Yancheng Yuan

Yu Wang, An Zhang, Xiang Wang et al.

Learning causal structure from observational data is a fundamental challenge in machine learning. However, the majority of commonly used differentiable causal discovery methods are non-identifiable, turning this problem into a continuous optimization task prone to data biases. In many real-life situations, data is collected from different environments, in which the functional relations remain consistent across environments, while the distribution of additive noises may vary. This paper proposes Differentiable Invariant Causal Discovery (DICD), utilizing the multi-environment information based on a differentiable framework to avoid learning spurious edges and wrong causal directions. Specifically, DICD aims to discover the environment-invariant causation while removing the environment-dependent correlation. We further formulate the constraint that enforces the target structure equation model to maintain optimal across the environments. Theoretical guarantees for the identifiability of proposed DICD are provided under mild conditions with enough environments. Extensive experiments on synthetic and real-world datasets verify that DICD outperforms state-of-the-art causal discovery methods up to 36% in SHD. Our code will be open-sourced.

Maojun Sun, Ruijian Han, Binyan Jiang et al.

We introduce LArge Model Based Data Agent (LAMBDA), a novel open-source, code-free multi-agent data analysis system that leverages the power of large language models. LAMBDA is designed to address data analysis challenges in data-driven applications through innovatively designed data agents using natural language. At the core of LAMBDA are two key agent roles: the programmer and the inspector, which are engineered to work together seamlessly. Specifically, the programmer generates code based on the user's instructions and domain-specific knowledge, while the inspector debugs the code when necessary. To ensure robustness and handle adverse scenarios, LAMBDA features a user interface that allows direct user intervention. Moreover, LAMBDA can flexibly integrate external models and algorithms through our proposed Knowledge Integration Mechanism, catering to the needs of customized data analysis. LAMBDA has demonstrated strong performance on various data analysis tasks. It has the potential to enhance data analysis paradigms by seamlessly integrating human and artificial intelligence, making it more accessible, effective, and efficient for users from diverse backgrounds. The strong performance of LAMBDA in solving data analysis problems is demonstrated using real-world data examples. The code for LAMBDA is available at https://github.com/AMA-CMFAI/LAMBDA and videos of three case studies can be viewed at https://www.polyu.edu.hk/ama/cmfai/lambda.html.

Shiye Lei, Fengxiang He, Yancheng Yuan et al.

This paper discovers that the neural network with lower decision boundary (DB) variability has better generalizability. Two new notions, algorithm DB variability and $(ε, η)$-data DB variability, are proposed to measure the decision boundary variability from the algorithm and data perspectives. Extensive experiments show significant negative correlations between the decision boundary variability and the generalizability. From the theoretical view, two lower bounds based on algorithm DB variability are proposed and do not explicitly depend on the sample size. We also prove an upper bound of order $\mathcal{O}\left(\frac{1}{\sqrt{m}}+ε+η\log\frac{1}η\right)$ based on data DB variability. The bound is convenient to estimate without the requirement of labels, and does not explicitly depend on the network size which is usually prohibitively large in deep learning.

Ziwen Wang, Yancheng Yuan, Jiaming Ma et al.

In this paper, we propose a randomly projected convex clustering model for clustering a collection of $n$ high dimensional data points in $\mathbb{R}^d$ with $K$ hidden clusters. Compared to the convex clustering model for clustering original data with dimension $d$, we prove that, under some mild conditions, the perfect recovery of the cluster membership assignments of the convex clustering model, if exists, can be preserved by the randomly projected convex clustering model with embedding dimension $m = O(ε^{-2}\log(n))$, where $0 < ε< 1$ is some given parameter. We further prove that the embedding dimension can be improved to be $O(ε^{-2}\log(K))$, which is independent of the number of data points. Extensive numerical experiment results will be presented in this paper to demonstrate the robustness and superior performance of the randomly projected convex clustering model. The numerical results presented in this paper also demonstrate that the randomly projected convex clustering model can outperform the randomly projected K-means model in practice.

