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Accurate prediction of molecular metabolic stability (MS) is critical for drug research and development but remains challenging due to the complex interplay of molecular interactions. Despite recent advances in graph neural networks (GNNs)…

机器学习 · 计算机科学 2025-06-03 Peijin Guo , Minghui Li , Hewen Pan , Bowen Chen , Yang Wu , Zikang Guo , Leo Yu Zhang , Shengshan Hu , Shengqing Hu

Autonomous navigation in unstructured environments requires robots to assess terrain difficulty in real-time and plan paths that balance efficiency with safety. This thesis presents a traversability-aware navigation framework for the M4…

机器人学 · 计算机科学 2025-12-16 Hrigved Mahesh Suryawanshi

This paper is concerned with the reliable inference of optimal tree-approximations to the dependency structure of an unknown distribution generating data. The traditional approach to the problem measures the dependency strength between…

机器学习 · 计算机科学 2007-07-16 Marco Zaffalon , Marcus Hutter

Large language models (LLMs) are often deployed as powerful yet opaque systems, leaving open how their internal memory and "self-like" behavior should be governed in a principled and auditable way. The Artificial Age Score (AAS) was…

人工智能 · 计算机科学 2025-12-16 Seyma Yaman Kayadibi

Certified robustness in machine learning has primarily focused on adversarial perturbations of the input with a fixed attack budget for each point in the data distribution. In this work, we present provable robustness guarantees on the…

机器学习 · 计算机科学 2023-07-18 Aounon Kumar , Alexander Levine , Tom Goldstein , Soheil Feizi

A precise assessment of the risk of breast lesions can greatly lower it and assist physicians in choosing the best course of action. To categorise breast lesions, the majority of current computer-aided systems only use characteristics from…

图像与视频处理 · 电气工程与系统科学 2025-08-25 Muhaisin Tiyumba Nantogmah , Abdul-Barik Alhassan , Salamudeen Alhassan

When each edge device of a network only perceives a local part of the environment, collaborative inference across multiple devices is often needed to predict global properties of the environment. In safety-critical applications,…

机器学习 · 计算机科学 2025-04-29 Surojit Ganguli , Zeyu Zhou , Christopher G. Brinton , David I. Inouye

The rise of machine learning methods on heavily resource constrained devices requires not only the choice of a suitable model architecture for the target platform, but also the optimization of the chosen model with regard to execution time…

机器学习 · 计算机科学 2024-06-19 Lena Schmid , Daniel Biebert , Christian Hakert , Kuan-Hsun Chen , Michel Lang , Markus Pauly , Jian-Jia Chen

The computational prediction of atomistic structure is a long-standing problem in physics, chemistry, materials, and biology. Within conventional force-field or {\em ab initio} calculations, structure is determined through energy…

化学物理 · 物理学 2021-09-15 Dominik Lemm , Guido Falk von Rudorff , O. Anatole von Lilienfeld

Qualitative models provide crucial instruments for modelling complex biological systems. While advances in automated reasoning and symbolic encodings have enabled rigorous inference of these models from data, the process remains highly…

分子网络 · 定量生物学 2026-05-14 Ondřej Huvar , Nikola Beneš , Martin Jonáš , David Šafránek , Samuel Pastva

We introduce a reproducible, bias-resistant machine learning framework that integrates domain-informed feature engineering, nested cross-validation, and calibrated decision-threshold optimization for small-sample neuroimaging data.…

机器学习 · 计算机科学 2026-02-04 Jagan Mohan Reddy Dwarampudi , Jennifer L Purks , Joshua Wong , Renjie Hu , Tania Banerjee

Algorithmic verification of realistic systems to satisfy safety and other temporal requirements has suffered from poor scalability of the employed formal approaches. To design systems with rigorous guarantees, many approaches still rely on…

系统与控制 · 电气工程与系统科学 2024-03-18 Oliver Schön , Zhengang Zhong , Sadegh Soudjani

Deployments of artificial intelligence in medical diagnostics mandate not just accuracy and efficacy but also trust, emphasizing the need for explainability in machine decisions. The recent trend in automated medical image diagnostics leans…

计算机视觉与模式识别 · 计算机科学 2024-03-12 Ugur Demir , Debesh Jha , Zheyuan Zhang , Elif Keles , Bradley Allen , Aggelos K. Katsaggelos , Ulas Bagci

Armoured vehicles are specialized and complex pieces of machinery designed to operate in high-stress environments, often in combat or tactical situations. This study proposes a predictive maintenance-based ensemble system that aids in…

机器学习 · 计算机科学 2023-07-28 Prajit Sengupta , Anant Mehta , Prashant Singh Rana

Soft sensors are crucial in bridging autonomous systems' physical and digital realms, enhancing sensor fusion and perception. Instead of deploying soft sensors on the Cloud, this study shift towards employing on-device soft sensors,…

机器学习 · 计算机科学 2024-10-15 Tianheng Ling , Chao Qian , Gregor Schiele

Large Language Models (LLMs) exhibit nonlinear relationships between performance, cost, and token usage. This paper presents a quantitative study on structured prompting using BRAID (Bounded Reasoning for Au tonomous Inference and…

计算与语言 · 计算机科学 2025-12-19 Armağan Amcalar , Eyup Cinar

Recent studies have demonstrated advantages of information fusion based on sparsity models for multimodal classification. Among several sparsity models, tree-structured sparsity provides a flexible framework for extraction of…

计算机视觉与模式识别 · 计算机科学 2015-02-04 Soheil Bahrampour , Asok Ray , Nasser M. Nasrabadi , Kenneth W. Jenkins

Monte Carlo Tree Search (MCTS) has emerged as a powerful tool for decision-making in robotics, enabling efficient exploration of large search spaces. However, traditional MCTS methods struggle in environments characterized by high…

机器人学 · 计算机科学 2025-03-10 Xibai Wang

With the relentless growth of the wind industry, there is an imperious need to design automatic data-driven solutions for wind turbine maintenance. As structural health monitoring mainly relies on visual inspections, the first stage in any…

计算机视觉与模式识别 · 计算机科学 2023-06-27 Raül Pérez-Gonzalo , Andreas Espersen , Antonio Agudo

With the continuing advances in scientific instrumentation, scanning microscopes are now able to image physical systems with up to sub-atomic-level spatial resolutions and sub-picosecond time resolutions. Commensurately, they are generating…

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