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Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscape it becomes increasingly difficult for scientists to be…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-03-14 William R. Saunders , James Grant , Eike H. Müller

Anomaly Detection (AD) in images is a fundamental computer vision problem and refers to identifying images and image substructures that deviate significantly from the norm. Popular AD algorithms commonly try to learn a model of normality…

Computer Vision and Pattern Recognition · Computer Science 2020-10-26 Oliver Rippel , Patrick Mertens , Dorit Merhof

In recent years, formal methods of privacy protection such as differential privacy (DP), capable of deployment to data-driven tasks such as machine learning (ML), have emerged. Reconciling large-scale ML with the closed-form reasoning…

While fine-tuning is a de facto standard method for training deep neural networks, it still suffers from overfitting when using small target datasets. Previous methods improve fine-tuning performance by maintaining knowledge of the source…

Machine Learning · Computer Science 2024-03-18 Shin'ya Yamaguchi , Sekitoshi Kanai , Kazuki Adachi , Daiki Chijiwa

This article presents a type-based analysis for deriving upper bounds on the expected execution cost of probabilistic programs. The analysis is naturally compositional, parametric in the cost model, and supports higher order functions and…

Programming Languages · Computer Science 2020-09-23 Di Wang , David M Kahn , Jan Hoffmann

Automatic differentiation is a tool for numerically calculating derivatives of a given function up to machine precision. This tool is useful for quantum chemistry methods, which require the calculation of gradients either for the…

Chemical Physics · Physics 2020-11-25 Fabijan Pavošević , Sharon Hammes-Schiffer

This paper presents reverse-mode algorithmic differentiation (AD) based on source code transformation, in particular of the Static Single Assignment (SSA) form used by modern compilers. The approach can support control flow, nesting,…

Programming Languages · Computer Science 2019-03-12 Michael Innes

The rapid adoption of Large Language Models (LLMs) has transformed modern software development by enabling automated code generation at scale. While these systems improve productivity, they introduce new challenges for software governance,…

Software Engineering · Computer Science 2026-03-05 Jiaxun Guo , Ziyuan Yang , Mengyu Sun , Hui Wang , Jingfeng Lu , Yi Zhang

We present the new software OpDiLib, a universal add-on for classical operator overloading AD tools that enables the automatic differentiation (AD) of OpenMP parallelized code. With it, we establish support for OpenMP features in a reverse…

Mathematical Software · Computer Science 2022-12-09 Johannes Blühdorn , Max Sagebaum , Nicolas R. Gauger

This paper presents a new static analysis for deriving upper bounds on the expected resource consumption of probabilistic programs. The analysis is fully automatic and derives symbolic bounds that are multivariate polynomials of the inputs.…

Programming Languages · Computer Science 2017-11-27 Van Chan Ngo , Quentin Carbonneaux , Jan Hoffmann

Feature engineering, a crucial step of machine learning, aims to extract useful features from raw data to improve data quality. In recent years, great efforts have been devoted to Automated Feature Engineering (AutoFE) to replace expensive…

Machine Learning · Computer Science 2022-10-11 Guanghui Zhu , Zhuoer Xu , Xu Guo , Chunfeng Yuan , Yihua Huang

Directed acyclic graphs (DAGs) serve as crucial data representations in domains such as hardware synthesis and compiler/program optimization for computing systems. DAG generative models facilitate the creation of synthetic DAGs, which can…

Machine Learning · Computer Science 2025-03-04 Mufei Li , Viraj Shitole , Eli Chien , Changhai Man , Zhaodong Wang , Srinivas Sridharan , Ying Zhang , Tushar Krishna , Pan Li

Generative retrieval (GR) reframes document retrieval as an end-to-end task of generating sequential document identifiers (DocIDs). Existing GR methods predominantly rely on left-to-right auto-regressive decoding, which suffers from two…

Information Retrieval · Computer Science 2026-02-04 Xinpeng Zhao , Zhaochun Ren , Yukun Zhao , Zhenyang Li , Mengqi Zhang , Jun Feng , Ran Chen , Ying Zhou , Zhumin Chen , Shuaiqiang Wang , Dawei Yin , Xin Xin

Data-driven deep learning has been successfully applied to various computed tomographic reconstruction problems. The deep inference models may outperform existing analytical and iterative algorithms, especially in ill-posed CT…

Machine Learning · Computer Science 2023-07-13 Hyojin Kim , Kyle Champley

Where dual-numbers forward-mode automatic differentiation (AD) pairs each scalar value with its tangent derivative, dual-numbers /reverse-mode/ AD attempts to achieve reverse AD using a similarly simple idea: by pairing each scalar value…

Programming Languages · Computer Science 2022-05-24 Tom Smeding , Matthijs Vákár

Training algorithms in deep learning usually treat a mini-batch of samples as a single object; they average gradients over the mini-batch, and then process the average in various ways. Computing other statistics beyond the average may have…

Machine Learning · Computer Science 2026-03-03 Vincent Roulet , Atish Agarwala

Document dewarping is crucial for many applications. However, existing learning-based methods rely heavily on supervised regression with annotated data without fully leveraging the inherent geometric properties of physical documents. Our…

Computer Vision and Pattern Recognition · Computer Science 2025-11-17 Chaoyun Wang , I-Chao Shen , Takeo Igarashi , Caigui Jiang

Fractional-order differentiation has many characteristics different from integer-order differentiation. These characteristics can be applied to the optimization algorithms of artificial neural networks to obtain better results. However, due…

Machine Learning · Computer Science 2025-06-10 Xiaojun zhou , Chunna Zhao , Yaqun Huang , Chengli Zhou , Junjie Ye , Kemeng Xiang

This paper presents a fast and robust algorithm for trend filtering, a recently developed nonparametric regression tool. It has been shown that, for estimating functions whose derivatives are of bounded variation, trend filtering achieves…

Machine Learning · Statistics 2015-09-01 Aaditya Ramdas , Ryan J. Tibshirani

We develop a novel deep learning technique, termed Deep Orthogonal Decomposition (DOD), for dimensionality reduction and reduced order modeling of parameter dependent partial differential equations. The approach consists in the construction…

Numerical Analysis · Mathematics 2024-05-15 Nicola Rares Franco , Andrea Manzoni , Paolo Zunino , Jan S. Hesthaven