Yunhao Gou, Hansi Yang, Zhili Liu, Kai Chen, Yihan Zeng, Lanqing Hong, Zhenguo Li, Qun Liu, Bo Han, James Kwok, Yu Zhang. Proceedings of the 2025 Conference on Empirical Methods in Natural Language Processing. 2025.

In finite-sum optimization problems, the sample orders for parameter updates can significantly influence the convergence rate of optimization algorithms. While numerous sample ordering techniques have been proposed in the context of single-objective optimization, the problem of sample ordering in finite-sum multi-objective optimization has not been thoroughly explored. To address this gap, we propose a sample ordering method called JoGBa, which finds the sample orders for multiple objectives by jointly performing online vector balancing on the gradients of all objectives. Our theoretical analysis demonstrates that this approach outperforms the standard baseline of random ordering and accelerates the convergence rate for the MGDA algorithm. Empirical evaluation across various datasets with different multi-objective optimization algorithms further demonstrates that JoGBa can achieve faster convergence and superior final performance than other data ordering strategies.

Despite their wide application across various fields, current molecular property prediction models struggle with the challenge of activity cliff, which refers to the situation where molecules with similar chemical structures display remarkable different properties. This phenomenon hinders existing models' ability to learn distinctive representations for molecules with similar chemical structures, and results in inaccurate predictions on molecules with activity cliff. To address this limitation, we first present empirical evidence demonstrating the ineffectiveness of standard training pipelines on molecules with activity cliff. We propose a novel approach that reformulates molecular property prediction as a node classification problem, introducing two innovative tasks at both the node and edge levels to improve learning outcomes for these challenging molecules with activity cliff. Our method is versatile, allowing seamless integration with a variety of base models, whether pre-trained or randomly initialized. Extensive evaluation across different molecular property prediction datasets validate the effectiveness of our approach.

Large Language Models (LLMs) have demonstrated remarkable capabilities across various tasks but require substantial computational resources, limiting their deployment in resource-constrained environments. While one-shot pruning methods can reduce model size without expensive retraining, they typically optimize for single objectives, ignoring LLMs' multi-faceted applications. We introduce Multi-Objective One-Shot Pruning (MOSP), which formulates LLM pruning as a multi-objective optimization problem. MOSP efficiently generates a Pareto set of pruned models representing different capability trade-offs, allowing users to select solutions aligned with their preferences. The proposed approach identifies share core support while enabling specialized support. Experiments across various LLMs and sparsity levels demonstrate MOSP's superior performance in navigating multi-objective trade-offs compared to baseline methods.

Sample selection approaches are popular in robust learning from noisy labels. However, how to control the selection process properly so that deep networks can benefit from the memorization effect is a hard problem. In this paper, motivated by the success of automated machine learning (AutoML), we propose to control the selection process by bi-level optimization. Specifically, we parameterize the selection process by exploiting the general patterns of the memorization effect in the upper-level, and then update these parameters using predicting accuracy obtained from model training in the lower-level. We further introduce semi-supervised learning algorithms to utiilize noisy-labeled data as unlabeled data. To solve the bi-level optimization problem efficiently, we consider more information from the validation curvature by the Newton method and cubic regularization method. We provide convergence analysis for both optimization methods. Results show that while both methods can converge to an (approximately) stationary point, the cubic regularization method can find better local optimal than the Newton method with less time. Experiments on both benchmark and real-world data sets demonstrate that the proposed searching method can lead to significant improvements upon existing methods. Compared with existing AutoML approaches, our method is much more efficient on finding a good selection schedule.

Node classification on graphs is an important research problem with many applications. Real-world graph data sets may not be balanced and accurate as assumed by most existing works. A challenging setting is positive-unlabeled (PU) node classification, where labeled nodes are restricted to positive nodes. It has diverse applications, e.g., pandemic prediction or network anomaly detection. Existing works on PU node classification overlook information in the graph structure, which can be critical. In this paper, we propose to better utilize graph structure for PU node classification. We first propose a distance-aware PU loss that uses homophily in graphs to introduce more accurate supervision. We also propose a regularizer to align the model with graph structure. Theoretical analysis shows that minimizing the proposed loss also leads to minimizing the expected loss with both positive and negative labels. Extensive empirical evaluation on diverse graph data sets demonstrates its superior performance over existing state-of-the-art methods.

