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The Hessian matrix has a number of important applications in a variety of different fields, such as optimzation, image processing and statistics. In this paper we focus on the practical aspects of efficiently computing Hessian matrices in…

Machine Learning · Computer Science 2021-04-08 Geir K. Nilsen , Antonella Z. Munthe-Kaas , Hans J. Skaug , Morten Brun

Hallucinations in large language models (LLMs) remain a central obstacle to trustworthy deployment, motivating detectors that are accurate, lightweight, and broadly applicable. Since an LLM with a prompt defines a conditional distribution,…

Machine Learning · Computer Science 2026-03-25 Zeyang Ding , Xinglin Hu , Jicong Fan

We present PYHESSIAN, a new scalable framework that enables fast computation of Hessian (i.e., second-order derivative) information for deep neural networks. PYHESSIAN enables fast computations of the top Hessian eigenvalues, the Hessian…

Machine Learning · Computer Science 2021-04-21 Zhewei Yao , Amir Gholami , Kurt Keutzer , Michael Mahoney

Large language models (LLMs) are powerful AI tools that can generate and comprehend natural language text and other complex information. However, the field lacks a mathematical framework to systematically describe, compare and improve LLMs.…

Machine Learning · Computer Science 2023-11-07 Javier González , Aditya V. Nori

When training large models, such as neural networks, the full derivatives of order 2 and beyond are usually inaccessible, due to their computational cost. Therefore, among the second-order optimization methods, it is common to bypass the…

Machine Learning · Computer Science 2025-10-01 Pierre Wolinski

Large Language Models (LLMs) face significant limitations when applied to large-scale graphs, struggling with context constraints and inflexible reasoning. We present GraphChain, a framework that enables LLMs to analyze complex graphs…

Artificial Intelligence · Computer Science 2025-11-11 Chunyu Wei , Wenji Hu , Xingjia Hao , Xin Wang , Yifan Yang , Yueguo Chen , Yang Tian , Yunhai Wang

Large Language Models (LLMs) have become dominant in the Natural Language Processing (NLP) field causing a huge surge in progress in a short amount of time. However, their limitations are still a mystery and have primarily been explored…

Software Engineering · Computer Science 2024-04-11 Nathan Cooper , Torsten Scholak

Various Large Language Models~(LLMs) from the Generative Pretrained Transformer(GPT) family have achieved outstanding performances in a wide range of text generation tasks. However, the enormous model sizes have hindered their practical use…

Computation and Language · Computer Science 2024-04-24 Hang Shao , Bei Liu , Bo Xiao , Ke Zeng , Guanglu Wan , Yanmin Qian

The Hessian matrix (second derivatives) encodes far richer local curvature of the potential energy surface than energies and forces alone. However, training machine-learning interatomic potentials (MLIPs) with full Hessians is often…

This work presents a novel matrix-based method for constructing an approximation Hessian using only function evaluations. The method requires less computational power than interpolation-based methods and is easy to implement in matrix-based…

Numerical Analysis · Mathematics 2023-04-07 W. Hare , G. Jarry-Bolduc , C. Planiden

Automatic differentiation frameworks are optimized for exactly one thing: computing the average mini-batch gradient. Yet, other quantities such as the variance of the mini-batch gradients or many approximations to the Hessian can, in…

Machine Learning · Computer Science 2020-02-18 Felix Dangel , Frederik Kunstner , Philipp Hennig

The essential difficulty of gradient-based bilevel optimization using implicit differentiation is to estimate the inverse Hessian vector product with respect to neural network parameters. This paper proposes to tackle this problem by the…

Machine Learning · Computer Science 2023-02-21 Ryuichiro Hataya , Makoto Yamada

The lack of theoretical results for Layer Normalization and feedforward Hessians has left a gap in the study of Transformer optimization landscapes. We address this by deriving explicit second-order expressions for these components, thereby…

Machine Learning · Computer Science 2025-10-21 Egor Petrov , Nikita Kiselev , Vladislav Meshkov , Andrey Grabovoy

Deep metric learning algorithms have a wide variety of applications, but implementing these algorithms can be tedious and time consuming. PyTorch Metric Learning is an open source library that aims to remove this barrier for both…

Computer Vision and Pattern Recognition · Computer Science 2020-08-24 Kevin Musgrave , Serge Belongie , Ser-Nam Lim

This paper presents two methods for approximating a proper subset of the entries of a Hessian using only function evaluations. These approximations are obtained using the techniques called \emph{generalized simplex Hessian} and…

Numerical Analysis · Mathematics 2025-05-14 Gabriel Jarry-Bolduc , Chayne Planiden

Large Language Models (LLMs) have recently demonstrated remarkable performance in various Natural Language Processing (NLP) applications, such as sentiment analysis, content generation, and personalized recommendations. Despite their…

Computation and Language · Computer Science 2024-12-10 Mahaman Sanoussi Yahaya Alassan , Jessica López Espejel , Merieme Bouhandi , Walid Dahhane , El Hassane Ettifouri

We describe an exact algorithm to solve linear systems of the form $Hx=b$ where $H$ is the Hessian of a deep net. The method computes Hessian-inverse-vector products without storing the Hessian or its inverse. It requires time and storage…

Machine Learning · Computer Science 2026-01-15 Ali Rahimi

Given an optimization problem, the Hessian matrix and its eigenspectrum can be used in many ways, ranging from designing more efficient second-order algorithms to performing model analysis and regression diagnostics. When nonlinear models…

Machine Learning · Statistics 2021-03-18 Zhenyu Liao , Michael W. Mahoney

The use of Large Language Models (LLMs) for generating Automated Planning (AP) models has been widely explored; however, their application to Hierarchical Planning (HP) is still far from reaching the level of sophistication observed in…

Software Engineering · Computer Science 2025-11-25 Israel Puerta-Merino , Carlos Núñez-Molina , Pablo Mesejo , Juan Fernández-Olivares

Training large language models (LLMs) is a computationally intensive task, which is typically conducted in data centers with homogeneous high-performance GPUs. In this paper, we explore an alternative approach by deploying training…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-05-14 Ran Yan , Youhe Jiang , Xiaonan Nie , Fangcheng Fu , Bin Cui , Binhang Yuan
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