Zhexuan Gu, Zixun Fu, Yancheng Yuan

Feed-forward networks (FFNs) dominate the parameter count and computation of modern language models, yet existing pruning methods often struggle to convert sparsity into hardware-friendly inference efficiency gains. We introduce \textbf{PrunePath}, a budget-adaptive structured sparsification framework for FFN layers. Built on MoEfication, PrunePath replaces independent expert-wise thresholding with a softmax-normalized routing distribution and activates important experts under a cumulative-mass threshold. This formulation imposes a token-level probability budget, enabling adaptive expert counts and a direct inference-time sparsity knob from a single checkpoint. Across NLU, NLG, and instruction-tuning evaluations, PrunePath achieves a favorable sparsity--performance trade-off compared with existing static pruning and MoEfication-based methods. We further implement Triton kernels for KV-cache decoding to translate the resulting structured sparsity into practical memory savings and measurable decoding-speed improvements. These results demonstrate the superior performance of PrunePath for building highly sparse, deployment-friendly large language models.

Keqin Peng, Yuanxin Ouyang, Xuebo Liu et al.

Reinforcement Learning with Verifiable Rewards (RLVR) can elicit strong multi-step reasoning, yet it often encourages overly verbose traces. Moreover, naive length penalties in group-relative optimization can severely hurt accuracy. We attribute this failure to two structural issues: (i) Dilution of Length Baseline, where incorrect responses (with zero length reward) depress the group baseline and over-penalize correct solutions; and (ii) Difficulty-Penalty Mismatch, where a static penalty cannot adapt to problem difficulty, suppressing necessary reasoning on hard instances while leaving redundancy on easy ones. We propose Dynamic Decoupled Conditional Advantage (DDCA) to decouple efficiency optimization from correctness. DDCA computes length advantages conditionally within the correct-response cluster to eliminate baseline dilution, and dynamically scales the penalty strength using the group pass rate as a proxy for difficulty. Experiments on GSM8K, MATH500, AMC23, and AIME25 show that DDCA consistently improves the efficiency--accuracy trade-off relative to adaptive baselines, reducing generated tokens by approximately 60% on simpler tasks (e.g., GSM8K) versus over 20% on harder benchmarks (e.g., AIME25), thereby maintaining or improving accuracy. Code is available at https://github.com/alphadl/DDCA.

Chen-Lu Ding, Jiancan Wu, Wei Lin et al.

We introduce a novel self-supervised deep clustering approach tailored for unstructured data without requiring prior knowledge of the number of clusters, termed Adaptive Self-supervised Robust Clustering (ASRC). In particular, ASRC adaptively learns the graph structure and edge weights to capture both local and global structural information. The obtained graph enables us to learn clustering-friendly feature representations by an enhanced graph auto-encoder with contrastive learning technique. It further leverages the clustering results adaptively obtained by robust continuous clustering (RCC) to generate prototypes for negative sampling, which can further contribute to promoting consistency among positive pairs and enlarging the gap between positive and negative samples. ASRC obtains the final clustering results by applying RCC to the learned feature representations with their consistent graph structure and edge weights. Extensive experiments conducted on seven benchmark datasets demonstrate the efficacy of ASRC, demonstrating its superior performance over other popular clustering models. Notably, ASRC even outperforms methods that rely on prior knowledge of the number of clusters, highlighting its effectiveness in addressing the challenges of clustering unstructured data.

Maojun Sun, Yifei Xie, Yue Wu et al.

Recent LLM-based data agents aim to automate data science tasks ranging from data analysis to deep learning. However, the open-ended nature of real-world data science problems, which often span multiple taxonomies and lack standard answers, poses a significant challenge for evaluation. To address this, we introduce DSAEval, a benchmark comprising 641 real-world data science problems grounded in 285 diverse datasets, covering both structured and unstructured data (e.g., vision and text). DSAEval incorporates three distinctive features: (1) Multimodal Environment Perception, which enables agents to interpret observations from multiple modalities including text and vision; (2) Multi-Query Interactions, which mirror the iterative and cumulative nature of real-world data science projects; and (3) Multi-Dimensional Evaluation, which provides a holistic assessment across reasoning, code, and results. We systematically evaluate 11 advanced agentic LLMs using DSAEval. Our results show that Claude-Sonnet-4.5 achieves the strongest overall performance, GPT-5.2 is the most efficient, and MiMo-V2-Flash is the most cost-effective. We further demonstrate that multimodal perception consistently improves performance on vision-related tasks, with gains ranging from 2.04% to 11.30%. Overall, while current data science agents perform well on structured data and routine data anlysis workflows, substantial challenges remain in unstructured domains. Finally, we offer critical insights and outline future research directions to advance the development of data science agents.

