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Rapid discovery and synthesis of new materials requires intelligent data acquisition strategies to navigate large design spaces. A popular strategy is Bayesian optimization, which aims to find candidates that maximize material properties;…

The optimization of composition and processing to obtain materials that exhibit desirable characteristics has historically relied on a combination of scientist intuition, trial and error, and luck. We propose a methodology that can…

Machine Learning · Statistics 2017-07-20 Julia Ling , Max Hutchinson , Erin Antono , Sean Paradiso , Bryce Meredig

Causal inference has recently gained notable attention across various fields like biology, healthcare, and environmental science, especially within explainable artificial intelligence (xAI) systems, for uncovering the causal relationships…

Machine Learning · Computer Science 2025-01-13 Xiaofeng Xiao , Khawlah Alharbi , Pengyu Zhang , Hantang Qin , Xubo Yue

This paper studies an entropy-based multi-objective Bayesian optimization (MBO). The entropy search is successful approach to Bayesian optimization. However, for MBO, existing entropy-based methods ignore trade-off among objectives or…

Machine Learning · Computer Science 2020-02-12 Shinya Suzuki , Shion Takeno , Tomoyuki Tamura , Kazuki Shitara , Masayuki Karasuyama

Tasks in multi-task learning often correlate, conflict, or even compete with each other. As a result, a single solution that is optimal for all tasks rarely exists. Recent papers introduced the concept of Pareto optimality to this field and…

Machine Learning · Computer Science 2020-08-28 Pingchuan Ma , Tao Du , Wojciech Matusik

Pareto front profiling in multi-objective optimization (MOO), i.e., finding a diverse set of Pareto optimal solutions, is challenging, especially with expensive objectives that require training a neural network. Typically, in MOO for neural…

Machine Learning · Computer Science 2025-02-06 Rhea Sanjay Sukthanker , Arber Zela , Benedikt Staffler , Samuel Dooley , Josif Grabocka , Frank Hutter

In many learning tasks, certain requirements on the processing of individual data samples should arguably be formalized as strict constraints in the underlying optimization problem, rather than by means of arbitrary penalties. We show that,…

Machine Learning · Computer Science 2026-01-26 Francesca Lanzillotta , Chiara Albisani , Davide Pucci , Daniele Baracchi , Alessandro Piva , Matteo Lapucci

Many real world applications can be framed as multi-objective optimization problems, where we wish to simultaneously optimize for multiple criteria. Bayesian optimization techniques for the multi-objective setting are pertinent when the…

Machine Learning · Computer Science 2019-06-24 Biswajit Paria , Kirthevasan Kandasamy , Barnabás Póczos

Predicting flight trajectories is a research area that holds significant merit. In this paper, we propose a data-driven learning framework, that leverages the predictive and feature extraction capabilities of the mixture models and…

Robotics · Computer Science 2024-09-27 Jun Xiang , Jun Chen

Many modern machine learning applications, such as multi-task learning, require finding optimal model parameters to trade-off multiple objective functions that may conflict with each other. The notion of the Pareto set allows us to focus on…

Optimization and Control · Mathematics 2022-09-05 Mao Ye , Qiang Liu

The use of deep learning has grown at an exponential rate, giving rise to numerous specialized hardware and software systems for deep learning. Because the design space of deep learning software stacks and hardware accelerators is diverse…

Machine Learning · Computer Science 2020-10-06 Zhan Shi , Chirag Sakhuja , Milad Hashemi , Kevin Swersky , Calvin Lin

Sparse modeling for signal processing and machine learning has been at the focus of scientific research for over two decades. Among others, supervised sparsity-aware learning comprises two major paths paved by: a) discriminative methods and…

Machine Learning · Statistics 2022-11-23 Lei Cheng , Feng Yin , Sergios Theodoridis , Sotirios Chatzis , Tsung-Hui Chang

Trajectory planning for automated vehicles commonly employs optimization over a moving horizon - Model Predictive Control - where the cost function critically influences the resulting driving style. However, finding a suitable cost function…

Systems and Control · Electrical Eng. & Systems 2025-10-20 Lukas Theiner , Sebastian Hirt , Alexander Steinke , Rolf Findeisen

In this paper, we address the problem of data description using a Bayesian framework. The goal of data description is to draw a boundary around objects of a certain class of interest to discriminate that class from the rest of the feature…

Machine Learning · Computer Science 2016-02-26 Alireza Ghasemi , Hamid R. Rabiee , Mohammad T. Manzuri , M. H. Rohban

Approving and assessing new drugs is complex because multiple criteria must be considered simultaneously. A common approach is benefit-risk analysis, often conducted within a Bayesian framework to account for uncertainty and combine data…

We build a Generative Pre-trained Transformer (GPT) model from scratch to solve sequential decision making tasks arising in contexts of operations research and management science which we call OMGPT. We first propose a general sequence…

Machine Learning · Computer Science 2025-05-21 Hanzhao Wang , Guanting Chen , Kalyan Talluri , Xiaocheng Li

Developing efficient multi-objective optimization methods to compute the Pareto set of optimal compromises between conflicting objectives remains a key challenge, especially for large-scale and expensive problems. To bridge this gap, we…

Machine Learning · Computer Science 2026-02-05 Sedjro Salomon Hotegni , Sebastian Peitz

Harnessing parallelism in seemingly sequential models is a central challenge for modern machine learning. Several approaches have been proposed for evaluating sequential processes in parallel using iterative fixed-point methods, like…

We study a multi-objective scheduling problem on two dedicated processors. The aim is to minimize simultaneously the makespan, the total tardiness and the total completion time. This NP-hard problem requires the use of well-adapted methods.…

Data Structures and Algorithms · Computer Science 2021-01-05 Adel Kacem , Abdelaziz Dammak

Expensive multi-objective optimization is a prevalent and crucial concern in many real-world scenarios, where sample-efficiency is vital due to the limited evaluations to recover the true Pareto front for decision making. Existing works…

Machine Learning · Computer Science 2026-02-03 Yiming Yao , Fei Liu , Liang Zhao , Xi Lin , Yilu Liu , Qingfu Zhang