Daily Papers

Though Large Language Models (LLMs) have demonstrated the powerful capabilities of few-shot learning through prompting methods, supervised training is still necessary for complex reasoning tasks. Because of their extensive parameters and memory consumption, both Parameter-Efficient Fine-Tuning (PEFT) methods and Memory-Efficient Fine-Tuning methods have been proposed for LLMs. Nevertheless, the issue of large annotated data consumption, the aim of Data-Efficient Fine-Tuning, remains unexplored. One obvious way is to combine the PEFT method with active learning. However, the experimental results show that such a combination is not trivial and yields inferior results. Through probe experiments, such observation might be explained by two main reasons: uncertainty gap and poor model calibration. Therefore, in this paper, we propose a novel approach to effectively integrate uncertainty-based active learning and LoRA. Specifically, for the uncertainty gap, we introduce a dynamic uncertainty measurement that combines the uncertainty of the base model and the uncertainty of the full model during the iteration of active learning. For poor model calibration, we incorporate the regularization method during LoRA training to keep the model from being over-confident, and the Monte-Carlo dropout mechanism is employed to enhance the uncertainty estimation. Experimental results show that the proposed approach outperforms existing baseline models on three complex reasoning tasks.

The pervasiveness of large language models and generative AI in online media has amplified the need for effective automated fact-checking to assist fact-checkers in tackling the increasing volume and sophistication of misinformation. The complex nature of fact-checking demands that automated fact-checking systems provide explanations that enable fact-checkers to scrutinise their outputs. However, it is unclear how these explanations should align with the decision-making and reasoning processes of fact-checkers to be effectively integrated into their workflows. Through semi-structured interviews with fact-checking professionals, we bridge this gap by: (i) providing an account of how fact-checkers assess evidence, make decisions, and explain their processes; (ii) examining how fact-checkers use automated tools in practice; and (iii) identifying fact-checker explanation requirements for automated fact-checking tools. The findings show unmet explanation needs and identify important criteria for replicable fact-checking explanations that trace the model's reasoning path, reference specific evidence, and highlight uncertainty and information gaps.

Anomaly detection is the task of identifying examples that do not behave as expected. Because anomalies are rare and unexpected events, collecting real anomalous examples is often challenging in several applications. In addition, learning an anomaly detector with limited (or no) anomalies often yields poor prediction performance. One option is to employ auxiliary synthetic anomalies to improve the model training. However, synthetic anomalies may be of poor quality: anomalies that are unrealistic or indistinguishable from normal samples may deteriorate the detector's performance. Unfortunately, no existing methods quantify the quality of auxiliary anomalies. We fill in this gap and propose the expected anomaly posterior (EAP), an uncertainty-based score function that measures the quality of auxiliary anomalies by quantifying the total uncertainty of an anomaly detector. Experimentally on 40 benchmark datasets of images and tabular data, we show that EAP outperforms 12 adapted data quality estimators in the majority of cases.

The proliferation of open-source Large Language Models (LLMs) from various institutions has highlighted the urgent need for comprehensive evaluation methods. However, current evaluation platforms, such as the widely recognized HuggingFace open LLM leaderboard, neglect a crucial aspect -- uncertainty, which is vital for thoroughly assessing LLMs. To bridge this gap, we introduce a new benchmarking approach for LLMs that integrates uncertainty quantification. Our examination involves eight LLMs (LLM series) spanning five representative natural language processing tasks. Additionally, we introduce an uncertainty-aware evaluation metric, UAcc, which takes into account both prediction accuracy and prediction uncertainty. Our findings reveal that: I) LLMs with higher accuracy may exhibit lower certainty; II) Larger-scale LLMs may display greater uncertainty compared to their smaller counterparts; and III) Instruction-finetuning tends to increase the uncertainty of LLMs. By taking uncertainty into account, our new UAcc metric can either amplify or diminish the relative improvement of one LLM over another and may even change the relative ranking of two LLMs. These results underscore the significance of incorporating uncertainty in the evaluation of LLMs.

When deploying machine learning models in high-stakes real-world environments such as health care, it is crucial to accurately assess the uncertainty concerning a model's prediction on abnormal inputs. However, there is a scarcity of literature analyzing this problem on medical data, especially on mixed-type tabular data such as Electronic Health Records. We close this gap by presenting a series of tests including a large variety of contemporary uncertainty estimation techniques, in order to determine whether they are able to identify out-of-distribution (OOD) patients. In contrast to previous work, we design tests on realistic and clinically relevant OOD groups, and run experiments on real-world medical data. We find that almost all techniques fail to achieve convincing results, partly disagreeing with earlier findings.

