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Molecular discovery has brought great benefits to the chemical industry. Various molecule design techniques are developed to identify molecules with desirable properties. Traditional optimization methods, such as genetic algorithms,…

Biomolecules · Quantitative Biology 2025-11-05 Chris Zhuang , Debadyuti Mukherjee , Yingzhou Lu , Tianfan Fu , Ruqi Zhang

Multicalibration gradient boosting has recently emerged as a scalable method that empirically produces approximately multicalibrated predictors and has been deployed at web scale. Despite this empirical success, its convergence properties…

Machine Learning · Computer Science 2026-02-09 Daniel Haimovich , Fridolin Linder , Lorenzo Perini , Niek Tax , Milan Vojnovic

Current implementations of Gradient Boosting Machines are mostly designed for single-target regression tasks and commonly assume independence between responses when used in multivariate settings. As such, these models are not well suited if…

Machine Learning · Computer Science 2022-10-14 Alexander März

Image classification is an essential task in computer vision, which aims to categorise a set of images into different groups based on some visual criteria. Existing methods, such as convolutional neural networks, have been successfully…

Neural and Evolutionary Computing · Computer Science 2019-10-01 Benjamin Patrick Evans , Harith Al-Sahaf , Bing Xue , Mengjie Zhang

Recent studies have made remarkable progress in histopathology classification. Based on current successes, contemporary works proposed to further upgrade the model towards a more generalizable and robust direction through incrementally…

Computer Vision and Pattern Recognition · Computer Science 2024-01-23 Yu Zhu , Kang Li , Lequan Yu , Pheng-Ann Heng

Data augmentations are useful in closing the sim-to-real domain gap when training on synthetic data. This is because they widen the training data distribution, thus encouraging the model to generalize better to other domains. Many image…

Computer Vision and Pattern Recognition · Computer Science 2024-03-12 Bram Vanherle , Nick Michiels , Frank Van Reeth

Diffusion models have demonstrated empirical successes in various applications and can be adapted to task-specific needs via guidance. This paper studies a form of gradient guidance for adapting a pre-trained diffusion model towards…

Machine Learning · Statistics 2024-10-17 Yingqing Guo , Hui Yuan , Yukang Yang , Minshuo Chen , Mengdi Wang

Forward stagewise regression is a simple algorithm that can be used to estimate regularized models. The updating rule adds a small constant to a regression coefficient in each iteration, such that the underlying optimization problem is…

Methodology · Statistics 2024-05-29 Mattias Wetscher , Johannes Seiler , Reto Stauffer , Nikolaus Umlauf

Mendelian randomization is the use of genetic variants to make causal inferences from observational data. The field is currently undergoing a revolution fuelled by increasing numbers of genetic variants demonstrated to be associated with…

Methodology · Statistics 2018-08-31 Stephen Burgess , Jack Bowden , Frank Dudbridge , Simon G Thompson

AI systems frequently exhibit and amplify social biases, leading to harmful consequences in critical areas. This study introduces a novel encoder-decoder approach that leverages model gradients to learn a feature neuron encoding societal…

Machine Learning · Computer Science 2026-03-10 Jonathan Drechsel , Steffen Herbold

Generative Adversarial Networks (GAN) (Goodfellow et al., 2014) are an effective method for training generative models of complex data such as natural images. However, they are notoriously hard to train and can suffer from the problem of…

Large language models (LLMs) have recently been adapted to tabular prediction by serializing structured features into natural language, but their performance in low-data regimes remains limited compared to gradient-boosted decision trees…

Machine Learning · Computer Science 2026-05-12 Yi-Siang Wang , Kuan-Yu Chen , Yu-Chen Den , Darby Tien-Hao Chang

Demographic attributes are universally present in electronic health records. They are the most widespread information across populations and diseases, and serve as vital predictors in clinical risk stratification and treatment decisions.…

Machine Learning · Computer Science 2025-10-15 Li-Chin Chen , Ji-Tian Sheu , Yuh-Jue Chuang

High-dimensional regression specification and analysis is a complex and active area of research in statistics, machine learning, and econometrics. This paper proposes a new approach, Boosting with Multiple Testing (BMT), which combines…

Econometrics · Economics 2026-02-24 George Kapetanios , Vasilis Sarafidis , Alexia Ventouri

Multilevel optimization has gained renewed interest in machine learning due to its promise in applications such as hyperparameter tuning and continual learning. However, existing methods struggle with the inherent difficulty of efficiently…

Machine Learning · Computer Science 2024-10-16 Yuntian Gu , Xuzheng Chen

Tuning particle accelerators is a challenging and time-consuming task that can be automated and carried out efficiently using suitable optimization algorithms, such as model-based Bayesian optimization techniques. One of the major…

When dealing with datasets containing a billion instances or with simulations that require a supercomputer to execute, computational resources become part of the equation. We can improve the efficiency of learning and inference by…

Machine Learning · Computer Science 2014-03-06 Max Welling

Credit scoring models based on accepted applications may be biased and their consequences can have a statistical and economic impact. Reject inference is the process of attempting to infer the creditworthiness status of the rejected…

Computational Finance · Quantitative Finance 2021-09-27 Rogelio A. Mancisidor , Michael Kampffmeyer , Kjersti Aas , Robert Jenssen

Meta-learning offers a principled framework leveraging \emph{task-invariant} priors from related tasks, with which \emph{task-specific} models can be fine-tuned on downstream tasks, even with limited data records. Gradient-based…

Machine Learning · Computer Science 2026-04-16 Yilang Zhang , Abraham Jaeger Mountain , Bingcong Li , Georgios B. Giannakis

Rule ensembles are designed to provide a useful trade-off between predictive accuracy and model interpretability. However, the myopic and random search components of current rule ensemble methods can compromise this goal: they often need…

Machine Learning · Computer Science 2021-01-22 Mario Boley , Simon Teshuva , Pierre Le Bodic , Geoffrey I Webb