Tian Tian

Joseph Musielewicz, Xiaoxiao Wang, Tian Tian et al.

Machine learning approaches have the potential to approximate Density Functional Theory (DFT) for atomistic simulations in a computationally efficient manner, which could dramatically increase the impact of computational simulations on real-world problems. However, they are limited by their accuracy and the cost of generating labeled data. Here, we present an online active learning framework for accelerating the simulation of atomic systems efficiently and accurately by incorporating prior physical information learned by large-scale pre-trained graph neural network models from the Open Catalyst Project. Accelerating these simulations enables useful data to be generated more cheaply, allowing better models to be trained and more atomistic systems to be screened. We also present a method of comparing local optimization techniques on the basis of both their speed and accuracy. Experiments on 30 benchmark adsorbate-catalyst systems show that our method of transfer learning to incorporate prior information from pre-trained models accelerates simulations by reducing the number of DFT calculations by 91%, while meeting an accuracy threshold of 0.02 eV 93% of the time. Finally, we demonstrate a technique for leveraging the interactive functionality built in to VASP to efficiently compute single point calculations within our online active learning framework without the significant startup costs. This allows VASP to work in tandem with our framework while requiring 75% fewer self-consistent cycles than conventional single point calculations. The online active learning implementation, and examples using the VASP interactive code, are available in the open source FINETUNA package on Github.

Xiaotian Hu, Mingxuan Liu, Junwei Huang et al.

Automated fetal ultrasound interpretation requires a workflow from visual perception, including plane recognition and anatomical segmentation, to clinical understanding, including biometric measurement and diagnostic reporting. However, the prevailing "one-task, one-model" paradigm limits systematic integration of evidence across this multi-step process. Although multimodal large language models (MLLMs) show promising visual understanding, their limited domain-specific grounding and hallucination risks restrict reliability in fetal ultrasound analysis. To address these limitations, we propose FetUSAgents, a tool-augmented multi-agent system for comprehensive fetal ultrasound interpretation, supporting visual question answering (VQA), report generation, image captioning, and video summarization. FetUSAgents coordinates task-specific visual tools through collaborative LLM agents and decomposes clinical queries into subtasks that progress from anatomical recognition to quantitative measurement. We further introduce Dual-Path Evidence Arbitration (DPEA), which integrates LLM-based deliberative reasoning with structured computational evidence from specialized visual tools. A retrieval-enhanced evidence bank consolidates intermediate findings to support traceable and clinically grounded conclusions. In addition, we construct FetUS-VQA, a dedicated VQA benchmark for fetal ultrasound, comprising 1,892 images and 3,205 question-answer pairs across 10 clinical tasks. Extensive out-of-distribution experiments show that FetUSAgents outperforms general and medical MLLMs, exceeding the strongest baseline by more than 25 percent in VQA accuracy. These results suggest a scalable route toward evidence-driven clinical assistants for prenatal imaging. Code is available.

Yueqing Liang, Canyu Chen, Tian Tian et al.

Modern machine learning (ML) models are becoming increasingly popular and are widely used in decision-making systems. However, studies have shown critical issues of ML discrimination and unfairness, which hinder their adoption on high-stake applications. Recent research on fair classifiers has drawn significant attention to developing effective algorithms to achieve fairness and good classification performance. Despite the great success of these fairness-aware machine learning models, most of the existing models require sensitive attributes to pre-process the data, regularize the model learning or post-process the prediction to have fair predictions. However, sensitive attributes are often incomplete or even unavailable due to privacy, legal or regulation restrictions. Though we lack the sensitive attribute for training a fair model in the target domain, there might exist a similar domain that has sensitive attributes. Thus, it is important to exploit auxiliary information from a similar domain to help improve fair classification in the target domain. Therefore, in this paper, we study a novel problem of exploring domain adaptation for fair classification. We propose a new framework that can learn to adapt the sensitive attributes from a source domain for fair classification in the target domain. Extensive experiments on real-world datasets illustrate the effectiveness of the proposed model for fair classification, even when no sensitive attributes are available in the target domain.