Hongfei Wu, Ruijian Han, Yancheng Yuan

Imbalanced classification remains a pervasive challenge in machine learning, particularly when minority samples are too scarce to provide a robust discriminative boundary. In such extreme scenarios, conventional models often suffer from unstable decision boundaries and a lack of reliable error control. To bridge the gap between generative modeling and discriminative classification, we propose a two-stage framework \textbf{VAE-Inf} that integrates deep representation learning with statistically interpretable hypothesis testing. In the first stage, we adopt a one-class modeling perspective by training a variational autoencoder (VAE) exclusively on majority-class data to capture the underlying reference distribution. The resulting latent posteriors are aggregated via a Wasserstein barycenter to construct a global Gaussian reference model, providing a geometrically principled baseline for the majority class. In the second stage, we transform this generative foundation into a discriminative classifier by fine-tuning the encoder with limited minority samples. This is achieved through a novel distribution-aware loss that enforces probabilistic separation between classes based on variance-normalized projection statistics. For inference, we introduce a projection-based score that admits a natural hypothesis testing interpretation, allowing for a distribution-free calibration procedure. This approach yields exact finite-sample control of the Type-I error (false positive rate) without relying on restrictive parametric assumptions. Extensive experiments on diverse real-world benchmarks demonstrate that our framework achieves competitive performance against other approaches. The codes are available upon request.

Chenlu Ding, Jiancan Wu, Yanchen Luo et al.

Large language models (LLMs) often fail to reason under temporal cutoffs: when prompted to answer from the standpoint of an earlier time, they exploit knowledge that became available only later. We study this failure through the lens of ex-ante reasoning, where a model must rely exclusively on information knowable before a cutoff. Through a systematic analysis of prompt-level interventions, we find that temporal leakage is highly sensitive to cutoff formulation and instruction placement: explicit cutoff statements outperform implicit historical framings, and prefix constraints reduce leakage more effectively than suffix constraints. These findings indicate that prompting can steer models into a temporal frame, but does not endow them with the ability to verify whether a response is temporally admissible. We further argue that supervised fine-tuning is insufficient, since ex-ante correctness is not an intrinsic property of an answer, but a relation between the answer and the cutoff. To address this gap, we propose TCFT, a Temporal Critique Fine-Tuning framework that trains models to acquire cutoff-aware temporal verification. Given a query, a cutoff, and a candidate response, TCFT teaches the model to identify post-cutoff leakage, explain temporal boundary violations, and judge temporal admissibility. Experiments with Qwen2.5-7B-Instruct and Qwen2.5-14B-Instruct show that TCFT consistently outperforms prompting and SFT baselines, reducing average leakage by 41.89 and 37.79 percentage points, respectively.

Maojun Sun, Yue Wu, Yifei Xie et al.

Large Language Model (LLM) agents can automate data-science workflows, but many rigorous statistical methods implemented in R remain underused because LLMs struggle with statistical knowledge and tool retrieval. Existing retrieval-augmented approaches focus on function-level semantics and ignore data distribution, producing suboptimal matches. We propose DARE (Distribution-Aware Retrieval Embedding), a lightweight, plug-and-play retrieval model that incorporates data distribution information into function representations for R package retrieval. Our main contributions are: (i) RPKB, a curated R Package Knowledge Base derived from 8,191 high-quality CRAN packages; (ii) DARE, an embedding model that fuses distributional features with function metadata to improve retrieval relevance; and (iii) RCodingAgent, an R-oriented LLM agent for reliable R code generation and a suite of statistical analysis tasks for systematically evaluating LLM agents in realistic analytical scenarios. Empirically, DARE achieves an NDCG at 10 of 93.47%, outperforming state-of-the-art open-source embedding models by up to 17% on package retrieval while using substantially fewer parameters. Integrating DARE into RCodingAgent yields significant gains on downstream analysis tasks. This work helps narrow the gap between LLM automation and the mature R statistical ecosystem.

Keqin Peng, Liang Ding, Yuanxin Ouyang et al.

