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Bilevel optimization recently has received tremendous attention due to its great success in solving important machine learning problems like meta learning, reinforcement learning, and hyperparameter optimization. Extending single-agent…

Optimization and Control · Mathematics 2023-06-02 Xuxing Chen , Minhui Huang , Shiqian Ma , Krishnakumar Balasubramanian

Learning to optimize is an approach that leverages training data to accelerate the solution of optimization problems. Many approaches use unrolling to parametrize the update step and learn optimal parameters. Although L2O has shown…

Optimization and Control · Mathematics 2025-07-15 Patrick Fahy , Mohammad Golbabaee , Matthias J. Ehrhardt

Fast gradient-based optimization algorithms have become increasingly essential for the computationally efficient training of machine learning models. One technique is to multiply the gradient by a preconditioner matrix to produce a step,…

Machine Learning · Computer Science 2023-09-12 Isaac Liao , Rumen R. Dangovski , Jakob N. Foerster , Marin Soljačić

Combinatorial optimization (CO) problems arise across a broad spectrum of domains, including medicine, logistics, and manufacturing. While exact solutions are often computationally infeasible, many practical applications require…

Machine Learning · Computer Science 2025-05-27 Arman Mielke , Uwe Bauknecht , Thilo Strauss , Mathias Niepert

In this paper, we develop a stochastic set-valued optimization (SVO) framework tailored for robust machine learning. In the SVO setting, each decision variable is mapped to a set of objective values, and optimality is defined via set…

Optimization and Control · Mathematics 2026-03-19 Tommaso Giovannelli , Jingfu Tan , Luis Nunes Vicente

The rapid progress in machine learning in recent years has been based on a highly productive connection to gradient-based optimization. Further progress hinges in part on a shift in focus from pattern recognition to decision-making and…

Machine Learning · Computer Science 2024-02-27 Neha S. Wadia , Yatin Dandi , Michael I. Jordan

In this paper, we propose a generalized conditional gradient method for multiobjective optimization, which can be viewed as an improved extension of the classical Frank-Wolfe (conditional gradient) method for single-objective optimization.…

Optimization and Control · Mathematics 2025-03-25 Anteneh Getachew Gebrie , Ellen Hidemi Fukuda

Low-Rank Adaptation (LoRA) is a crucial method for efficiently fine-tuning large language models (LLMs), with its effectiveness influenced by two key factors: rank selection and weight initialization. While numerous LoRA variants have been…

Machine Learning · Computer Science 2025-10-27 Haonan He , Peng Ye , Yuchen Ren , Yuan Yuan , Luyang Zhou , Shucun Ju , Lei Chen

Uncertainty quantification in PDE inverse problems is essential in many applications. Scientific machine learning and AI enable data-driven learning of model components while preserving physical structure, and provide the scalability and…

Machine Learning · Computer Science 2026-01-12 Ray Zirui Zhang , Christopher E. Miles , Xiaohui Xie , John S. Lowengrub

A key challenge in applying reinforcement learning (RL) to diffusion large language models (dLLMs) lies in the intractability of their likelihood functions, which are essential for the RL objective, necessitating corresponding approximation…

Machine Learning · Computer Science 2025-10-15 Nianyi Lin , Jiajie Zhang , Lei Hou , Juanzi Li

Structure-Based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exert gradient guidance on generative models given its…

Biomolecules · Quantitative Biology 2025-06-06 Keyue Qiu , Yuxuan Song , Jie Yu , Hongbo Ma , Ziyao Cao , Zhilong Zhang , Yushuai Wu , Mingyue Zheng , Hao Zhou , Wei-Ying Ma

Multi-Objective Alignment (MOA) aims to align LLMs' responses with multiple human preference objectives, with Direct Preference Optimization (DPO) emerging as a prominent approach. However, we find that DPO-based MOA approaches suffer from…

Machine Learning · Computer Science 2025-12-09 Moxin Li , Yuantao Zhang , Wenjie Wang , Wentao Shi , Zhuo Liu , Fuli Feng , Tat-Seng Chua

Bilevel optimization (BO) is widely applicable to many machine learning problems. Scaling BO, however, requires repeatedly computing hypergradients, which involves solving inverse Hessian-vector products (IHVPs). In practice, these…

Machine Learning · Computer Science 2026-04-01 Disen Liao , Felix Dangel , Yaoliang Yu

Overparameterization and overfitting are common concerns when designing and training deep neural networks, that are often counteracted by pruning and regularization strategies. However, these strategies remain secondary to most learning…

Machine Learning · Computer Science 2020-09-01 Malena Reiners , Kathrin Klamroth , Michael Stiglmayr

Multitask learning is a methodology to boost generalization performance and also reduce computational intensity and memory usage. However, learning multiple tasks simultaneously can be more difficult than learning a single task because it…

Machine Learning · Computer Science 2020-06-03 Sungjae Lee , Youngdoo Son

Lead optimization in drug discovery requires efficiently navigating vast chemical space through iterative cycles to enhance molecular properties while preserving structural similarity to the original lead compound. Despite recent advances,…

Machine Learning · Computer Science 2025-09-29 Ziqing Wang , Yibo Wen , William Pattie , Xiao Luo , Weimin Wu , Jerry Yao-Chieh Hu , Abhishek Pandey , Han Liu , Kaize Ding

RL-based post-training with GRPO is widely used to improve large language models on individual reasoning tasks. However, real-world deployment requires reliable performance across diverse tasks. A straightforward multi-task adaptation of…

Aligning large language models (LLMs) to desirable human values requires balancing multiple, potentially conflicting objectives such as helpfulness, truthfulness, and harmlessness, which presents a multi-objective optimisation challenge.…

Machine Learning · Computer Science 2026-04-23 Andor Vári-Kakas , Ji Won Park , Natasa Tagasovska

Multi-objective optimization problems can be found in many real-world applications, where the objectives often conflict each other and cannot be optimized by a single solution. In the past few decades, numerous methods have been proposed to…

Machine Learning · Computer Science 2024-07-24 Xi Lin , Xiaoyuan Zhang , Zhiyuan Yang , Fei Liu , Zhenkun Wang , Qingfu Zhang

In this paper, we focus on the nonconvex-nonconvex bilevel optimization problem (BLO), where both upper-level and lower-level objectives are nonconvex, with the upper-level problem potentially being nonsmooth. We develop a two-timescale…

Optimization and Control · Mathematics 2026-04-24 Nachuan Xiao , Xiaoyin Hu , Xin Liu , Kim-Chuan Toh
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