Tian Tian, Kenny Young, Richard S. Sutton

Value iteration (VI) is a foundational dynamic programming method, important for learning and planning in optimal control and reinforcement learning. VI proceeds in batches, where the update to the value of each state must be completed before the next batch of updates can begin. Completing a single batch is prohibitively expensive if the state space is large, rendering VI impractical for many applications. Asynchronous VI helps to address the large state space problem by updating one state at a time, in-place and in an arbitrary order. However, Asynchronous VI still requires a maximization over the entire action space, making it impractical for domains with large action space. To address this issue, we propose doubly-asynchronous value iteration (DAVI), a new algorithm that generalizes the idea of asynchrony from states to states and actions. More concretely, DAVI maximizes over a sampled subset of actions that can be of any user-defined size. This simple approach of using sampling to reduce computation maintains similarly appealing theoretical properties to VI without the need to wait for a full sweep through the entire action space in each update. In this paper, we show DAVI converges to the optimal value function with probability one, converges at a near-geometric rate with probability 1-delta, and returns a near-optimal policy in computation time that nearly matches a previously established bound for VI. We also empirically demonstrate DAVI's effectiveness in several experiments.

Runou Yang, Tian Tian, Jinwen Tian

Addressing the challenge of domain shift between datasets is vital in maintaining model performance. In the context of cross-domain object detection, the teacher-student framework, a widely-used semi-supervised model, has shown significant accuracy improvements. However, existing methods often overlook class differences, treating all classes equally, resulting in suboptimal results. Furthermore, the integration of instance-level alignment with a one-stage detector, essential due to the absence of a Region Proposal Network (RPN), remains unexplored in this framework. In response to these shortcomings, we introduce a novel teacher-student model named Versatile Teacher (VT). VT differs from previous works by considering class-specific detection difficulty and employing a two-step pseudo-label selection mechanism, referred to as Class-aware Pseudo-label Adaptive Selection (CAPS), to generate more reliable pseudo labels. These labels are leveraged as saliency matrices to guide the discriminator for targeted instance-level alignment. Our method demonstrates promising results on three benchmark datasets, and extends the alignment methods for widely-used one-stage detectors, presenting significant potential for practical applications. Code is available at https://github.com/RicardooYoung/VersatileTeacher.

Bo Li, Tian Tian, Zhenghua Xu et al.

Dynamic retrieval-augmented generation (RAG) allows large language models (LLMs) to fetch external knowledge on demand, offering greater adaptability than static RAG. A central challenge in this setting lies in determining the optimal timing for retrieval. Existing methods often trigger retrieval based on low token-level confidence, which may lead to delayed intervention after errors have already propagated. We introduce Entropy-Trend Constraint (ETC), a training-free method that determines optimal retrieval timing by modeling the dynamics of token-level uncertainty. Specifically, ETC utilizes first- and second-order differences of the entropy sequence to detect emerging uncertainty trends, enabling earlier and more precise retrieval. Experiments on six QA benchmarks with three LLM backbones demonstrate that ETC consistently outperforms strong baselines while reducing retrieval frequency. ETC is particularly effective in domain-specific scenarios, exhibiting robust generalization capabilities. Ablation studies and qualitative analyses further confirm that trend-aware uncertainty modeling yields more effective retrieval timing. The method is plug-and-play, model-agnostic, and readily integrable into existing decoding pipelines. Implementation code is included in the supplementary materials.

Hangwei Qian, Tian Tian, Chunyan Miao

Self-supervised learning establishes a new paradigm of learning representations with much fewer or even no label annotations. Recently there has been remarkable progress on large-scale contrastive learning models which require substantial computing resources, yet such models are not practically optimal for small-scale tasks. To fill the gap, we aim to study contrastive learning on the wearable-based activity recognition task. Specifically, we conduct an in-depth study of contrastive learning from both algorithmic-level and task-level perspectives. For algorithmic-level analysis, we decompose contrastive models into several key components and conduct rigorous experimental evaluations to better understand the efficacy and rationale behind contrastive learning. More importantly, for task-level analysis, we show that the wearable-based signals bring unique challenges and opportunities to existing contrastive models, which cannot be readily solved by existing algorithms. Our thorough empirical studies suggest important practices and shed light on future research challenges. In the meantime, this paper presents an open-source PyTorch library \texttt{CL-HAR}, which can serve as a practical tool for researchers. The library is highly modularized and easy to use, which opens up avenues for exploring novel contrastive models quickly in the future.

Hanbing Liu, Haoyang Li, Xiaokang Zhang et al.