Most existing vision-language pre-training (VLP) approaches adopt cross-modal masked language modeling (CMLM) to learn vision-language associations. However, we find that CMLM is insufficient for this purpose according to our observations: (1) Modality bias: a considerable amount of masked tokens in CMLM can be recovered with only the language information, ignoring the visual inputs. (2) Underutilization of the unmasked tokens: CMLM primarily focuses on the masked token but it cannot simultaneously leverage other tokens to learn vision-language associations. To handle those limitations, we propose EPIC (lEveraging Per Image-Token Consistency for vision-language pre-training). In EPIC, for each image-sentence pair, we mask tokens that are salient to the image (i.e., Saliency-based Masking Strategy) and replace them with alternatives sampled from a language model (i.e., Inconsistent Token Generation Procedure), and then the model is required to determine for each token in the sentence whether it is consistent with the image (i.e., Image-Token Consistency Task). The proposed EPIC method is easily combined with pre-training methods. Extensive experiments show that the combination of the EPIC method and state-of-the-art pre-training approaches, including ViLT, ALBEF, METER, and X-VLM, leads to significant improvements on downstream tasks. Our coude is released at https://github.com/gyhdog99/epic

As hyper-parameters are ubiquitous and can significantly affect the model performance, hyper-parameter optimization is extremely important in machine learning. In this paper, we consider a sub-class of hyper-parameter optimization problems, where the hyper-gradients are not available. Such problems frequently appear when the performance metric is non-differentiable or the hyper-parameter is not continuous. However, existing algorithms, like Bayesian optimization and reinforcement learning, often get trapped in local optimals with poor performance. To address the above limitations, we propose to use cubic regularization to accelerate convergence and avoid saddle points. First, we adopt stochastic relaxation, which allows obtaining gradient and Hessian information without hyper-gradients. Then, we exploit the rich curvature information by cubic regularization. Theoretically, we prove that the proposed method can converge to approximate second-order stationary points, and the convergence is also guaranteed when the lower-level problem is inexactly solved. Experiments on synthetic and real-world data demonstrate the effectiveness of our proposed method.

Meta-learning tries to learn meta-knowledge from a large number of tasks. However, the stochastic meta-gradient can have large variance due to data sampling (from each task) and task sampling (from the whole task distribution), leading to slow convergence. In this paper, we propose a novel approach that integrates variance reduction with first-order meta-learning algorithms such as Reptile. It retains the bilevel formulation which better captures the structure of meta-learning, but does not require storing the vast number of task-specific parameters in general bilevel variance reduction methods. Theoretical results show that it has fast convergence rate due to variance reduction. Experiments on benchmark few-shot classification data sets demonstrate its effectiveness over state-of-the-art meta-learning algorithms with and without variance reduction.

In real-world applications, it is important for machine learning algorithms to be robust against data outliers or corruptions. In this paper, we focus on improving the robustness of a large class of learning algorithms that are formulated as low-rank semi-definite programming (SDP) problems. Traditional formulations use the square loss, which is notorious for being sensitive to outliers. We propose to replace this with more robust noise models, including the$\ell _1$-loss and other nonconvex losses. However, the resultant optimization problem becomes difficult as the objective is no longer convex or smooth. To alleviate this problem, we design an efficient algorithm based on majorization-minimization. The crux is on constructing a good optimization surrogate, and we show that this surrogate can be efficiently obtained by the alternating direction method of multipliers (ADMM). By properly monitoring ADMM's convergence, the proposed algorithm is empirically efficient and also theoretically guaranteed to converge to a critical point. Extensive experiments are performed on four machine learning applications using both synthetic and real-world data sets. Results show that the proposed algorithm is not only fast but also has better performance than the state-of-the-arts.

Sample selection approaches are popular in robust learning from noisy labels. However, how to properly control the selection process so that deep networks can benefit from the memorization effect is a hard problem. In this paper, motivated by the success of automated machine learning (AutoML), we model this issue as a function approximation problem. Specifically, we design a domain-specific search space based on general patterns of the memorization effect and propose a novel Newton algorithm to solve the bi-level optimization problem efficiently. We further provide a theoretical analysis of the algorithm, which ensures a good approximation to critical points. Experiments are performed on both benchmark and real-world data sets. Results demonstrate that the proposed method is much better than the state-of-the-art noisy-label-learning approaches, and also much more efficient than existing AutoML algorithms.