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Large language models (LLMs) are notorious for hallucinating, i.e., producing erroneous claims in their output. Such hallucinations can be dangerous, as occasional factual inaccuracies in the generated text might be obscured by the rest of…
Large Language Models (LLMs) are increasingly deployed to autonomously solve real-world tasks. A key ingredient for this is the LLM Function-Calling paradigm, a widely used approach for equipping LLMs with tool-use capabilities. However, an…
Reliable uncertainty quantification is critical in high-stakes applications, such as medical diagnosis, where confidently incorrect predictions can erode trust in automated decision-making systems. Traditional uncertainty quantification…
Atomistic simulations are an important tool in materials modeling. Interatomic potentials (IPs) are at the heart of such molecular models, and the accuracy of a model's predictions depends strongly on the choice of IP. Uncertainty…
Current critic-free RL methods for large reasoning models suffer from severe inefficiency when training on positive homogeneous prompts (where all rollouts are correct), resulting in waste of rollouts due to zero advantage estimates. We…
Techniques from artificial intelligence and machine learning are increasingly employed in nuclear theory, however, the uncertainties that arise from the complex parameter manifold encoded by the neural networks are often overlooked.…
Large Language Models (LLMs) have been transformative across many domains. However, hallucination, i.e., confidently outputting incorrect information, remains one of the leading challenges for LLMs. This raises the question of how to…
Uncertainty quantification has emerged as an effective approach to closed-book hallucination detection for LLMs, but existing methods are largely designed for short-form outputs and do not generalize well to long-form generation. We…
In this paper, we describe an open source Python toolkit named Uncertainty Quantification 360 (UQ360) for the uncertainty quantification of AI models. The goal of this toolkit is twofold: first, to provide a broad range of capabilities to…
In inverse problems, uncertainty quantification (UQ) deals with a probabilistic description of the solution nonuniqueness and data noise sensitivity. Setting seismic imaging into a Bayesian framework allows for a principled way of studying…
Epistemic uncertainty quantification (UQ) identifies where models lack knowledge. Traditional UQ methods, often based on Bayesian neural networks, are not suitable for pre-trained non-Bayesian models. Our study addresses quantifying…
Reliable uncertainty quantification is crucial for reinforcement learning (RL) in high-stakes settings. We propose a unified conformal prediction framework for infinite-horizon policy evaluation that constructs distribution-free prediction…
Uncertainty Quantification (UQ) is pivotal in enhancing the robustness, reliability, and interpretability of Machine Learning (ML) systems for healthcare, optimizing resources and improving patient care. Despite the emergence of ML-based…
Background and objective: Uncertainty quantification is a pivotal field that contributes to realizing reliable and robust systems. It becomes instrumental in fortifying safe decisions by providing complementary information, particularly…
Accurate estimation of uncertainty in deep learning is critical for deploying models in high-stakes domains such as medical diagnosis and autonomous decision-making, where overconfident predictions can lead to harmful outcomes. In practice,…
Although AI agents have demonstrated impressive capabilities in long-horizon reasoning, their reliability is severely hampered by the ``Spiral of Hallucination,'' where early epistemic errors propagate irreversibly. Existing methods face a…
The role of uncertainty quantification (UQ) in deep learning has become crucial with growing use of predictive models in high-risk applications. Though a large class of methods exists for measuring deep uncertainties, in practice, the…
We propose a method for training a deterministic deep model that can find and reject out of distribution data points at test time with a single forward pass. Our approach, deterministic uncertainty quantification (DUQ), builds upon ideas of…
The goals of this chapter are twofold. First, we wish to introduce molecular dynamics (MD) and uncertainty quantification (UQ) in a common setting in order to demonstrate how the latter can increase confidence in the former. In some cases,…
Inverse Uncertainty Quantification (UQ), or Bayesian calibration, is the process to quantify the uncertainties of random input parameters based on experimental data. The introduction of model discrepancy term is significant because…