Large language models (LLMs) excel at a range of tasks through in-context learning (ICL), where only a few task examples guide their predictions. However, prior research highlights that LLMs often overlook input-label mapping information in ICL, relying more on their pre-trained knowledge. To address this issue, we introduce In-Context Contrastive Decoding (ICCD), a novel method that emphasizes input-label mapping by contrasting the output distributions between positive and negative in-context examples. Experiments on 7 natural language understanding (NLU) tasks show that our ICCD method brings consistent and significant improvement (up to +1.8 improvement on average) upon 6 different scales of LLMs without requiring additional training. Our approach is versatile, enhancing performance with various demonstration selection methods, demonstrating its broad applicability and effectiveness. The code and scripts are released at https://github.com/Romainpkq/CD_ICL.

Zonglin Yang, Zhexuan Gu, Yancheng Yuan

Training a deep neural network with the outputs of selected layers satisfying linear constraints is required in many contemporary data-driven applications. While this can be achieved by incorporating projection layers into the neural network, its end-to-end training remains challenging due to the lack of rigorous theory and efficient algorithms for backpropagation. A key difficulty in developing the theory and efficient algorithms for backpropagation arose from the nonsmoothness of the solution mapping of the projection layer. To address this bottleneck, we introduce an efficiently computable HS-Jacobian to the projection layer. Importantly, we prove that the HS-Jacobian is a conservative mapping for the projection operator onto the polyhedral set, enabling its seamless integration into the nonsmooth automatic differentiation framework for backpropagation. Therefore, many efficient algorithms, such as Adam, can be applied for end-to-end training of deep neural networks with linear constraints. Particularly, we establish convergence guarantees of the HS-Jacobian based Adam algorithm for training linearly constrained deep neural networks. Extensive experiment results on several important applications, including finance, computer vision, and network architecture design, demonstrate the superior performance of our method compared to other existing popular methods.

Xiang Wang, Tinglin Huang, Dingxian Wang et al.

Knowledge graph (KG) plays an increasingly important role in recommender systems. A recent technical trend is to develop end-to-end models founded on graph neural networks (GNNs). However, existing GNN-based models are coarse-grained in relational modeling, failing to (1) identify user-item relation at a fine-grained level of intents, and (2) exploit relation dependencies to preserve the semantics of long-range connectivity. In this study, we explore intents behind a user-item interaction by using auxiliary item knowledge, and propose a new model, Knowledge Graph-based Intent Network (KGIN). Technically, we model each intent as an attentive combination of KG relations, encouraging the independence of different intents for better model capability and interpretability. Furthermore, we devise a new information aggregation scheme for GNN, which recursively integrates the relation sequences of long-range connectivity (i.e., relational paths). This scheme allows us to distill useful information about user intents and encode them into the representations of users and items. Experimental results on three benchmark datasets show that, KGIN achieves significant improvements over the state-of-the-art methods like KGAT, KGNN-LS, and CKAN. Further analyses show that KGIN offers interpretable explanations for predictions by identifying influential intents and relational paths. The implementations are available at https://github.com/huangtinglin/Knowledge_Graph_based_Intent_Network.

Keqin Peng, Liang Ding, Yancheng Yuan et al.

Large language models (LLMs) have shown an impressive ability to perform a wide range of tasks using in-context learning (ICL), where a few examples are used to describe a task to the model. However, the performance of ICL varies significantly with the choice of demonstrations, and it is still unclear why this happens or what factors will influence its choice. In this work, we first revisit the factors contributing to this variance from both data and model aspects, and find that the choice of demonstration is both data- and model-dependent. We further proposed a data- and model-dependent demonstration selection method, \textbf{TopK + ConE}, based on the assumption that \textit{the performance of a demonstration positively correlates with its contribution to the model's understanding of the test samples}, resulting in a simple and effective recipe for ICL. Empirically, our method yields consistent improvements in both language understanding and generation tasks with different model scales. Further analyses confirm that, besides the generality and stability under different circumstances, our method provides a unified explanation for the effectiveness of previous methods. Code will be released.

Maojun Sun, Ruijian Han, Binyan Jiang et al.

In recent years, data science agents powered by Large Language Models (LLMs), known as "data agents," have shown significant potential to transform the traditional data analysis paradigm. This survey provides an overview of the evolution, capabilities, and applications of LLM-based data agents, highlighting their role in simplifying complex data tasks and lowering the entry barrier for users without related expertise. We explore current trends in the design of LLM-based frameworks, detailing essential features such as planning, reasoning, reflection, multi-agent collaboration, user interface, knowledge integration, and system design, which enable agents to address data-centric problems with minimal human intervention. Furthermore, we analyze several case studies to demonstrate the practical applications of various data agents in real-world scenarios. Finally, we identify key challenges and propose future research directions to advance the development of data agents into intelligent statistical analysis software.

