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Modeling the relationship between chemical structure and molecular activity is a key goal in drug development. Many benchmark tasks have been proposed for molecular property prediction, but these tasks are generally aimed at specific,…

Quantitative Methods · Quantitative Biology 2020-10-05 Samuel G. Finlayson , Matthew B. A. McDermott , Alex V. Pickering , Scott L. Lipnick , Isaac S. Kohane

In this work we are interested in stochastic particle methods for multi-objective optimization. The problem is formulated using parametrized, single-objective sub-problems which are solved simultaneously. To this end a consensus based…

Optimization and Control · Mathematics 2022-08-03 Giacomo Borghi , Michael Herty , Lorenzo Pareschi

We investigate a class of chance-constrained combinatorial optimization problems. Given a pre-specified risk level $\epsilon \in [0,1]$, the chance-constrained program aims to find the minimum cost selection of a vector of binary decisions…

Optimization and Control · Mathematics 2020-06-02 Hao-Hsiang Wu , Simge Kucukyavuz

Constraint inference is widely considered essential to align reinforcement learning agents with safety boundaries and operational guidelines by observing expert demonstrations. However, existing approaches typically assume homogeneous…

Artificial Intelligence · Computer Science 2026-05-11 Syed Ihtesham Hussain Shah , Floris den Hengst , Aneta Lisowska , Annette ten Teije

Automated Algorithm Selection (AAS) is a popular meta-algorithmic approach and has demonstrated to work well for single-objective optimisation in combination with exploratory landscape features (ELA), i.e., (numerical) descriptive features…

Neural and Evolutionary Computing · Computer Science 2026-02-03 Oliver Preuß , Jeroen Rook , Jakob Bossek , Heike Trautmann

In dealing with constrained multi-objective optimization problems (CMOPs), a key issue of multi-objective evolutionary algorithms (MOEAs) is to balance the convergence and diversity of working populations.

Neural and Evolutionary Computing · Computer Science 2019-06-04 Zhun Fan , Zhaojun Wang , Wenji Li , Yutong Yuan , Yugen You , Zhi Yang , Fuzan Sun , Jie Ruan , Zhaocheng Li

Optimisation problems often have multiple conflicting objectives that can be computationally and/or financially expensive. Mono-surrogate Bayesian optimisation (BO) is a popular model-based approach for optimising such black-box functions.…

Machine Learning · Computer Science 2022-08-11 George De Ath , Tinkle Chugh , Alma A. M. Rahat

The evolution of gene regulatory networks in variable environments poses Multi-objective Optimization Problem (MOP), where the expression levels of genes must be tuned to meet the demands of each environment. When formalized in the context…

Optimization and Control · Mathematics 2018-04-23 Philippe Nghe , Bela M. Mulder , Sander J. Tans

Molecular property optimization (MPO) problems are inherently challenging since they are formulated over discrete, unstructured spaces and the labeling process involves expensive simulations or experiments, which fundamentally limits the…

Biomolecules · Quantitative Biology 2024-01-04 Farshud Sorourifar , Thomas Banker , Joel A. Paulson

Multi-objective optimization aims to solve problems with competing objectives. Evaluating such problems is often slow or expensive, limiting the budget of evaluations. In many applications, historical data from related optimization tasks is…

Machine Learning · Computer Science 2026-05-12 Leonard Papenmeier , Petru Tighineanu

In this work, we consider the problem of Quality-Diversity (QD) optimization with multiple objectives. QD algorithms have been proposed to search for a large collection of both diverse and high-performing solutions instead of a single set…

Artificial Intelligence · Computer Science 2022-06-01 Thomas Pierrot , Guillaume Richard , Karim Beguir , Antoine Cully

An important open problem in robotic planning is the autonomous generation of 3D inspection paths -- that is, planning the best path to move a robot along in order to inspect a target structure. We recently suggested a new method for…

Artificial Intelligence · Computer Science 2019-01-23 Kai Olav Ellefsen , Herman A. Lepikson , Jan C. Albiez

We address the problem of semi-supervised video object segmentation (VOS), where the masks of objects of interests are given in the first frame of an input video. To deal with challenging cases where objects are occluded or missing,…

Computer Vision and Pattern Recognition · Computer Science 2019-04-18 Shuangjie Xu , Daizong Liu , Linchao Bao , Wei Liu , Pan Zhou

With the routine collection of massive-dimensional predictors in many application areas, screening methods that rapidly identify a small subset of promising predictors have become commonplace. We propose a new MOdular Bayes Screening (MOBS)…

Methodology · Statistics 2017-03-30 Yuhan Chen , David B. Dunson

Balancing competing objectives is omnipresent across disciplines, from drug design to autonomous systems. Multi-objective Bayesian optimization is a promising solution for such expensive, black-box problems: it fits probabilistic surrogates…

Machine Learning · Computer Science 2026-05-13 Xinyu Zhang , Conor Hassan , Julien Martinelli , Daolang Huang , Samuel Kaski

In a variety of domains, from robotics to finance, Quality-Diversity algorithms have been used to generate collections of both diverse and high-performing solutions. Multi-Objective Quality-Diversity algorithms have emerged as a promising…

Artificial Intelligence · Computer Science 2026-02-03 Hannah Janmohamed , Maxence Faldor , Thomas Pierrot , Antoine Cully

We are focusing on bound constrained global optimization problems, whose objective functions are computationally expensive black-box functions and have multiple local minima. The recently popular Metric Stochastic Response Surface (MSRS)…

Machine Learning · Statistics 2014-10-24 Yilun Wang , Christine A. Shoemaker

Video object segmentation (VOS) aims at segmenting a particular object throughout the entire video clip sequence. The state-of-the-art VOS methods have achieved excellent performance (e.g., 90+% J&F) on existing datasets. However, since the…

Computer Vision and Pattern Recognition · Computer Science 2023-10-24 Henghui Ding , Chang Liu , Shuting He , Xudong Jiang , Philip H. S. Torr , Song Bai

Computational design problems arise in a number of settings, from synthetic biology to computer architectures. In this paper, we aim to solve data-driven model-based optimization (MBO) problems, where the goal is to find a design input that…

Machine Learning · Computer Science 2021-07-15 Brandon Trabucco , Aviral Kumar , Xinyang Geng , Sergey Levine

Machine learning algorithms in high-dimensional settings are highly susceptible to the influence of even a small fraction of structured outliers, making robust optimization techniques essential. In particular, within the…

Machine Learning · Computer Science 2025-04-25 Changyu Gao , Andrew Lowy , Xingyu Zhou , Stephen J. Wright