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Algorithms for machine learning-guided design, or design algorithms, use machine learning-based predictions to propose novel objects with desired property values. Given a new design task -- for example, to design novel proteins with high…

Machine Learning · Computer Science 2025-07-04 Clara Fannjiang , Ji Won Park

In recent years, the state-of-the-art in deep learning has been dominated by very large models that have been pre-trained on vast amounts of data. The paradigm is very simple: investing more computational resources (optimally) leads to…

Machine Learning · Computer Science 2024-05-24 Sotiris Anagnostidis , Gregor Bachmann , Imanol Schlag , Thomas Hofmann

Decision trees and their ensembles are popular in machine learning as easy-to-understand models. Several techniques have been proposed in the literature for learning tree-based classifiers, with different techniques working well for data…

Machine Learning · Computer Science 2025-05-20 Maria-Florina Balcan , Dravyansh Sharma

Neural networks are easier to optimise when they have many more weights than are required for modelling the mapping from inputs to outputs. This suggests a two-stage learning procedure that first learns a large net and then prunes away…

Machine Learning · Computer Science 2019-09-10 Aidan N. Gomez , Ivan Zhang , Siddhartha Rao Kamalakara , Divyam Madaan , Kevin Swersky , Yarin Gal , Geoffrey E. Hinton

Mathematical optimization, although often leading to NP-hard models, is now capable of solving even large-scale instances within reasonable time. However, the primary focus is often placed solely on optimality. This implies that while…

Optimization and Control · Mathematics 2025-12-23 Kevin-Martin Aigner , Marc Goerigk , Michael Hartisch , Frauke Liers , Arthur Miehlich , Florian Rösel

Deep neural networks are typically trained by uniformly sampling large datasets across epochs, despite evidence that not all samples contribute equally throughout learning. Recent work shows that progressively reducing the amount of…

Machine Learning · Computer Science 2026-04-15 Amar Gahir , Varshil Patel , Shreyank N Gowda

Model selection is a strategy aimed at creating accurate and robust models. A key challenge in designing these algorithms is identifying the optimal model for classifying any particular input sample. This paper addresses this challenge and…

Machine Learning · Computer Science 2023-05-22 James Kotary , Vincenzo Di Vito , Ferdinando Fioretto

When selecting data for training large-scale models, standard practice is to filter for examples that match human notions of data quality. Such filtering yields qualitatively clean datapoints that intuitively should improve model behavior.…

Machine Learning · Computer Science 2024-01-24 Logan Engstrom , Axel Feldmann , Aleksander Madry

Complex design problems are common in the scientific and industrial fields. In practice, objective functions or constraints of these problems often do not have explicit formulas, and can be estimated only at a set of sampling points through…

Optimization and Control · Mathematics 2022-10-12 Lulu Zhang , Zhi-Qin John Xu , Yaoyu Zhang

Some of the most used sampling mechanisms that implicitly leverage a social network depend on tuning parameters; for instance, Respondent-Driven Sampling (RDS) is specified by the number of seeds and maximum number of referrals. We are…

Methodology · Statistics 2019-12-06 Simón Lunagómez , Marios Papamichalis , Patrick J. Wolfe , Edoardo M. Airoldi

Based on decision trees, many fields have arguably made tremendous progress in recent years. In simple words, decision trees use the strategy of "divide-and-conquer" to divide the complex problem on the dependency between input features and…

Machine Learning · Computer Science 2021-01-22 Jinxiong Zhang

Many algorithms for ranked data become computationally intractable as the number of objects grows due to the complex geometric structure induced by rankings. An additional challenge is posed by partial rankings, i.e. rankings in which the…

Machine Learning · Computer Science 2022-07-19 Michelangelo Conserva , Marc Peter Deisenroth , K S Sesh Kumar

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

Machine learning algorithms typically rely on optimization subroutines and are well-known to provide very effective outcomes for many types of problems. Here, we flip the reliance and ask the reverse question: can machine learning…

Machine Learning · Computer Science 2019-07-30 Jesus A. De Loera , Jamie Haddock , Anna Ma , Deanna Needell

In the era of exceptionally data-hungry models, careful selection of the training data is essential to mitigate the extensive costs of deep learning. Data pruning offers a solution by removing redundant or uninformative samples from the…

Machine Learning · Computer Science 2025-02-11 Artem Vysogorets , Kartik Ahuja , Julia Kempe

Over the last few years, there has been a surge in the use of learning techniques to improve the performance of optimization algorithms. In particular, the learning of branching rules in mixed integer linear programming has received a lot…

Our goal in this paper is to automatically extract a set of decision rules (rule set) that best explains a classification data set. First, a large set of decision rules is extracted from a set of decision trees trained on the data set. The…

Neural and Evolutionary Computing · Computer Science 2022-09-19 Paul-Amaury Matt , Rosina Ziegler , Danilo Brajovic , Marco Roth , Marco F. Huber

Robust optimization has been established as a leading methodology to approach decision problems under uncertainty. To derive a robust optimization model, a central ingredient is to identify a suitable model for uncertainty, which is called…

Optimization and Control · Mathematics 2021-09-10 Marc Goerigk , Jannis Kurtz

Combinatorial optimization problems arise in a wide range of applications from diverse domains. Many of these problems are NP-hard and designing efficient heuristics for them requires considerable time and experimentation. On the other…

Data Structures and Algorithms · Computer Science 2020-01-07 Juho Lauri , Sourav Dutta , Marco Grassia , Deepak Ajwani

Evolutionary Computation algorithms have been used to solve optimization problems in relation with architectural, hyper-parameter or training configuration, forging the field known today as Neural Architecture Search. These algorithms have…

Neural and Evolutionary Computing · Computer Science 2024-02-06 Javier Poyatos , Daniel Molina , Aitor Martínez , Javier Del Ser , Francisco Herrera
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