Related papers: CalPro: Prior-Aware Evidential--Conformal Predicti…

Accurate prediction of NMR chemical shifts can in principle help refine aqueous solution structure of proteins to the quality of X-ray structures. We report a new machine learning algorithm for protein chemical shift prediction that…

Modern convolutional neural networks (CNNs) are known to be overconfident in terms of their calibration on unseen input data. That is to say, they are more confident than they are accurate. This is undesirable if the probabilities predicted…

Physics-Informed Neural Networks (PINNs) have emerged as a powerful framework for solving PDEs, yet existing uncertainty quantification (UQ) approaches for PINNs generally lack rigorous statistical guarantees. In this work, we bridge this…

Conformal prediction (CP) produces prediction regions with finite-sample, distribution free coverage guarantees, but its interpretation as a quantitative uncertainty tool is often left implicit. We develop a category-theoretic approach that…

In interactive imitation learning (IL), uncertainty quantification offers a way for the learner (i.e. robot) to contend with distribution shifts encountered during deployment by actively seeking additional feedback from an expert (i.e.…

Conformal prediction (CP) is a framework to quantify uncertainty of machine learning classifiers including deep neural networks. Given a testing example and a trained classifier, CP produces a prediction set of candidate labels with a…

Surface reconstruction is a vital tool in a wide range of areas of medical image analysis and clinical research. Despite the fact that many methods have proposed solutions to the reconstruction problem, most, due to their deterministic…

MOTIVATION: Proteins fold into complex structures that are crucial for their biological functions. Experimental determination of protein structures is costly and therefore limited to a small fraction of all known proteins. Hence, different…

The inference of deep hierarchical models is problematic due to strong dependencies between the hierarchies. We investigate a specific transformation of the model parameters based on the multivariate distributional transform. This…

Proteins are central to biological systems, participating as building blocks across all forms of life. Despite advancements in understanding protein functions through protein sequence analysis, there remains potential for further…

We introduce Observation-aware Conformal Uncertainty Local-Calibration (OCULAR), a conformal prediction-based algorithm that uses perception information to provide uncertainty quantification guarantees for unseen test-time environments.…

In drug discovery, it is vital to confirm the predictions of pharmaceutical properties from computational models using costly wet-lab experiments. Hence, obtaining reliable uncertainty estimates is crucial for prioritizing drug molecules…

Deep learning has shown tremendous progress in a wide range of digital pathology and medical image classification tasks. Its integration into safe clinical decision-making support requires robust and reliable models. However, real-world…

Protein structure-based property prediction has emerged as a promising approach for various biological tasks, such as protein function prediction and sub-cellular location estimation. The existing methods highly rely on experimental protein…

Large pretrained foundation models demonstrate exceptional performance and, in some high-stakes applications, even surpass human experts. However, most of these models are currently evaluated primarily on prediction accuracy, overlooking…

Conformal prediction is a framework for uncertainty quantification that constructs prediction sets for previously unseen data, guaranteeing coverage of the true label with a specified probability. However, the efficiency of these prediction…

We advocate for a new statistical principle that combines the most desirable aspects of both parameter inference and density estimation. This leads us to the predictively oriented (PrO) posterior, which expresses uncertainty as a…

Simulation-based inference with neural posterior estimation (NPE) often yields overconfident and unreliable posteriors under limited simulation budgets. To address this, we propose DRO-NPE, a distributionally robust approach that replaces…

Deep neural networks have achieved remarkable success across a variety of tasks, yet they often suffer from unreliable probability estimates. As a result, they can be overconfident in their predictions. Conformal Prediction (CP) offers a…

Convolutional image classifiers can achieve high predictive accuracy, but quantifying their uncertainty remains an unresolved challenge, hindering their deployment in consequential settings. Existing uncertainty quantification techniques,…