-agent dynamical systems, such as determining the optimal vaccine distribution plan, it is essential for decision-makers to estimate the continuous-time counterfactual outcomes. However, existing studies of causal inference over time rely on the assumption that units are mutually independent, which is not valid for multi-agent dynamical systems. In this paper, we aim to bridge this gap and study how to estimate counterfactual outcomes in multi-agent dynamical systems. Causal inference in a multi-agent dynamical system has unique challenges: 1) Confounders are time-varying and are present in both individual unit covariates and those of other units; 2) Units are affected by not only their own but also others' treatments; 3) The treatments are naturally dynamic, such as receiving vaccines and boosters in a seasonal manner. We model a multi-agent dynamical system as a graph and propose CounterFactual GraphODE (CF-GODE), a causal model that estimates continuous-time counterfactual outcomes in the presence of inter-dependencies between units. To facilitate continuous-time estimation, we propose Treatment-Induced GraphODE, a novel ordinary differential equation based on GNN, which incorporates dynamical treatments as additional inputs to predict potential outcomes over time. To remove confounding bias, we propose two domain adversarial learning based objectives that learn balanced continuous representation trajectories, which are not predictive of treatments and interference. We further provide theoretical justification to prove their effectiveness. Experiments on two semi-synthetic datasets confirm that CF-GODE outperforms baselines on counterfactual estimation. We also provide extensive analyses to understand how our model works.

Roshni G. Iyer, Yunsheng Bai, Wei Wang et al.

Two-view knowledge graphs (KGs) jointly represent two components: an ontology view for abstract and commonsense concepts, and an instance view for specific entities that are instantiated from ontological concepts. As such, these KGs contain heterogeneous structures that are hierarchical, from the ontology-view, and cyclical, from the instance-view. Despite these various structures in KGs, most recent works on embedding KGs assume that the entire KG belongs to only one of the two views but not both simultaneously. For works that seek to put both views of the KG together, the instance and ontology views are assumed to belong to the same geometric space, such as all nodes embedded in the same Euclidean space or non-Euclidean product space, an assumption no longer reasonable for two-view KGs where different portions of the graph exhibit different structures. To address this issue, we define and construct a dual-geometric space embedding model (DGS) that models two-view KGs using a complex non-Euclidean geometric space, by embedding different portions of the KG in different geometric spaces. DGS utilizes the spherical space, hyperbolic space, and their intersecting space in a unified framework for learning embeddings. Furthermore, for the spherical space, we propose novel closed spherical space operators that directly operate in the spherical space without the need for mapping to an approximate tangent space. Experiments on public datasets show that DGS significantly outperforms previous state-of-the-art baseline models on KG completion tasks, demonstrating its ability to better model heterogeneous structures in KGs.

Xiao Luo, Yiyang Gu, Huiyu Jiang et al.

This paper studies the problem of modeling multi-agent dynamical systems, where agents could interact mutually to influence their behaviors. Recent research predominantly uses geometric graphs to depict these mutual interactions, which are then captured by powerful graph neural networks (GNNs). However, predicting interacting dynamics in challenging scenarios such as out-of-distribution shift and complicated underlying rules remains unsolved. In this paper, we propose a new approach named Prototypical Graph ODE (PGODE) to address the problem. The core of PGODE is to incorporate prototype decomposition from contextual knowledge into a continuous graph ODE framework. Specifically, PGODE employs representation disentanglement and system parameters to extract both object-level and system-level contexts from historical trajectories, which allows us to explicitly model their independent influence and thus enhances the generalization capability under system changes. Then, we integrate these disentangled latent representations into a graph ODE model, which determines a combination of various interacting prototypes for enhanced model expressivity. The entire model is optimized using an end-to-end variational inference framework to maximize the likelihood. Extensive experiments in both in-distribution and out-of-distribution settings validate the superiority of PGODE compared to various baselines.

Zongyue Qin, Ziniu Hu, Zifan He et al.

