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We introduce GO-Diff, a diffusion-based method for global structure optimization that learns to directly sample low-energy atomic configurations without requiring prior data or explicit relaxation. GO-Diff is trained from scratch using a…

Computational Physics · Physics 2025-10-16 Nikolaj Rønne , Tejs Vegge , Arghya Bhowmik

Decision trees are interpretable models that are well-suited to non-linear learning problems. Much work has been done on extending decision tree learning algorithms with differential privacy, a system that guarantees the privacy of samples…

Machine Learning · Computer Science 2023-10-13 Daniël Vos , Jelle Vos , Tianyu Li , Zekeriya Erkin , Sicco Verwer

Learning an individualized dose rule in personalized medicine is a challenging statistical problem. Existing methods often suffer from the curse of dimensionality, especially when the decision function is estimated nonparametrically. To…

Methodology · Statistics 2021-10-22 Wenzhuo Zhou , Ruoqing Zhu , Donglin Zeng

Dynamic treatment regimens (DTRs) are sequential decision rules tailored at each stage by potentially time-varying patient features and intermediate outcomes observed in previous stages. The complexity, patient heterogeneity and chronicity…

Methodology · Statistics 2016-11-09 Ying Liu , Yuanjia Wang , Michael R. Kosorok , Yingqi Zhao , Donglin Zeng

While traditional Deep Learning (DL) optimization methods treat all training samples equally, Distributionally Robust Optimization (DRO) adaptively assigns importance weights to different samples. However, a significant gap exists between…

Recent development in the data-driven decision science has seen great advances in individualized decision making. Given data with individual covariates, treatment assignments and outcomes, policy makers best individualized treatment rule…

Machine Learning · Statistics 2020-06-29 Weibin Mo , Zhengling Qi , Yufeng Liu

Individualized treatment rules (ITR) can improve health outcomes by recognizing that patients may respond differently to treatment and assigning therapy with the most desirable predicted outcome for each individual. Flexible and efficient…

Methodology · Statistics 2017-09-25 Brent R. Logan , Rodney Sparapani , Robert E. McCulloch , Purushottam W. Laud

We present nonparametric algorithms for estimating optimal individualized treatment rules. The proposed algorithms are based on the XGBoost algorithm, which is known as one of the most powerful algorithms in the machine learning literature.…

Machine Learning · Statistics 2020-02-04 Duzhe Wang , Haoda Fu , Po-Ling Loh

Gradient-based methods are often used for policy optimization in deep reinforcement learning, despite being vulnerable to local optima and saddle points. Although gradient-free methods (e.g., genetic algorithms or evolution strategies) help…

Machine Learning · Computer Science 2019-12-24 Xiaobai Ma , Katherine Driggs-Campbell , Zongzhang Zhang , Mykel J. Kochenderfer

In decision-making problems with limited training data, policy functions approximated using deep neural networks often exhibit suboptimal performance. An alternative approach involves learning a world model from the limited data and…

Machine Learning · Computer Science 2024-08-05 Dixant Mittal , Wee Sun Lee

State-of-the-art topologies for datacenters (DC) and high-performance computing (HPC) networks are demand-oblivious and static. Therefore, such network topologies are optimized for the worst-case traffic scenarios and can't take advantage…

Networking and Internet Architecture · Computer Science 2022-02-02 Chen Griner , Gil Einziger , Chen Avin

To acquire a new skill, humans learn better and faster if a tutor, based on their current knowledge level, informs them of how much attention they should pay to particular content or practice problems. Similarly, a machine learning model…

Machine Learning · Computer Science 2021-06-18 Xinyi Wang , Hieu Pham , Paul Michel , Antonios Anastasopoulos , Jaime Carbonell , Graham Neubig

Nonlinear metrics, such as the F1-score, Matthews correlation coefficient, and Fowlkes-Mallows index, are often used to evaluate the performance of machine learning models, in particular, when facing imbalanced datasets that contain more…

Machine Learning · Computer Science 2022-06-30 Emir Demirović , Peter J. Stuckey

Dynamic treatment regimes (DTRs) aim to formalize personalized medicine by tailoring treatment decisions to individual patient characteristics. G-estimation for DTR identification targets the parameters of a structural nested mean model…

Methodology · Statistics 2017-04-27 M. P. Wallace , E. E. M. Moodie , D. A. Stephens

Online decision tree learning algorithms typically examine all features of a new data point to update model parameters. We propose a novel alternative, Reinforcement Learning- based Decision Trees (RLDT), that uses Reinforcement Learning…

Machine Learning · Computer Science 2015-07-27 Abhinav Garlapati , Aditi Raghunathan , Vaishnavh Nagarajan , Balaraman Ravindran

Decision tree optimization is fundamental to interpretable machine learning. The most popular approach is to greedily search for the best feature at every decision point, which is fast but provably suboptimal. Recent approaches find the…

Machine Learning · Computer Science 2025-11-19 Varun Babbar , Hayden McTavish , Cynthia Rudin , Margo Seltzer

Finding an effective medical treatment often requires a search by trial and error. Making this search more efficient by minimizing the number of unnecessary trials could lower both costs and patient suffering. We formalize this problem as…

Machine Learning · Computer Science 2021-02-18 Samuel Håkansson , Viktor Lindblom , Omer Gottesman , Fredrik D. Johansson

Random search methods are widely used for global optimization due to their theoretical generality and implementation simplicity. This paper proposes a depth-first directional search (DFDS) algorithm for globally solving nonconvex…

Optimization and Control · Mathematics 2025-11-12 Yuxuan Zhang , Wenxun Xing

We introduce an approach aimed at enhancing the reasoning capabilities of Large Language Models (LLMs) through an iterative preference learning process inspired by the successful strategy employed by AlphaZero. Our work leverages Monte…

Artificial Intelligence · Computer Science 2024-06-19 Yuxi Xie , Anirudh Goyal , Wenyue Zheng , Min-Yen Kan , Timothy P. Lillicrap , Kenji Kawaguchi , Michael Shieh

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
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