Chenlu Ding, Jiancan Wu, Yancheng Yuan et al.

The advent of Large Language Models (LLMs) has revolutionized natural language processing, enabling advanced understanding and reasoning capabilities across a variety of tasks. Fine-tuning these models for specific domains, particularly through Parameter-Efficient Fine-Tuning (PEFT) strategies like LoRA, has become a prevalent practice due to its efficiency. However, this raises significant privacy and security concerns, as models may inadvertently retain and disseminate sensitive or undesirable information. To address these issues, we introduce a novel instance-wise unlearning framework, LLMEraser, which systematically categorizes unlearning tasks and applies precise parameter adjustments using influence functions. Unlike traditional unlearning techniques that are often limited in scope and require extensive retraining, LLMEraser is designed to handle a broad spectrum of unlearning tasks without compromising model performance. Extensive experiments on benchmark datasets demonstrate that LLMEraser excels in efficiently managing various unlearning scenarios while maintaining the overall integrity and efficacy of the models.

Yuni Lai, Bailin Pan, Kaihuang Chen et al.

We investigate certified robustness for GNNs under graph injection attacks. Existing research only provides sample-wise certificates by verifying each node independently, leading to very limited certifying performance. In this paper, we present the first collective certificate, which certifies a set of target nodes simultaneously. To achieve it, we formulate the problem as a binary integer quadratic constrained linear programming (BQCLP). We further develop a customized linearization technique that allows us to relax the BQCLP into linear programming (LP) that can be efficiently solved. Through comprehensive experiments, we demonstrate that our collective certification scheme significantly improves certification performance with minimal computational overhead. For instance, by solving the LP within 1 minute on the Citeseer dataset, we achieve a significant increase in the certified ratio from 0.0% to 81.2% when the injected node number is 5% of the graph size. Our step marks a crucial step towards making provable defense more practical.

Jun Xiang, Yudong Guo, Leipeng Hu et al.

Building realistic and animatable avatars still requires minutes of multi-view or monocular self-rotating videos, and most methods lack precise control over gestures and expressions. To push this boundary, we address the challenge of constructing a whole-body talking avatar from a single image. We propose a novel pipeline that tackles two critical issues: 1) complex dynamic modeling and 2) generalization to novel gestures and expressions. To achieve seamless generalization, we leverage recent pose-guided image-to-video diffusion models to generate imperfect video frames as pseudo-labels. To overcome the dynamic modeling challenge posed by inconsistent and noisy pseudo-videos, we introduce a tightly coupled 3DGS-mesh hybrid avatar representation and apply several key regularizations to mitigate inconsistencies caused by imperfect labels. Extensive experiments on diverse subjects demonstrate that our method enables the creation of a photorealistic, precisely animatable, and expressive whole-body talking avatar from just a single image.

Xingqiao Li, Jindong Gu, Zhiyong Wang et al.

Predicting in-hospital mortality for intensive care unit (ICU) patients is key to final clinical outcomes. AI has shown advantaged accuracy but suffers from the lack of explainability. To address this issue, this paper proposes an eXplainable Multimodal Mortality Predictor (X-MMP) approaching an efficient, explainable AI solution for predicting in-hospital mortality via multimodal ICU data. We employ multimodal learning in our framework, which can receive heterogeneous inputs from clinical data and make decisions. Furthermore, we introduce an explainable method, namely Layer-Wise Propagation to Transformer, as a proper extension of the LRP method to Transformers, producing explanations over multimodal inputs and revealing the salient features attributed to prediction. Moreover, the contribution of each modality to clinical outcomes can be visualized, assisting clinicians in understanding the reasoning behind decision-making. We construct a multimodal dataset based on MIMIC-III and MIMIC-III Waveform Database Matched Subset. Comprehensive experiments on benchmark datasets demonstrate that our proposed framework can achieve reasonable interpretation with competitive prediction accuracy. In particular, our framework can be easily transferred to other clinical tasks, which facilitates the discovery of crucial factors in healthcare research.

Zonglin Yang, Zhexuan Gu, Houduo Qi et al.