Large language models (LLMs) have achieved remarkable success across diverse tasks, yet their inference processes are hindered by substantial time and energy demands due to single-token generation at each decoding step. While previous methods such as speculative decoding mitigate these inefficiencies by producing multiple tokens per step, each token is still generated by its single-token distribution, thereby enhancing speed without improving effectiveness. In contrast, our work simultaneously enhances inference speed and improves the output effectiveness. We consider multi-token joint decoding (MTJD), which generates multiple tokens from their joint distribution at each iteration, theoretically reducing perplexity and enhancing task performance. However, MTJD suffers from the high cost of sampling from the joint distribution of multiple tokens. Inspired by speculative decoding, we introduce multi-token assisted decoding (MTAD), a novel framework designed to accelerate MTJD. MTAD leverages a smaller auxiliary model to approximate the joint distribution of a larger model, incorporating a verification mechanism that not only ensures the accuracy of this approximation, but also improves the decoding efficiency over conventional speculative decoding. Theoretically, we demonstrate that MTAD closely approximates exact MTJD with bounded error. Empirical evaluations using Llama-2 and OPT models ranging from 13B to 70B parameters across various tasks reveal that MTAD reduces perplexity by 21.2% and improves downstream performance compared to standard single-token sampling. Furthermore, MTAD achieves a 1.42x speed-up and consumes 1.54x less energy than conventional speculative decoding methods. These results highlight MTAD's ability to make multi-token joint decoding both effective and efficient, promoting more sustainable and high-performance deployment of LLMs.

Derek Xu, Yizhou Sun, Wei Wang

Invariance describes transformations that do not alter data's underlying semantics. Neural networks that preserve natural invariance capture good inductive biases and achieve superior performance. Hence, modern networks are handcrafted to handle well-known invariances (ex. translations). We propose a framework to learn novel network architectures that capture data-dependent invariances via pruning. Our learned architectures consistently outperform dense neural networks on both vision and tabular datasets in both efficiency and effectiveness. We demonstrate our framework on multiple deep learning models across 3 vision and 40 tabular datasets.

Marco Maurizi, Derek Xu, Yu-Tong Wang et al.

Material responses to static and dynamic stimuli, represented as nonlinear curves, are design targets for engineering functionalities like structural support, impact protection, and acoustic and photonic bandgaps. Three-dimensional metamaterials offer significant tunability due to their internal structure, yet existing methods struggle to capture their complex behavior-to-structure relationships. We present GraphMetaMat, a graph-based framework capable of designing three-dimensional metamaterials with programmable responses and arbitrary manufacturing constraints. Integrating graph networks, physics biases, reinforcement learning, and tree search, GraphMetaMat can target stress-strain curves spanning four orders of magnitude and complex behaviors, as well as viscoelastic transmission responses with varying attenuation gaps. GraphMetaMat can create cushioning materials for protective equipment and vibration-damping panels for electric vehicles, outperforming commercial materials, and enabling the automatic design of materials with on-demand functionalities.

Zhou Ziheng, Huacong Tang, Mingjie Bi et al.

The evolution of morality presents a puzzle: natural selection should favor self-interest, yet humans developed moral systems promoting altruism. Traditional approaches must abstract away cognitive processes, leaving open how cognitive factors shape moral evolution. We introduce an LLM-based agent simulation framework that brings cognitive realism to this question: agents with varying moral dispositions perceive, remember, reason, and decide in a simulated prehistoric hunter-gatherer society. This enables us to manipulate factors that traditional models cannot represent -- such as moral type observability and communication bandwidth -- and to discover emergent cognitive mechanisms from agent interactions. Across 20 runs spanning four settings, we find that cooperation and mutual help are the central driver of evolutionary survival, with universal and reciprocal morality exhibiting the most stable outcomes across conditions while selfishness is strongly disfavoured. Beyond cooperation itself, we further identify cognition as a central mediator -- most clearly through a cost of moral judgment that shifts the winning moral type across settings, with a self-purging effect among selfish agents as an additional cognitive pattern. We validate robustness across multiple LLM backbones, architecture ablations, and prompt sensitivity analyses. This work establishes LLM-based simulation as a powerful new paradigm to complement traditional research in evolutionary biology and anthropology, opening new avenues for investigating the complexities of moral and social evolution.

