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In the pharmaceutical industry, where it is common to generate many QSAR models with large numbers of molecules and descriptors, the best QSAR methods are those that can generate the most accurate predictions but that are also insensitive…

Biomolecules · Quantitative Biology 2021-05-19 Robert P. Sheridan , Andy Liaw , Matthew Tudor

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

Regression trees are a popular machine learning algorithm that fit piecewise constant models by recursively partitioning the predictor space. This paper focuses on statistical inference for a data-dependent model obtained from a fitted…

Methodology · Statistics 2025-12-17 Soham Bakshi , Yiling Huang , Snigdha Panigrahi , Walter Dempsey

Gradient-boosted decision trees (GBDT) are widely used and highly effective machine learning approach for tabular data modeling. However, their complex structure may lead to low robustness against small covariate perturbation in unseen…

Machine Learning · Statistics 2023-05-12 Shijie Cui , Agus Sudjianto , Aijun Zhang , Runze Li

We study the problem of efficient adversarial attacks on tree based ensembles such as gradient boosting decision trees (GBDTs) and random forests (RFs). Since these models are non-continuous step functions and gradient does not exist, most…

Machine Learning · Computer Science 2020-10-23 Chong Zhang , Huan Zhang , Cho-Jui Hsieh

Data organized in tabular format is ubiquitous in real-world applications, and users often craft tables with biased feature definitions and flexibly set prediction targets of their interests. Thus, a rapid development of a robust,…

Machine Learning · Computer Science 2024-07-29 Jintai Chen , Jiahuan Yan , Qiyuan Chen , Danny Ziyi Chen , Jian Wu , Jimeng Sun

The Graph Neural Network (GNN) has been widely used for graph data representation. However, the existing researches only consider the ideal balanced dataset, and the imbalanced dataset is rarely considered. Traditional methods such as…

Machine Learning · Computer Science 2022-05-10 S. Shi , Kai Qiao , Shuai Yang , L. Wang , J. Chen , Bin Yan

A gradient boosting decision tree (GBDT), which aggregates a collection of single weak learners (i.e. decision trees), is widely used for data mining tasks. Because GBDT inherits the good performance from its ensemble essence, much…

Machine Learning · Computer Science 2020-04-06 Wenjing Fang , Jun Zhou , Xiaolong Li , Kenny Q. Zhu

An information theoretic approach to learning the complexity of classification and regression trees and the number of trees in gradient tree boosting is proposed. The optimism (test loss minus training loss) of the greedy leaf splitting…

Methodology · Statistics 2020-08-14 Berent Ånund Strømnes Lunde , Tore Selland Kleppe , Hans Julius Skaug

Real-life machine learning problems exhibit distributional shifts in the data from one time to another or from one place to another. This behavior is beyond the scope of the traditional empirical risk minimization paradigm, which assumes…

Machine Learning · Computer Science 2024-07-24 Timothy DeLise

The best-performing models in ML are not interpretable. If we can explain why they outperform, we may be able to replicate these mechanisms and obtain both interpretability and performance. One example are decision trees and their…

Machine Learning · Statistics 2023-02-09 Hugh Panton , Gavin Leech , Laurence Aitchison

Neural architecture search (NAS) with an accuracy predictor that predicts the accuracy of candidate architectures has drawn increasing attention due to its simplicity and effectiveness. Previous works usually employ neural network-based…

Machine Learning · Computer Science 2021-07-20 Renqian Luo , Xu Tan , Rui Wang , Tao Qin , Enhong Chen , Tie-Yan Liu

Heterogeneous treatment effect estimation in high-stakes applications demands models that simultaneously optimize precision, interpretability, and calibration. Many existing tree-based causal inference techniques, however, exhibit high…

Machine Learning · Computer Science 2025-04-21 Yichen Liu

We empirically characterize the performance of discriminative and generative LSTM models for text classification. We find that although RNN-based generative models are more powerful than their bag-of-words ancestors (e.g., they account for…

Machine Learning · Statistics 2017-05-29 Dani Yogatama , Chris Dyer , Wang Ling , Phil Blunsom

Deploying machine learning models on compute-constrained devices has become a key building block of modern IoT applications. In this work, we present a compression scheme for boosted decision trees, addressing the growing need for…

Machine Learning · Computer Science 2026-03-04 Nina Herrmann , Jan Stenkamp , Benjamin Karic , Stefan Oehmcke , Fabian Gieseke

The MUST (Mass Unspecific Supervised Tagging) method has proven to be successful in implementing generic jet taggers capable of discriminating various signals over a wide range of jet masses. We implement the MUST concept by using eXtreme…

High Energy Physics - Phenomenology · Physics 2024-11-26 J. A. Aguilar-Saavedra , E. Arganda , F. R. Joaquim , R. M. Sandá Seoane , J. F. Seabra

Generative models, particularly diffusion models, have achieved remarkable success in density estimation for multimodal data, drawing significant interest from the reinforcement learning (RL) community, especially in policy modeling in…

Machine Learning · Computer Science 2024-12-03 Jinouwen Zhang , Rongkun Xue , Yazhe Niu , Yun Chen , Jing Yang , Hongsheng Li , Yu Liu

With the insight of variance-bias decomposition, we design a new hybrid bagging-boosting algorithm named SBPMT for classification problems. For the boosting part of SBPMT, we propose a new tree model called Probit Model Tree (PMT) as base…

Machine Learning · Statistics 2023-11-07 Tian Qin , Wei-Min Huang

Gradient boosting algorithms construct a regression predictor using a linear combination of ``base learners''. Boosting also offers an approach to obtaining robust non-parametric regression estimators that are scalable to applications with…

Methodology · Statistics 2020-08-11 Xiaomeng Ju , Matías Salibián-Barrera

Two popular boosted decsion tree (BDT) methods, Adaptive BDT (AdaBDT) and Gradient BDT (GradBDT) are studied in the classification problem of separating signal from background assuming all trees are weak learners. The following results are…

Data Analysis, Statistics and Probability · Physics 2018-11-13 Li-Gang Xia