Direct Preference Optimization (DPO) has proven effective in complex reasoning tasks like math word problems and code generation. However, when applied to Text-to-SQL datasets, it often fails to improve performance and can even degrade it. Our investigation reveals the root cause: unlike math and code tasks, which naturally integrate Chain-of-Thought (CoT) reasoning with DPO, Text-to-SQL datasets typically include only final answers (gold SQL queries) without detailed CoT solutions. By augmenting Text-to-SQL datasets with synthetic CoT solutions, we achieve, for the first time, consistent and significant performance improvements using DPO. Our analysis shows that CoT reasoning is crucial for unlocking DPO's potential, as it mitigates reward hacking, strengthens discriminative capabilities, and improves scalability. These findings offer valuable insights for building more robust Text-to-SQL models. To support further research, we publicly release the code and CoT-enhanced datasets.

Daniel Wang, Patrick Rim, Tian Tian et al.

We introduce ODE-GS, a novel approach that integrates 3D Gaussian Splatting with latent neural ordinary differential equations (ODEs) to enable future extrapolation of dynamic 3D scenes. Unlike existing dynamic scene reconstruction methods, which rely on time-conditioned deformation networks and are limited to interpolation within a fixed time window, ODE-GS eliminates timestamp dependency by modeling Gaussian parameter trajectories as continuous-time latent dynamics. Our approach first learns an interpolation model to generate accurate Gaussian trajectories within the observed window, then trains a Transformer encoder to aggregate past trajectories into a latent state evolved via a neural ODE. Finally, numerical integration produces smooth, physically plausible future Gaussian trajectories, enabling rendering at arbitrary future timestamps. On the D-NeRF, NVFi, and HyperNeRF benchmarks, ODE-GS achieves state-of-the-art extrapolation performance, improving metrics by 19.8% compared to leading baselines, demonstrating its ability to accurately represent and predict 3D scene dynamics.

Tian Tian, Chunyan Miao, Hangwei Qian

Contrastive learning has emerged as a competent approach for unsupervised representation learning. However, the design of an optimal augmentation strategy, although crucial for contrastive learning, is less explored for time series classification tasks. Existing predefined time-domain augmentation methods are primarily adopted from vision and are not specific to time series data. Consequently, this cross-modality incompatibility may distort the semantically relevant information of time series by introducing mismatched patterns into the data. To address this limitation, we present a novel perspective from the frequency domain and identify three advantages for downstream classification: global, independent, and compact. To fully utilize the three properties, we propose the lightweight yet effective Frequency Refined Augmentation (FreRA) tailored for time series contrastive learning on classification tasks, which can be seamlessly integrated with contrastive learning frameworks in a plug-and-play manner. Specifically, FreRA automatically separates critical and unimportant frequency components. Accordingly, we propose semantic-aware Identity Modification and semantic-agnostic Self-adaptive Modification to protect semantically relevant information in the critical frequency components and infuse variance into the unimportant ones respectively. Theoretically, we prove that FreRA generates semantic-preserving views. Empirically, we conduct extensive experiments on two benchmark datasets, including UCR and UEA archives, as well as five large-scale datasets on diverse applications. FreRA consistently outperforms ten leading baselines on time series classification, anomaly detection, and transfer learning tasks, demonstrating superior capabilities in contrastive representation learning and generalization in transfer learning scenarios across diverse datasets.

Zimo Ji, Xunguang Wang, Zongjie Li et al.

Large Language Model (LLM)-based agents with function-calling capabilities are increasingly deployed, but remain vulnerable to Indirect Prompt Injection (IPI) attacks that hijack their tool calls. In response, numerous IPI-centric defense frameworks have emerged. However, these defenses are fragmented, lacking a unified taxonomy and comprehensive evaluation. In this Systematization of Knowledge (SoK), we present the first comprehensive analysis of IPI-centric defense frameworks. We introduce a comprehensive taxonomy of these defenses, classifying them along five dimensions. We then thoroughly assess the security and usability of representative defense frameworks. Through analysis of defensive failures in the assessment, we identify six root causes of defense circumvention. Based on these findings, we design three novel adaptive attacks that significantly improve attack success rates targeting specific frameworks, demonstrating the severity of the flaws in these defenses. Our paper provides a foundation and critical insights for the future development of more secure and usable IPI-centric agent defense frameworks.