Shixuan Liu, Changjun Fan, Kewei Cheng et al.

Heterogeneous Information Networks (HINs) are information networks with multiple types of nodes and edges. The concept of meta-path, i.e., a sequence of entity types and relation types connecting two entities, is proposed to provide the meta-level explainable semantics for various HIN tasks. Traditionally, meta-paths are primarily used for schema-simple HINs, e.g., bibliographic networks with only a few entity types, where meta-paths are often enumerated with domain knowledge. However, the adoption of meta-paths for schema-complex HINs, such as knowledge bases (KBs) with hundreds of entity and relation types, has been limited due to the computational complexity associated with meta-path enumeration. Additionally, effectively assessing meta-paths requires enumerating relevant path instances, which adds further complexity to the meta-path learning process. To address these challenges, we propose SchemaWalk, an inductive meta-path learning framework for schema-complex HINs. We represent meta-paths with schema-level representations to support the learning of the scores of meta-paths for varying relations, mitigating the need of exhaustive path instance enumeration for each relation. Further, we design a reinforcement-learning based path-finding agent, which directly navigates the network schema (i.e., schema graph) to learn policies for establishing meta-paths with high coverage and confidence for multiple relations. Extensive experiments on real data sets demonstrate the effectiveness of our proposed paradigm.

Kewei Cheng, Jingfeng Yang, Haoming Jiang et al.

Reasoning encompasses two typical types: deductive reasoning and inductive reasoning. Despite extensive research into the reasoning capabilities of Large Language Models (LLMs), most studies have failed to rigorously differentiate between inductive and deductive reasoning, leading to a blending of the two. This raises an essential question: In LLM reasoning, which poses a greater challenge - deductive or inductive reasoning? While the deductive reasoning capabilities of LLMs, (i.e. their capacity to follow instructions in reasoning tasks), have received considerable attention, their abilities in true inductive reasoning remain largely unexplored. To investigate into the true inductive reasoning capabilities of LLMs, we propose a novel framework, SolverLearner. This framework enables LLMs to learn the underlying function (i.e., $y = f_w(x)$), that maps input data points $(x)$ to their corresponding output values $(y)$, using only in-context examples. By focusing on inductive reasoning and separating it from LLM-based deductive reasoning, we can isolate and investigate inductive reasoning of LLMs in its pure form via SolverLearner. Our observations reveal that LLMs demonstrate remarkable inductive reasoning capabilities through SolverLearner, achieving near-perfect performance with ACC of 1 in most cases. Surprisingly, despite their strong inductive reasoning abilities, LLMs tend to relatively lack deductive reasoning capabilities, particularly in tasks involving ``counterfactual'' reasoning.

Maryam Haghifam, Zifan He, Jason Cong et al.

Transformer-based LLMs achieve strong results on many language tasks; however, long inputs remain challenging because context windows are finite, and prefill latency and memory grow rapidly with prompt length. Flat token-stream processing and chunk-based retrieval can therefore spend substantial computation and context budget on text unrelated to the query. Offline-indexed RAG additionally introduces external storage and index management overhead, and typically appends retrieved evidence as raw text, increasing prefill cost and latency. H^{2}MT makes long-context inference structure-aware: it builds a semantic hierarchy offline, computes a memory embedding for each node via bottom-up post-order aggregation, and routes queries coarse-to-fine at inference to prune irrelevant branches early. On LongBench QA (NarrativeQA, HotpotQA, QASPER) and two structured technical-document settings, H MT achieves favorable quality efficiency trade-offs, delivering competitive ROUGE-L and F1 (where applicable) with lower peak GPU memory and time-to-first-token (TTFT) than prompt compression, memory-token methods, and retrieval-augmented generation baselines.

Yunsheng Bai, Atefeh Sohrabizadeh, Zijian Ding et al.

