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Accurate and efficient prediction of polymer properties is of key importance for polymer design. Traditional experimental tools and density function theory (DFT)-based simulations for polymer property evaluation, are both expensive and…

Materials Science · Physics 2024-10-08 Cong Shen , Yipeng Zhang , Fei Han , Kelin Xia

Geometric estimation is required for scene understanding and analysis in panoramic 360{\deg} images. Current methods usually predict a single feature, such as depth or surface normal. These methods can lack robustness, especially when…

Computer Vision and Pattern Recognition · Computer Science 2025-05-29 Kun Huang , Fang-Lue Zhang , Fangfang Zhang , Yu-Kun Lai , Paul L. Rosin , Neil A. Dodgson

Hamiltonian Monte Carlo (HMC) has become routinely used for sampling from posterior distributions. Its extension Riemann manifold HMC (RMHMC) modifies the proposal kernel through distortion of local distances by a Riemannian metric. The…

Computation · Statistics 2017-02-21 Akihiko Nishimura , David Dunson

The matrixdist R package provides a comprehensive suite of tools for the statistical analysis of matrix distributions, including phase-type, inhomogeneous phase-type, discrete phase-type, and related multivariate distributions. This paper…

Computation · Statistics 2025-03-11 Martin Bladt , Alaric Mueller , Jorge Yslas

In this article the package High-dimensional Metrics (\texttt{hdm}) is introduced. It is a collection of statistical methods for estimation and quantification of uncertainty in high-dimensional approximately sparse models. It focuses on…

Methodology · Statistics 2017-09-28 Victor Chernozhukov , Chris Hansen , Martin Spindler

Tensor time series (TTS) data, a generalization of one-dimensional time series on a high-dimensional space, is ubiquitous in real-world scenarios, especially in monitoring systems involving multi-source spatio-temporal data (e.g.,…

Machine Learning · Computer Science 2023-06-08 Jiewen Deng , Jinliang Deng , Renhe Jiang , Xuan Song

Machine learning can provide deep insights into data, allowing machines to make high-quality predictions and having been widely used in real-world applications, such as text mining, visual classification, and recommender systems. However,…

Machine Learning · Computer Science 2020-08-11 Meng Wang , Weijie Fu , Xiangnan He , Shijie Hao , Xindong Wu

Numerous capability and safety techniques of Large Language Models (LLMs), including RLHF, automated red-teaming, prompt engineering, and infilling, can be cast as sampling from an unnormalized target distribution defined by a given reward…

Machine Learning · Computer Science 2024-05-01 Stephen Zhao , Rob Brekelmans , Alireza Makhzani , Roger Grosse

The development and deployment of machine learning systems can be executed easily with modern tools, but the process is typically rushed and means-to-an-end. The lack of diligence can lead to technical debt, scope creep and misaligned…

Software Engineering · Computer Science 2020-12-17 Alexander Lavin , Gregory Renard

Model ensembling is a well-established technique for improving the performance of machine learning models. Conventionally, this involves averaging the output distributions of multiple models and selecting the most probable label. This idea…

Machine Learning · Computer Science 2026-05-26 Jiale Fu , Yuchu Jiang , Peijun Wu , Chonghan Liu , Joey Tianyi Zhou , Xu Yang

In recent years, the concept of automated machine learning has become very popular. Automated Machine Learning (AutoML) mainly refers to the automated methods for model selection and hyper-parameter optimization of various algorithms such…

Machine Learning · Computer Science 2021-08-09 Sayan Putatunda , Dayananda Ubrangala , Kiran Rama , Ravi Kondapalli

Machine learning algorithms such as random forests or xgboost are gaining more importance and are increasingly incorporated into production processes in order to enable comprehensive digitization and, if possible, automation of processes.…

Machine Learning · Computer Science 2021-07-20 Eva Bartz , Martin Zaefferer , Olaf Mersmann , Thomas Bartz-Beielstein

We consider distributed estimation of the inverse covariance matrix, also called the concentration or precision matrix, in Gaussian graphical models. Traditional centralized estimation often requires global inference of the covariance…

Machine Learning · Statistics 2015-06-15 Zhaoshi Meng , Dennis Wei , Ami Wiesel , Alfred O. Hero

Topological materials--including insulators (TIs) and semimetals (TSMs)--hold immense promise for quantum technologies, yet their discovery remains constrained by the high computational cost of first-principles calculations and the slow,…

Materials Science · Physics 2026-02-27 Arif Ullah , Rajibul Islam , Ghulam Hussain , Zahir Muhammad , Xiaoguang Li , Ming Yang

We study how geometric properties of tropical convex sets and polytopes, which are of interest in many application areas, manifest themselves in their algebraic structure as modules over the tropical semiring. Our main results establish a…

Rings and Algebras · Mathematics 2016-10-04 Zur Izhakian , Marianne Johnson , Mark Kambites

Large language models (LLMs) process and predict sequences containing text to answer questions, and address tasks including document summarization, providing recommendations, writing software and solving quantitative problems. We provide a…

Numerical Analysis · Mathematics 2026-02-02 Ricardo Baptista , Andrew Stuart , Son Tran

Regression testing is an essential activity to assure that software code changes do not adversely affect existing functionalities. With the wide adoption of Continuous Integration (CI) in software projects, which increases the frequency of…

Software Engineering · Computer Science 2022-09-07 Rongqi Pan , Mojtaba Bagherzadeh , Taher A. Ghaleb , Lionel Briand

In the recent past, automatic selection or combination of kernels (or features) based on multiple kernel learning (MKL) approaches has been receiving significant attention from various research communities. Though MKL has been extensively…

Computer Vision and Pattern Recognition · Computer Science 2014-10-20 Raviteja Vemulapalli , Vinay Praneeth Boda , Rama Chellappa

We consider tropical hemispaces, defined as tropically convex sets whose complements are also tropically convex, and tropical semispaces, defined as maximal tropically convex sets not containing a given point. We introduce the concept of…

Metric Geometry · Mathematics 2019-03-26 Ricardo D. Katz , Viorel Nitica , Sergei Sergeev

We revisit the Universal Approximation Theorem(UAT) through the lens of the tropical geometry of neural networks and introduce a constructive, geometry-aware initialization for sigmoidal multi-layer perceptrons (MLPs). Tropical geometry…

Machine Learning · Statistics 2025-10-20 Yi-Shan Chu , Yueh-Cheng Kuo