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Conformal Prediction (CP) is a popular method for uncertainty quantification with machine learning models. While conformal prediction provides probabilistic guarantees regarding the coverage of the true label, these guarantees are agnostic…

Machine Learning · Computer Science 2025-10-21 Aditya T. Vadlamani , Anutam Srinivasan , Pranav Maneriker , Ali Payani , Srinivasan Parthasarathy

The proliferation of synthetic facial imagery has intensified the need for robust Open-World DeepFake Attribution (OW-DFA), which aims to attribute both known and unknown forgeries using labeled data for known types and unlabeled data…

Computer Vision and Pattern Recognition · Computer Science 2025-12-29 Haiyang Zheng , Nan Pu , Wenjing Li , Teng Long , Nicu Sebe , Zhun Zhong

Conformal prediction is a framework that provides valid uncertainty quantification for general models with exchangeable data. However, in the online learning and time-series settings, exchangeability is not satisfied. Existing online…

Machine Learning · Computer Science 2026-05-11 Yuheng Lai , Garvesh Raskutti

The protein chemical shifts holds a large amount of information about the 3-dimensional structure of the protein. A number of chemical shift predictors based on the relationship between structures resolved with X-ray crystallography and the…

Chemical Physics · Physics 2014-09-25 Anders S. Larsen

Ensuring that predicted probabilities align with observed frequencies is critical in high-stakes domains such as clinical decision support, autonomous driving and financial risk assessment. Existing calibration methods typically apply a…

Machine Learning · Computer Science 2026-05-26 Tomer Lavi , Bracha Shapira , Nadav Rappoport

In many operational settings, decision-makers must commit to actions before uncertainty resolves, but existing optimization tools rarely quantify how consistently a chosen decision remains optimal across plausible scenarios. This paper…

Machine Learning · Statistics 2025-12-18 Wenbin Zhou , Agni Orfanoudaki , Shixiang Zhu

The Forward-Forward (FF) algorithm presents a compelling, bio-inspired alternative to backpropagation. However, while efficient in training, it has a computationally prohibitive inference process that requires a separate forward pass for…

Machine Learning · Computer Science 2026-05-04 Shalini Sarode , Brian Moser , Joachim Folz , Federico Raue , Tobias Nauen , Stanislav Frolov , Andreas Dengel

Conformal prediction is a popular technique for constructing prediction intervals with distribution-free coverage guarantees. The coverage is marginal, meaning it only holds on average over the entire population but not necessarily for any…

Methodology · Statistics 2026-05-28 Yao Zhang , Emmanuel J. Candès

Conformal Prediction (CP) is a popular method for uncertainty quantification that converts a pretrained model's point prediction into a prediction set, with the set size reflecting the model's confidence. Although existing CP methods are…

Machine Learning · Computer Science 2025-08-18 Shuqi Liu , Jianguo Huang , Luke Ong

Safe deployment of deep neural networks in high-stake real-world applications requires theoretically sound uncertainty quantification. Conformal prediction (CP) is a principled framework for uncertainty quantification of deep models in the…

Machine Learning · Computer Science 2023-03-21 Subhankar Ghosh , Taha Belkhouja , Yan Yan , Janardhan Rao Doppa

Predicting drug-target affinity is fundamental to virtual screening and lead optimization. However, existing deep models often suffer from representation collapse in stringent cold-start regimes, where the scarcity of labels and domain…

Machine Learning · Statistics 2026-03-13 Yining Qian , Pengjie Wang , Yixiao Li , An-Yang Lu , Cheng Tan , Shuang Li , Lijun Liu

Conformal prediction is a distribution-free and model-agnostic uncertainty-quantification method that provides finite-sample prediction intervals with guaranteed coverage. In this work, for the first time, we apply conformal-prediction to…

Nuclear Theory · Physics 2026-02-02 Habib Yousefi Dezdarani , Ryan Curry , Alexandros Gezerlis

Accurate prediction of protein-ligand binding affinities is an essential challenge in structure-based drug design. Despite recent advances in data-driven methods for affinity prediction, their accuracy is still limited, partially because…

Biomolecules · Quantitative Biology 2024-09-04 Yaosen Min , Ye Wei , Peizhuo Wang , Xiaoting Wang , Han Li , Nian Wu , Stefan Bauer , Shuxin Zheng , Yu Shi , Yingheng Wang , Ji Wu , Dan Zhao , Jianyang Zeng

Although backpropagation is widely accepted as a training algorithm for artificial neural networks, researchers are always looking for inspiration from the brain to find ways with potentially better performance. Forward-Forward is a novel…

Computer Vision and Pattern Recognition · Computer Science 2025-12-02 Hossein Aghagolzadeh , Mehdi Ezoji

Credal predictors are models that are aware of epistemic uncertainty and produce a convex set of probabilistic predictions. They offer a principled way to quantify predictive epistemic uncertainty (EU) and have been shown to improve model…

Machine Learning · Computer Science 2026-02-27 Kaizheng Wang , Ghifari Adam Faza , Fabio Cuzzolin , Siu Lun Chau , David Moens , Hans Hallez

As artificial intelligence (AI) / machine learning (ML) gain widespread adoption, practitioners are increasingly seeking means to quantify and control the risk these systems incur. This challenge is especially salient when such systems have…

Machine Learning · Computer Science 2024-06-06 Drew Prinster , Samuel Stanton , Anqi Liu , Suchi Saria

Precision agriculture in general, and precision weeding in particular, have greatly benefited from the major advancements in deep learning and computer vision. A large variety of commercial robotic solutions are already available and…

Computer Vision and Pattern Recognition · Computer Science 2025-01-14 Paul Melki , Lionel Bombrun , Boubacar Diallo , Jérôme Dias , Jean-Pierre da Costa

Deep learning models are vulnerable to adversarial perturbations, raising important concerns for safety-critical deployment. Empirical defenses can achieve strong robustness in practice, but lack formal guarantees, motivating the need for…

Machine Learning · Computer Science 2026-05-26 Konstantinos Emmanouilidis , Tianjiao Ding , Nghia Nguyen , Nicolas Loizou , René Vidal

AlphaFold2 (AF2) has emerged in recent years as a groundbreaking innovation that has revolutionized several scientific fields, in particular structural biology, drug design and the elucidation of disease mechanisms. Many scientists now use…

Biomolecules · Quantitative Biology 2024-07-23 Ragousandirane Radjasandirane , Alexandre G. de Brevern

This paper introduces Fast Calibrated Explanations, a method designed for generating rapid, uncertainty-aware explanations for machine learning models. By incorporating perturbation techniques from ConformaSight - a global explanation…

Machine Learning · Computer Science 2024-10-29 Tuwe Löfström , Fatima Rabia Yapicioglu , Alessandra Stramiglio , Helena Löfström , Fabio Vitali