High-level synthesis (HLS) is an automated design process that transforms high-level code into hardware designs, enabling the rapid development of hardware accelerators. HLS relies on pragmas, which are directives inserted into the source code to guide the synthesis process, and pragmas have various settings and values that significantly impact the resulting hardware design. State-of-the-art ML-based HLS methods, such as HARP, first train a deep learning model, typically based on graph neural networks (GNNs) applied to graph-based representations of the source code and pragmas. They then perform design space exploration (DSE) to explore the pragma design space, rank candidate designs using the model, and return the top designs. However, traditional DSE methods face challenges due to the highly nonlinear relationship between pragma settings and performance metrics, along with complex interactions between pragmas that affect performance in non-obvious ways. To address these challenges, we propose compareXplore, a novel approach that learns to compare hardware designs for effective HLS optimization. CompareXplore introduces a hybrid loss function that combines pairwise preference learning with pointwise performance prediction, enabling the model to capture both relative preferences and absolute performance. Moreover, we introduce a novel node difference attention module that focuses on the most informative differences between designs, enabling the model to identify critical pragmas impacting performance. CompareXplore adopts a two-stage DSE, where a pointwise prediction model is used for the initial design pruning, followed by a pairwise comparison stage for precise performance verification. In extensive experiments, compareXplore achieves significant improvements in ranking metrics and generates high-quality HLS results for the selected designs, outperforming the existing SOTA method.

Xiaoda Wang, Yuji Zhao, Kaiqiao Han et al.

Parkinson's disease (PD) shows heterogeneous, evolving brain-morphometry patterns. Modeling these longitudinal trajectories enables mechanistic insight, treatment development, and individualized 'digital-twin' forecasting. However, existing methods usually adopt recurrent neural networks and transformer architectures, which rely on discrete, regularly sampled data while struggling to handle irregular and sparse magnetic resonance imaging (MRI) in PD cohorts. Moreover, these methods have difficulty capturing individual heterogeneity including variations in disease onset, progression rate, and symptom severity, which is a hallmark of PD. To address these challenges, we propose CNODE (Conditional Neural ODE), a novel framework for continuous, individualized PD progression forecasting. The core of CNODE is to model morphological brain changes as continuous temporal processes using a neural ODE model. In addition, we jointly learn patient-specific initial time and progress speed to align individual trajectories into a shared progression trajectory. We validate CNODE on the Parkinson's Progression Markers Initiative (PPMI) dataset. Experimental results show that our method outperforms state-of-the-art baselines in forecasting longitudinal PD progression.

Kaiqiao Han, LuAn Tang, Renliang Sun et al.

Large Language Models (LLMs) have been widely adopted in conversational applications. However, their reliance on parametric knowledge limits reliability in real-world scenarios that require dynamic or domain-specific information. Retrieval-Augmented Generation (RAG) addresses this limitation by incorporating external knowledge during generation, but existing text-based and graph-based RAG methods often struggle with noisy or irrelevant contexts. In this work, we propose Structure-aware Retrieval Augmented Generation (SA-RAG), which uses tables as an intermediate structured representation to provide a compact and controllable interface that reduces noise while preserving essential information. We introduce a quality-aware table metadata generation framework that models metadata normalization and effectiveness, improving metadata quality and downstream performance. Furthermore, we explore both training-free and training-based table generation methods. Generation validation and direct preference optimization further improve table quality while maintaining semantic and structural consistency. Experiments on two noisy real-world datasets show that SA-RAG significantly outperforms existing RAG baselines. Our code is publicly available at a public repository.

Haixin Wang, Hejie Cui, Chenwei Zhang et al.

Recent progress in multi-turn reinforcement learning (RL) has significantly improved reasoning LLMs' performances on complex interactive tasks. Despite advances in stabilization techniques such as fine-grained credit assignment and trajectory filtering, instability remains pervasive and often leads to training collapse. We argue that this instability stems from inefficient exploration in multi-turn settings, where policies continue to generate low-information actions that neither reduce uncertainty nor advance task progress. To address this issue, we propose Token- and Turn-level Policy Optimization (T$^2$PO), an uncertainty-aware framework that explicitly controls exploration at fine-grained levels. At the token level, T$^2$PO monitors uncertainty dynamics and triggers a thinking intervention once the marginal uncertainty change falls below a threshold. At the turn level, T$^2$PO identifies interactions with negligible exploration progress and dynamically resamples such turns to avoid wasted rollouts. We evaluate T$^2$PO in diverse environments, including WebShop, ALFWorld, and Search QA, demonstrating substantial gains in training stability and performance improvements with better exploration efficiency. Code is available at: https://github.com/WillDreamer/T2PO.

