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The peptide-protein docking problem is an important problem in structural biology that facilitates rational and efficient drug design. In this work, we explore modeling and solving this problem with the quantum-amenable quadratic…

The paper proposes a new variant of a decision tree, called an Extreme Learning Tree. It consists of an extremely random tree with non-linear data transformation, and a linear observer that provides predictions based on the leaf index where…

Machine Learning · Computer Science 2019-12-20 Anton Akusok , Emil Eirola , Kaj-Mikael Björk , Amaury Lendasse

In the fight against hard-to-treat diseases such as cancer, it is often difficult to discover new treatments that benefit all subjects. For regulatory agency approval, it is more practical to identify subgroups of subjects for whom the…

Methodology · Statistics 2014-10-09 Wei-Yin Loh , Xu He , Michael Man

Quadratic unconstrained binary optimization (QUBO) can be seen as a generic language for optimization problems. QUBOs attract particular attention since they can be solved with quantum hardware, like quantum annealers or quantum gate…

Data Structures and Algorithms · Computer Science 2022-04-29 Jonas Nüßlein , Thomas Gabor , Claudia Linnhoff-Popien , Sebastian Feld

Charged particle reconstruction or track reconstruction is one of the most crucial components of pattern recognition in high-energy collider physics. It is known to entail enormous consumption of computing resources, especially when the…

Quantum Physics · Physics 2024-09-02 Hideki Okawa , Qing-Guo Zeng , Xian-Zhe Tao , Man-Hong Yung

We present a classical algorithm to find approximate solutions to instances of quadratic unconstrained binary optimisation. The algorithm can be seen as an analogue of quantum annealing under the restriction of a product state space, where…

Quantum Physics · Physics 2023-02-14 Joseph Bowles , Alexandre Dauphin , Patrick Huembeli , José Martinez , Antonio Acín

Quantum computers show potential for achieving computational advantage over classical computers, with many candidate applications in combinatorial optimisation. We present an application level benchmarking framework for near-term quantum…

Quantum annealing aims at solving optimization problems of practical relevance using quantum-computing hardware. Problems of interest are typically formulated in terms of quadratic unconstrained binary optimization (QUBO) Hamiltonians.…

In recent years, significant progress has been made on algorithms for learning optimal decision trees, primarily in the context of binary features. Extending these methods to continuous features remains substantially more challenging due to…

Machine Learning · Computer Science 2026-01-22 Harold Kiossou , Pierre Schaus , Siegfried Nijssen

We propose an algorithm inspired by optical coherent Ising machines to solve the problem of polynomial unconstrained binary optimization (PUBO). We benchmark the proposed algorithm against existing PUBO algorithms on the extended…

Systems of linear equations are employed almost universally across a wide range of disciplines, from physics and engineering to biology, chemistry and statistics. Traditional solution methods such as Gaussian elimination become very time…

Quantum Physics · Physics 2019-01-23 Michael L Rogers , Robert L Singleton

In this work, the TREPAN algorithm is enhanced and extended for extracting decision trees from neural networks. We empirically evaluated the performance of the algorithm on a set of databases from real world events. This benchmark…

Machine Learning · Computer Science 2015-09-01 Awudu Karim , Shangbo Zhou

Computing an optimal classification tree that provably maximizes training performance within a given size limit, is NP-hard, and in practice, most state-of-the-art methods do not scale beyond computing optimal trees of depth three.…

Machine Learning · Computer Science 2025-01-15 Catalin E. Brita , Jacobus G. M. van der Linden , Emir Demirović

Decision trees are a popular family of models due to their attractive properties such as interpretability and ability to handle heterogeneous data. Concurrently, missing data is a prevalent occurrence that hinders performance of machine…

Machine Learning · Computer Science 2020-07-01 Pasha Khosravi , Antonio Vergari , YooJung Choi , Yitao Liang , Guy Van den Broeck

We use exact enumeration to characterize the solutions of quadratic unconstrained binary optimization problems of less than 21 variables in terms of their distributions of Hamming distances to close-by solutions. We also perform experiments…

Quantum Physics · Physics 2025-11-04 Vrinda Mehta , Fengping Jin , Kristel Michielsen , Hans De Raedt

Experts advising decision-makers are likely to display expertise which varies as a function of the problem instance. In practice, this may lead to sub-optimal or discriminatory decisions against minority cases. In this work we model such…

Artificial Intelligence · Computer Science 2023-10-27 Axel Abels , Tom Lenaerts , Vito Trianni , Ann Nowé

Random forest regression (RF) is an extremely popular tool for the analysis of high-dimensional data. Nonetheless, its benefits may be lessened in sparse settings due to weak predictors, and a pre-estimation dimension reduction (targeting)…

This paper explores the application of Quadratic Unconstrained Binary Optimization (QUBO) models in solving the Travelling Salesman Problem (TSP) through Quantum Annealing algorithms and Graph Neural Networks. Quantum Annealing (QA), a…

Quantum Physics · Physics 2024-10-01 Haoqi He

Decision trees are important both as interpretable models amenable to high-stakes decision-making, and as building blocks of ensemble methods such as random forests and gradient boosting. Their statistical properties, however, are not well…

Machine Learning · Statistics 2021-10-20 Yan Shuo Tan , Abhineet Agarwal , Bin Yu

Boosted decision trees enjoy popularity in a variety of applications; however, for large-scale datasets, the cost of training a decision tree in each round can be prohibitively expensive. Inspired by ideas from the multi-arm bandit…

Machine Learning · Computer Science 2018-05-22 Maryam Aziz , Jesse Anderton , Javed Aslam
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