Reinforcement learning from human feedback (RLHF) is an essential technique for ensuring that large language models (LLMs) are aligned with human values and preferences during the post-training phase. As an effective RLHF approach, group relative policy optimization (GRPO) has demonstrated success in many LLM-based applications. However, efficient GRPO-based RLHF training remains a challenge. Recent studies reveal that a higher reward variance of the initial policy model leads to faster RLHF training. Inspired by this finding, we propose a practical reward adjustment model to accelerate RLHF training by provably increasing the reward variance and preserving the relative preferences and reward expectation. Our reward adjustment method inherently poses a nonconvex optimization problem, which is NP-hard to solve in general. To overcome the computational challenges, we design a novel $O(n \log n)$ algorithm to find a global solution of the nonconvex reward adjustment model by explicitly characterizing the extreme points of the feasible set. As an important application, we naturally integrate this reward adjustment model into the GRPO algorithm, leading to a more efficient GRPO with reward variance increase (GRPOVI) algorithm for RLHF training. As an interesting byproduct, we provide an indirect explanation for the empirical effectiveness of GRPO with rule-based reward for RLHF training, as demonstrated in DeepSeek-R1. Experiment results demonstrate that the GRPOVI algorithm can significantly improve the RLHF training efficiency compared to the original GRPO algorithm.

Chenlu Ding, Jiancan Wu, Yancheng Yuan et al.

In online advertising under the cost-per-conversion (CPA) model, accurate conversion rate (CVR) prediction is crucial. A major challenge is delayed feedback, where conversions may occur long after user interactions, leading to incomplete recent data and biased model training. Existing solutions partially mitigate this issue but often rely on auxiliary models, making them computationally inefficient and less adaptive to user interest shifts. We propose IF-DFM, an \underline{I}nfluence \underline{F}unction-empowered for \underline{D}elayed \underline{F}eedback \underline{M}odeling which estimates the impact of newly arrived and delayed conversions on model parameters, enabling efficient updates without full retraining. By reformulating the inverse Hessian-vector product as an optimization problem, IF-DFM achieves a favorable trade-off between scalability and effectiveness. Experiments on benchmark datasets show that IF-DFM outperforms prior methods in both accuracy and adaptability.

Dian Jin, Yancheng Yuan, Xiaoming Tao

End-to-end prediction of high-order crystal tensor properties from atomic structures remains challenging: while spherical-harmonic equivariant models are expressive, their Clebsch-Gordan tensor products incur substantial compute and memory costs for higher-order targets. We propose the Cartesian Environment Interaction Tensor Network (CEITNet), an approach that constructs a multi-channel Cartesian local environment tensor for each atom and performs flexible many-body mixing via a learnable channel-space interaction. By performing learning in channel space and using Cartesian tensor bases to assemble equivariant outputs, CEITNet enables efficient construction of high-order tensor. Across benchmark datasets for order-2 dielectric, order-3 piezoelectric, and order-4 elastic tensor prediction, CEITNet surpasses prior high-order prediction methods on key accuracy criteria while offering high computational efficiency.

Dian Jin, Yancheng Yuan, Xiaoming Tao

Pretrained equivariant graph neural networks based on spherical harmonics offer efficient and accurate alternatives to computationally expensive ab-initio methods, yet adapting them to new tasks and chemical environments still requires fine-tuning. Conventional parameter-efficient fine-tuning (PEFT) techniques, such as Adapters and LoRA, typically break symmetry, making them incompatible with those equivariant architectures. ELoRA, recently proposed, is the first equivariant PEFT method. It achieves improved parameter efficiency and performance on many benchmarks. However, the relatively high degrees of freedom it retains within each tensor order can still perturb pretrained feature distributions and ultimately degrade performance. To address this, we present Magnitude-Modulated Equivariant Adapter (MMEA), a novel equivariant fine-tuning method which employs lightweight scalar gating to modulate feature magnitudes on a per-order and per-multiplicity basis. We demonstrate that MMEA preserves strict equivariance and, across multiple benchmarks, consistently improves energy and force predictions to state-of-the-art levels while training fewer parameters than competing approaches. These results suggest that, in many practical scenarios, modulating channel magnitudes is sufficient to adapt equivariant models to new chemical environments without breaking symmetry, pointing toward a new paradigm for equivariant PEFT design.

Chenlu Ding, Jiancan Wu, Leheng Sheng et al.