Xiaoda Wang, Kaiqiao Han, Yuhao Xu et al.

Cardiovascular disease (CVD) is a leading cause of mortality worldwide. Electrocardiograms (ECGs) are the most widely used non-invasive tool for cardiac assessment, yet large, well-annotated ECG corpora are scarce due to cost, privacy, and workflow constraints. Generating ECGs can be beneficial for the mechanistic understanding of cardiac electrical activity, enable the construction of large, heterogeneous, and unbiased datasets, and facilitate privacy-preserving data sharing. Generating realistic ECG signals from clinical context is important yet underexplored. Recent work has leveraged diffusion models for text-to-ECG generation, but two challenges remain: (i) existing methods often overlook the physiological simulator knowledge of cardiac activity; and (ii) they ignore broader, experience-based clinical knowledge grounded in real-world practice. To address these gaps, we propose SE-Diff, a novel physiological simulator and experience enhanced diffusion model for comprehensive ECG generation. SE-Diff integrates a lightweight ordinary differential equation (ODE)-based ECG simulator into the diffusion process via a beat decoder and simulator-consistent constraints, injecting mechanistic priors that promote physiologically plausible waveforms. In parallel, we design an LLM-powered experience retrieval-augmented strategy to inject clinical knowledge, providing more guidance for ECG generation. Extensive experiments on real-world ECG datasets demonstrate that SE-Diff improves both signal fidelity and text-ECG semantic alignment over baselines, proving its superiority for text-to-ECG generation. We further show that the simulator-based and experience-based knowledge also benefit downstream ECG classification.

Yunsheng Bai, Derek Xu, Yizhou Sun et al.

Recent advances have shown the success of using reinforcement learning and search to solve NP-hard graph-related tasks, such as Traveling Salesman Optimization, Graph Edit Distance computation, etc. However, it remains unclear how one can efficiently and accurately detect the occurrences of a small query graph in a large target graph, which is a core operation in graph database search, biomedical analysis, social group finding, etc. This task is called Subgraph Matching which essentially performs subgraph isomorphism check between a query graph and a large target graph. One promising approach to this classical problem is the "learning-to-search" paradigm, where a reinforcement learning (RL) agent is designed with a learned policy to guide a search algorithm to quickly find the solution without any solved instances for supervision. However, for the specific task of Subgraph Matching, though the query graph is usually small given by the user as input, the target graph is often orders-of-magnitude larger. It poses challenges to the neural network design and can lead to solution and reward sparsity. In this paper, we propose NSUBS with two innovations to tackle the challenges: (1) A novel encoder-decoder neural network architecture to dynamically compute the matching information between the query and the target graphs at each search state; (2) A novel look-ahead loss function for training the policy network. Experiments on six large real-world target graphs show that NSUBS can significantly improve the subgraph matching performance.

Zhicheng Ren, Yifu Yuan, Yuxin Wu et al.

Training labels for graph embedding algorithms could be costly to obtain in many practical scenarios. Active learning (AL) algorithms are very helpful to obtain the most useful labels for training while keeping the total number of label queries under a certain budget. The existing Active Graph Embedding framework proposes to use centrality score, density score, and entropy score to evaluate the value of unlabeled nodes, and it has been shown to be capable of bringing some improvement to the node classification tasks of Graph Convolutional Networks. However, when evaluating the importance of unlabeled nodes, it fails to consider the influence of existing labeled nodes on the value of unlabeled nodes. In other words, given the same unlabeled node, the computed informative score is always the same and is agnostic to the labeled node set. With the aim to address this limitation, in this work, we introduce 3 dissimilarity-based information scores for active learning: feature dissimilarity score (FDS), structure dissimilarity score (SDS), and embedding dissimilarity score (EDS). We find out that those three scores are able to take the influence of the labeled set on the value of unlabeled candidates into consideration, boosting our AL performance. According to experiments, our newly proposed scores boost the classification accuracy by 2.1% on average and are capable of generalizing to different Graph Neural Network architectures.