Tian Tian, Lin F. Yang, Csaba Szepesvári

The constrained Markov decision process (CMDP) framework emerges as an important reinforcement learning approach for imposing safety or other critical objectives while maximizing cumulative reward. However, the current understanding of how to learn efficiently in a CMDP environment with a potentially infinite number of states remains under investigation, particularly when function approximation is applied to the value functions. In this paper, we address the learning problem given linear function approximation with $q_π$-realizability, where the value functions of all policies are linearly representable with a known feature map, a setting known to be more general and challenging than other linear settings. Utilizing a local-access model, we propose a novel primal-dual algorithm that, after $\tilde{O}(\text{poly}(d) ε^{-3})$ queries, outputs with high probability a policy that strictly satisfies the constraints while nearly optimizing the value with respect to a reward function. Here, $d$ is the feature dimension and $ε> 0$ is a given error. The algorithm relies on a carefully crafted off-policy evaluation procedure to evaluate the policy using historical data, which informs policy updates through policy gradients and conserves samples. To our knowledge, this is the first result achieving polynomial sample complexity for CMDP in the $q_π$-realizable setting.

Yingtao Luo, Qiang Liu, Yuntian Chen et al.

Partial differential equations (PDEs) that fit scientific data can represent physical laws with explainable mechanisms for various mathematically-oriented subjects, such as physics and finance. The data-driven discovery of PDEs from scientific data thrives as a new attempt to model complex phenomena in nature, but the effectiveness of current practice is typically limited by the scarcity of data and the complexity of phenomena. Especially, the discovery of PDEs with highly nonlinear coefficients from low-quality data remains largely under-addressed. To deal with this challenge, we propose a novel physics-guided learning method, which can not only encode observation knowledge such as initial and boundary conditions but also incorporate the basic physical principles and laws to guide the model optimization. We theoretically show that our proposed method strictly reduces the coefficient estimation error of existing baselines, and is also robust against noise. Extensive experiments show that the proposed method is more robust against data noise, and can reduce the estimation error by a large margin. Moreover, all the PDEs in the experiments are correctly discovered, and for the first time we are able to discover three-dimensional PDEs with highly nonlinear coefficients.

Zhiheng Zhang, Wenbo Hu, Tian Tian et al.

Granger causality method analyzes the time series causalities without building a complex causality graph. However, the traditional Granger causality method assumes that the causalities lie between time series channels and remain constant, which cannot model the real-world time series data with dynamic causalities along the time series channels. In this paper, we present the dynamic window-level Granger causality method (DWGC) for multi-channel time series data. We build the causality model on the window-level by doing the F-test with the forecasting errors on the sliding windows. We propose the causality indexing trick in our DWGC method to reweight the original time series data. Essentially, the causality indexing is to decrease the auto-correlation and increase the cross-correlation causal effects, which improves the DWGC method. Theoretical analysis and experimental results on two synthetic and one real-world datasets show that the improved DWGC method with causality indexing better detects the window-level causalities.

Jianfei Chen, Cheng Lu, Biqi Chenli et al.

Generative flows are promising tractable models for density modeling that define probabilistic distributions with invertible transformations. However, tractability imposes architectural constraints on generative flows, making them less expressive than other types of generative models. In this work, we study a previously overlooked constraint that all the intermediate representations must have the same dimensionality with the original data due to invertibility, limiting the width of the network. We tackle this constraint by augmenting the data with some extra dimensions and jointly learning a generative flow for augmented data as well as the distribution of augmented dimensions under a variational inference framework. Our approach, VFlow, is a generalization of generative flows and therefore always performs better. Combining with existing generative flows, VFlow achieves a new state-of-the-art 2.98 bits per dimension on the CIFAR-10 dataset and is more compact than previous models to reach similar modeling quality.

Kenny Young, Tian Tian

The Arcade Learning Environment (ALE) is a popular platform for evaluating reinforcement learning agents. Much of the appeal comes from the fact that Atari games demonstrate aspects of competency we expect from an intelligent agent and are not biased toward any particular solution approach. The challenge of the ALE includes (1) the representation learning problem of extracting pertinent information from raw pixels, and (2) the behavioural learning problem of leveraging complex, delayed associations between actions and rewards. Often, the research questions we are interested in pertain more to the latter, but the representation learning problem adds significant computational expense. We introduce MinAtar, short for miniature Atari, a new set of environments that capture the general mechanics of specific Atari games while simplifying the representational complexity to focus more on the behavioural challenges. MinAtar consists of analogues of five Atari games: Seaquest, Breakout, Asterix, Freeway and Space Invaders. Each MinAtar environment provides the agent with a 10x10xn binary state representation. Each game plays out on a 10x10 grid with n channels corresponding to game-specific objects, such as ball, paddle and brick in the game Breakout. To investigate the behavioural challenges posed by MinAtar, we evaluated a smaller version of the DQN architecture as well as online actor-critic with eligibility traces. With the representation learning problem simplified, we can perform experiments with significantly less computational expense. In our experiments, we use the saved compute time to perform step-size parameter sweeps and more runs than is typical for the ALE. Experiments like this improve reproducibility, and allow us to draw more confident conclusions. We hope that MinAtar can allow researchers to thoroughly investigate behavioural challenges similar to those inherent in the ALE.

