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Machine learning methods have been used to accelerate the molecule optimization process. However, efficient search for optimized molecules satisfying several properties with scarce labeled data remains a challenge for machine learning…

Biomolecules · Quantitative Biology 2022-12-20 Xin Xia , Yansen Su , Chunhou Zheng , Xiangxiang Zeng

Generative engines (GEs) are reshaping information access by replacing ranked links with citation-grounded answers, yet current Generative Engine Optimization (GEO) methods optimize each instance in isolation, unable to accumulate or…

Artificial Intelligence · Computer Science 2026-04-22 Beining Wu , Fuyou Mao , Jiong Lin , Cheng Yang , Jiaxuan Lu , Yifu Guo , Siyu Zhang , Yifan Wu , Ying Huang , Fu Li

The Linear Ordering Problem (LOP) is a very popular NP-hard combinatorial optimization problem with many practical applications that may require the use of large instances. The Linear Ordering Library (LOLIB) gathers a set of standard…

Optimization and Control · Mathematics 2022-01-12 Lázaro Lugo , Carlos Segura , Gara Miranda

Creating impact in real-world settings requires artificial intelligence techniques to span the full pipeline from data, to predictive models, to decisions. These components are typically approached separately: a machine learning model is…

Machine Learning · Computer Science 2018-11-22 Bryan Wilder , Bistra Dilkina , Milind Tambe

Expensive multi-objective optimization problems can be found in many real-world applications, where their objective function evaluations involve expensive computations or physical experiments. It is desirable to obtain an approximate Pareto…

Neural and Evolutionary Computing · Computer Science 2022-10-18 Xi Lin , Zhiyuan Yang , Xiaoyuan Zhang , Qingfu Zhang

Deep learning models form one of the most powerful machine learning models for the extraction of important features. Most of the designs of deep neural models, i.e., the initialization of parameters, are still manually tuned. Hence,…

Machine Learning · Computer Science 2023-05-18 Mrittika Chakraborty , Wreetbhas Pal , Sanghamitra Bandyopadhyay , Ujjwal Maulik

Mixture-of-Experts (MoE) language models dramatically expand model capacity and achieve remarkable performance without increasing per-token compute. However, can MoEs surpass dense architectures under strictly equal resource constraints --…

Computation and Language · Computer Science 2026-05-19 Houyi Li , Ka Man Lo , Shijie Xuyang , Ziqi Wang , Wenzhen Zheng , Haocheng Zhang , Zhao Li , Shuigeng Zhou , Xiangyu Zhang , Daxin Jiang

Many advances that have improved the robustness and efficiency of deep reinforcement learning (RL) algorithms can, in one way or another, be understood as introducing additional objectives or constraints in the policy optimization step.…

Knowledge transfer-based evolutionary optimization has garnered significant attention, such as in multi-task evolutionary optimization (MTEO), which aims to solve complex problems by simultaneously optimizing multiple tasks. While this…

Neural and Evolutionary Computing · Computer Science 2025-10-10 Jie Zhao , Kang Hao Cheong , Yaochu Jin

Bayesian optimization (BO) is a powerful black-box optimization framework that looks to efficiently learn the global optimum of an unknown system by systematically trading-off between exploration and exploitation. However, the use of BO as…

Optimization and Control · Mathematics 2023-03-28 Dinesh Krishnamoorthy , Joel A. Paulson

The ability to customize a trained Deep Neural Network (DNN) locally using user-specific data may greatly enhance user experiences, reduce development costs, and protect user's privacy. In this work, we propose to incorporate a novel…

Computer Vision and Pattern Recognition · Computer Science 2018-11-02 Boyu Zhang , Azadeh Davoodi , Yu-Hen Hu

There are a lot of real-world black-box optimization problems that need to optimize multiple criteria simultaneously. However, in a multi-objective optimization (MOO) problem, identifying the whole Pareto front requires the prohibitive…

Machine Learning · Computer Science 2023-11-23 Ryota Ozaki , Kazuki Ishikawa , Youhei Kanzaki , Shinya Suzuki , Shion Takeno , Ichiro Takeuchi , Masayuki Karasuyama

Bayesian optimization (BO) is a popular method to optimize costly black-box functions. While traditional BO optimizes each new target task from scratch, meta-learning has emerged as a way to leverage knowledge from related tasks to optimize…

Machine Learning · Computer Science 2024-07-01 Jiarong Pan , Stefan Falkner , Felix Berkenkamp , Joaquin Vanschoren

The growing ubiquity of machine learning (ML) has led it to enter various areas of computer science, including black-box optimization (BBO). Recent research is particularly concerned with Bayesian optimization (BO). BO-based algorithms are…

Machine Learning · Computer Science 2024-01-04 Elena Raponi , Nathanael Rakotonirina Carraz , Jérémy Rapin , Carola Doerr , Olivier Teytaud

Multiobjective simulation optimization (MOSO) problems are optimization problems with multiple conflicting objectives, where evaluation of at least one of the objectives depends on a black-box numerical code or real-world experiment, which…

Optimization and Control · Mathematics 2025-01-13 Tyler H. Chang , Stefan M. Wild

Hyperparameter tuning is a critical yet computationally expensive step in training neural networks, particularly when the search space is high dimensional and nonconvex. Metaheuristic optimization algorithms are often used for this purpose…

Neural and Evolutionary Computing · Computer Science 2026-01-22 Amaras Nazarians , Sachin Kumar

Engineers learn from every design they create, building intuition that helps them quickly identify promising solutions for new problems. Topology optimization (TO) - a well-established computational method for designing structures with…

Computational Engineering, Finance, and Science · Computer Science 2025-02-05 Igor Kuszczak , Gawel Kus , Federico Bosi , Miguel A. Bessa

Collaborative learning is an important tool to train multiple clients more effectively by enabling communication among clients. Identifying helpful clients, however, presents challenging and often introduces significant overhead. In this…

Machine Learning · Computer Science 2024-09-10 Diba Hashemi , Lie He , Martin Jaggi

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

Mixture of experts method is a neural network based ensemble learning that has great ability to improve the overall classification accuracy. This method is based on the divide and conquer principle, in which the problem space is divided…

Machine Learning · Computer Science 2021-05-26 Laleh Armi , Elham Abbasi , Jamal Zarepour-Ahmadabadi
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