Zongyue Qin, Raghavv Goel, Mukul Gagrani et al.

Speculative decoding has emerged as a powerful approach to accelerate large language model (LLM) inference by employing lightweight draft models to propose candidate tokens that are subsequently verified by the target model. The effectiveness of this paradigm critically depends on the quality of the draft model. While recent advances such as the EAGLE series achieve state-of-the-art speedup, existing draft models remain limited by error accumulation: they condition only on the current prefix, causing their predictions to drift from the target model over steps. In this work, we propose \textbf{ConFu} (Contemplate the Future), a novel speculative decoding framework that enables draft models to anticipate the future direction of generation. ConFu introduces (i) contemplate tokens and soft prompts that allow the draft model to leverage future-oriented signals from the target model at negligible cost, (ii) a dynamic contemplate token mechanism with MoE to enable context-aware future prediction, and (iii) a training framework with anchor token sampling and future prediction replication that learns robust future prediction. ConFu improves token acceptance rates and generation speed over EAGLE-3 by 8--11\% on Llama-3 3B/8B and by approximately 20\% on Qwen-3 4B across downstream tasks. We believe our work is the first to bridge speculative decoding with continuous reasoning tokens, offering a new direction for accelerating LLM inference.

Zongyue Qin, Zifan He, Neha Prakriya et al.

Large language models (LLMs) have shown outstanding performance across numerous real-world tasks. However, the autoregressive nature of these models makes the inference process slow and costly. Speculative decoding has emerged as a promising solution, leveraging a smaller auxiliary model to draft future tokens, which are then validated simultaneously by the larger model, achieving a speed-up of 1-2x. Although speculative decoding matches the same distribution as multinomial sampling, multinomial sampling itself is prone to suboptimal outputs, whereas beam sampling is widely recognized for producing higher-quality results by maintaining multiple candidate sequences at each step. This paper explores the novel integration of speculative decoding with beam sampling. However, there are four key challenges: (1) how to generate multiple sequences from the larger model's distribution given drafts sequences from the small model; (2) how to dynamically optimize the number of beams to balance efficiency and accuracy; (3) how to efficiently verify the multiple drafts in parallel; and (4) how to address the extra memory costs inherent in beam sampling. To address these challenges, we propose dynamic-width speculative beam decoding (DSBD). Specifically, we first introduce a novel draft and verification scheme that generates multiple sequences following the large model's distribution based on beam sampling trajectories from the small model. Then, we introduce an adaptive mechanism to dynamically tune the number of beams based on the context, optimizing efficiency and effectiveness. Besides, we extend tree-based parallel verification to handle multiple trees simultaneously, accelerating the verification process. Finally, we illustrate a simple modification to our algorithm to mitigate the memory overhead of beam sampling...

Zijian Ding, Atefeh Sohrabizadeh, Weikai Li et al.

There have been several recent works proposed to utilize model-based optimization methods to improve the productivity of using high-level synthesis (HLS) to design domain-specific architectures. They would replace the time-consuming performance estimation or simulation of design with a proxy model, and automatically insert pragmas to guide hardware optimizations. In this work, we address the challenges associated with high-level synthesis (HLS) design space exploration (DSE) through the evolving landscape of HLS tools. As these tools develop, the quality of results (QoR) from synthesis can vary significantly, complicating the maintenance of optimal design strategies across different toolchains. We introduce Active-CEM, a task transfer learning scheme that leverages a model-based explorer designed to adapt efficiently to changes in toolchains. This approach optimizes sample efficiency by identifying high-quality design configurations under a new toolchain without requiring extensive re-evaluation. We further refine our methodology by incorporating toolchain-invariant modeling. This allows us to predict QoR changes more accurately despite shifts in the black-box implementation of the toolchains. Experiment results on the HLSyn benchmark transitioning to new toolchain show an average performance improvement of 1.58$\times$ compared to AutoDSE and a 1.2$\times$ improvement over HARP, while also increasing the sample efficiency by 5.26$\times$, and reducing the runtime by 2.7$\times$.

Yijia Xiao, Wanjia Zhao, Junkai Zhang et al.