Multimodal large language models (MLLMs) have demonstrated remarkable capabilities across vision-language tasks, yet their large-scale deployment raises pressing concerns about memorized private data, outdated knowledge, and harmful content. Existing unlearning approaches for MLLMs typically adapt training-based strategies such as gradient ascent or preference optimization, but these methods are computationally expensive, irreversible, and often distort retained knowledge. In this work, we propose MLLMEraser, an input-aware, training-free framework for test-time unlearning. Our approach leverages activation steering to enable dynamic knowledge erasure without parameter updates. Specifically, we construct a multimodal erasure direction by contrasting adversarially perturbed, knowledge-recall image-text pairs with knowledge-erasure counterparts, capturing both textual and visual discrepancies. To prevent unnecessary interference, we further design an input-aware steering mechanism that adaptively determines when and how the erasure direction should be applied, preserving utility on retained knowledge while enforcing forgetting on designated content. Experiments on LLaVA-1.5 and Qwen-2.5-VL demonstrate that MLLMEraser consistently outperforms state-of-the-art MLLM unlearning baselines, achieving stronger forgetting performance with lower computational cost and minimal utility degradation.

Meixia Lin, Defeng Sun, Kim-Chuan Toh et al.

The exclusive lasso (also known as elitist lasso) regularization has become popular recently due to its superior performance on group sparsity. Compared to the group lasso regularization which enforces the competition on variables among different groups, the exclusive lasso regularization also enforces the competition within each group. In this paper, we propose a highly efficient dual Newton based preconditioned proximal point algorithm (PPDNA) to solve machine learning models involving the exclusive lasso regularizer. As an important ingredient, we provide a rigorous proof for deriving the closed-form solution to the proximal mapping of the weighted exclusive lasso regularizer. In addition, we derive the corresponding HS-Jacobian to the proximal mapping and analyze its structure --- which plays an essential role in the efficient computation of the PPA subproblem via applying a semismooth Newton method on its dual. Various numerical experiments in this paper demonstrate the superior performance of the proposed PPDNA against other state-of-the-art numerical algorithms.

Defeng Sun, Kim-Chuan Toh, Yancheng Yuan

Clustering is a fundamental problem in unsupervised learning. Popular methods like K-means, may suffer from poor performance as they are prone to get stuck in its local minima. Recently, the sum-of-norms (SON) model (also known as the clustering path) has been proposed in Pelckmans et al. (2005), Lindsten et al. (2011) and Hocking et al. (2011). The perfect recovery properties of the convex clustering model with uniformly weighted all pairwise-differences regularization have been proved by Zhu et al. (2014) and Panahi et al. (2017). However, no theoretical guarantee has been established for the general weighted convex clustering model, where better empirical results have been observed. In the numerical optimization aspect, although algorithms like the alternating direction method of multipliers (ADMM) and the alternating minimization algorithm (AMA) have been proposed to solve the convex clustering model (Chi and Lange, 2015), it still remains very challenging to solve large-scale problems. In this paper, we establish sufficient conditions for the perfect recovery guarantee of the general weighted convex clustering model, which include and improve existing theoretical results as special cases. In addition, we develop a semismooth Newton based augmented Lagrangian method for solving large-scale convex clustering problems. Extensive numerical experiments on both simulated and real data demonstrate that our algorithm is highly efficient and robust for solving large-scale problems. Moreover, the numerical results also show the superior performance and scalability of our algorithm comparing to the existing first-order methods. In particular, our algorithm is able to solve a convex clustering problem with 200,000 points in $\mathbb{R}^3$ in about 6 minutes.

Yancheng Yuan, Defeng Sun, Kim-Chuan Toh

Clustering may be the most fundamental problem in unsupervised learning which is still active in machine learning research because its importance in many applications. Popular methods like K-means, may suffer from instability as they are prone to get stuck in its local minima. Recently, the sum-of-norms (SON) model (also known as clustering path), which is a convex relaxation of hierarchical clustering model, has been proposed in [7] and [5] Although numerical algorithms like ADMM and AMA are proposed to solve convex clustering model [2], it is known to be very challenging to solve large-scale problems. In this paper, we propose a semi-smooth Newton based augmented Lagrangian method for large-scale convex clustering problems. Extensive numerical experiments on both simulated and real data demonstrate that our algorithm is highly efficient and robust for solving large-scale problems. Moreover, the numerical results also show the superior performance and scalability of our algorithm compared to existing first-order methods.