Yucen Luo, Tian Tian, Jiaxin Shi et al.

We consider the semi-supervised clustering problem where crowdsourcing provides noisy information about the pairwise comparisons on a small subset of data, i.e., whether a sample pair is in the same cluster. We propose a new approach that includes a deep generative model (DGM) to characterize low-level features of the data, and a statistical relational model for noisy pairwise annotations on its subset. The two parts share the latent variables. To make the model automatically trade-off between its complexity and fitting data, we also develop its fully Bayesian variant. The challenge of inference is addressed by fast (natural-gradient) stochastic variational inference algorithms, where we effectively combine variational message passing for the relational part and amortized learning of the DGM under a unified framework. Empirical results on synthetic and real-world datasets show that our model outperforms previous crowdsourced clustering methods.

Hanjun Dai, Hui Li, Tian Tian et al.

Deep learning on graph structures has shown exciting results in various applications. However, few attentions have been paid to the robustness of such models, in contrast to numerous research work for image or text adversarial attack and defense. In this paper, we focus on the adversarial attacks that fool the model by modifying the combinatorial structure of data. We first propose a reinforcement learning based attack method that learns the generalizable attack policy, while only requiring prediction labels from the target classifier. Also, variants of genetic algorithms and gradient methods are presented in the scenario where prediction confidence or gradients are available. We use both synthetic and real-world data to show that, a family of Graph Neural Network models are vulnerable to these attacks, in both graph-level and node-level classification tasks. We also show such attacks can be used to diagnose the learned classifiers.

Yuezhang Li, Ronghuo Zheng, Tian Tian et al.

Due to the lack of structured knowledge applied in learning distributed representation of cate- gories, existing work cannot incorporate category hierarchies into entity information. We propose a framework that embeds entities and categories into a semantic space by integrating structured knowledge and taxonomy hierarchy from large knowledge bases. The framework allows to com- pute meaningful semantic relatedness between entities and categories. Our framework can han- dle both single-word concepts and multiple-word concepts with superior performance on concept categorization and yield state of the art results on dataless hierarchical classification.

Yuezhang Li, Ronghuo Zheng, Tian Tian et al.

Due to the lack of structured knowledge applied in learning distributed representation of categories, existing work cannot incorporate category hierarchies into entity information.~We propose a framework that embeds entities and categories into a semantic space by integrating structured knowledge and taxonomy hierarchy from large knowledge bases. The framework allows to compute meaningful semantic relatedness between entities and categories.~Compared with the previous state of the art, our framework can handle both single-word concepts and multiple-word concepts with superior performance in concept categorization and semantic relatedness.

Tian Tian, Yuezhang Li

Machine comprehension plays an essential role in NLP and has been widely explored with dataset like MCTest. However, this dataset is too simple and too small for learning true reasoning abilities. \cite{hermann2015teaching} therefore release a large scale news article dataset and propose a deep LSTM reader system for machine comprehension. However, the training process is expensive. We therefore try feature-engineered approach with semantics on the new dataset to see how traditional machine learning technique and semantics can help with machine comprehension. Meanwhile, our proposed L2R reader system achieves good performance with efficiency and less training data.

Bei Chen, Jun Zhu, Nan Yang et al.

Modeling document structure is of great importance for discourse analysis and related applications. The goal of this research is to capture the document intent structure by modeling documents as a mixture of topic words and rhetorical words. While the topics are relatively unchanged through one document, the rhetorical functions of sentences usually change following certain orders in discourse. We propose GMM-LDA, a topic modeling based Bayesian unsupervised model, to analyze the document intent structure cooperated with order information. Our model is flexible that has the ability to combine the annotations and do supervised learning. Additionally, entropic regularization can be introduced to model the significant divergence between topics and intents. We perform experiments in both unsupervised and supervised settings, results show the superiority of our model over several state-of-the-art baselines.