Protein-specific large language models (Protein LLMs) are revolutionizing protein science by enabling more efficient protein structure prediction, function annotation, and design. While existing surveys focus on specific aspects or applications, this work provides the first comprehensive overview of Protein LLMs, covering their architectures, training datasets, evaluation metrics, and diverse applications. Through a systematic analysis of over 100 articles, we propose a structured taxonomy of state-of-the-art Protein LLMs, analyze how they leverage large-scale protein sequence data for improved accuracy, and explore their potential in advancing protein engineering and biomedical research. Additionally, we discuss key challenges and future directions, positioning Protein LLMs as essential tools for scientific discovery in protein science. Resources are maintained at https://github.com/Yijia-Xiao/Protein-LLM-Survey.

Xiaoxuan Wang, Han Zhang, Haixin Wang et al.

Agentic reinforcement learning (ARL) has rapidly gained attention as a promising paradigm for training agents to solve complex, multi-step interactive tasks. Despite encouraging early results, ARL remains highly unstable, often leading to training collapse. This instability limits scalability to larger environments and longer interaction horizons, and constrains systematic exploration of algorithmic design choices. In this paper, we first propose ARLArena, a stable training recipe and systematic analysis framework that examines training stability in a controlled and reproducible setting. ARLArena first constructs a clean and standardized testbed. Then, we decompose policy gradient into four core design dimensions and assess the performance and stability of each dimension. Through this fine-grained analysis, we distill a unified perspective on ARL and propose SAMPO, a stable agentic policy optimization method designed to mitigate the dominant sources of instability in ARL. Empirically, SAMPO achieves consistently stable training and strong performance across diverse agentic tasks. Overall, this study provides a unifying policy gradient perspective for ARL and offers practical guidance for building stable and reproducible LLM-based agent training pipelines.

Zongyu Lin, Yao Tang, Xingcheng Yao et al.

Language agents have become a promising solution to complex interactive tasks. One of the key ingredients to the success of language agents is the reward model on the trajectory of the agentic workflow, which provides valuable guidance during training or inference. However, due to the lack of annotations of intermediate interactions, most existing works use an outcome reward model to optimize policies across entire trajectories. This may lead to sub-optimal policies and hinder the overall performance. To address this, we propose QLASS (Q-guided Language Agent Stepwise Search), to automatically generate annotations by estimating Q-values in a stepwise manner for open language agents. By introducing a reasoning tree and performing process reward modeling, QLASS provides effective intermediate guidance for each step. With the stepwise guidance, we propose a Q-guided generation strategy to enable language agents to better adapt to long-term value, resulting in significant performance improvement during model inference on complex interactive agent tasks. Notably, even with almost half the annotated data, QLASS retains strong performance, demonstrating its efficiency in handling limited supervision. We also empirically demonstrate that QLASS can lead to more effective decision making through qualitative analysis. We will release our code and data.

Zongyue Qin, Chen Luo, Zhengyang Wang et al.

Large language models (LLMs) excel in many natural language processing (NLP) tasks. However, since LLMs can only incorporate new knowledge through training or supervised fine-tuning processes, they are unsuitable for applications that demand precise, up-to-date, and private information not available in the training corpora. This precise, up-to-date, and private information is typically stored in relational databases. Thus, a promising solution is to augment LLMs with the inclusion of relational databases as external memory. This can ensure the timeliness, correctness, and consistency of data, and assist LLMs in performing complex arithmetic operations beyond their inherent capabilities. However, bridging the gap between LLMs and relational databases is challenging. It requires the awareness of databases and data values stored in databases to select correct databases and issue correct SQL queries. Besides, it is necessary for the external memory to be independent of the LLM to meet the needs of real-world applications. We introduce a novel LLM-agnostic memory architecture comprising a database selection memory, a data value memory, and relational databases. And we design an elegant pipeline to retrieve information from it. Besides, we carefully design the prompts to instruct the LLM to maximize the framework's potential. To evaluate our method, we compose a new dataset with various types of questions. Experimental results show that our framework enables LLMs to effectively answer database-related questions, which is beyond their direct ability.