Calibrated uncertainty estimates in machine learning are crucial to many fields such as autonomous vehicles, medicine, and weather and climate forecasting. While there is extensive literature on uncertainty calibration for classification, the classification findings do not always translate to regression. As a result, modern models for predicting uncertainty in regression settings typically produce uncalibrated and overconfident estimates. To address these gaps, we present a calibration method for regression settings that does not assume a particular uncertainty distribution over the error: Calibrating Regression Uncertainty Distributions Empirically (CRUDE). CRUDE makes the weaker assumption that error distributions have a constant arbitrary shape across the output space, shifted by predicted mean and scaled by predicted standard deviation. We detail a theoretical connection between CRUDE and conformal inference. Across an extensive set of regression tasks, CRUDE demonstrates consistently sharper, better calibrated, and more accurate uncertainty estimates than state-of-the-art techniques.

The recent performance leap of Large Language Models (LLMs) opens up new opportunities across numerous industrial applications and domains. However, erroneous generations, such as false predictions, misinformation, and hallucination made by LLMs, have also raised severe concerns for the trustworthiness of LLMs', especially in safety-, security- and reliability-sensitive scenarios, potentially hindering real-world adoptions. While uncertainty estimation has shown its potential for interpreting the prediction risks made by general machine learning (ML) models, little is known about whether and to what extent it can help explore an LLM's capabilities and counteract its undesired behavior. To bridge the gap, in this paper, we initiate an exploratory study on the risk assessment of LLMs from the lens of uncertainty. In particular, we experiment with twelve uncertainty estimation methods and four LLMs on four prominent natural language processing (NLP) tasks to investigate to what extent uncertainty estimation techniques could help characterize the prediction risks of LLMs. Our findings validate the effectiveness of uncertainty estimation for revealing LLMs' uncertain/non-factual predictions. In addition to general NLP tasks, we extensively conduct experiments with four LLMs for code generation on two datasets. We find that uncertainty estimation can potentially uncover buggy programs generated by LLMs. Insights from our study shed light on future design and development for reliable LLMs, facilitating further research toward enhancing the trustworthiness of LLMs.

Synthetic data (SIM) drawn from simulators have emerged as a popular alternative for training models where acquiring annotated real-world images is difficult. However, transferring models trained on synthetic images to real-world applications can be challenging due to appearance disparities. A commonly employed solution to counter this SIM2REAL gap is unsupervised domain adaptation, where models are trained using labeled SIM data and unlabeled REAL data. Mispredictions made by such SIM2REAL adapted models are often associated with miscalibration - stemming from overconfident predictions on real data. In this paper, we introduce AUGCAL, a simple training-time patch for unsupervised adaptation that improves SIM2REAL adapted models by - (1) reducing overall miscalibration, (2) reducing overconfidence in incorrect predictions and (3) improving confidence score reliability by better guiding misclassification detection - all while retaining or improving SIM2REAL performance. Given a base SIM2REAL adaptation algorithm, at training time, AUGCAL involves replacing vanilla SIM images with strongly augmented views (AUG intervention) and additionally optimizing for a training time calibration loss on augmented SIM predictions (CAL intervention). We motivate AUGCAL using a brief analytical justification of how to reduce miscalibration on unlabeled REAL data. Through our experiments, we empirically show the efficacy of AUGCAL across multiple adaptation methods, backbones, tasks and shifts.

Without explicit feedback, humans can rapidly learn the meaning of words. Children can acquire a new word after just a few passive exposures, a process known as fast mapping. This word learning capability is believed to be the most fundamental building block of multimodal understanding and reasoning. Despite recent advancements in multimodal learning, a systematic and rigorous evaluation is still missing for human-like word learning in machines. To fill in this gap, we introduce the MachinE Word Learning (MEWL) benchmark to assess how machines learn word meaning in grounded visual scenes. MEWL covers human's core cognitive toolkits in word learning: cross-situational reasoning, bootstrapping, and pragmatic learning. Specifically, MEWL is a few-shot benchmark suite consisting of nine tasks for probing various word learning capabilities. These tasks are carefully designed to be aligned with the children's core abilities in word learning and echo the theories in the developmental literature. By evaluating multimodal and unimodal agents' performance with a comparative analysis of human performance, we notice a sharp divergence in human and machine word learning. We further discuss these differences between humans and machines and call for human-like few-shot word learning in machines.

Epistemic Uncertainty is a measure of the lack of knowledge of a learner which diminishes with more evidence. While existing work focuses on using the variance of the Bayesian posterior due to parameter uncertainty as a measure of epistemic uncertainty, we argue that this does not capture the part of lack of knowledge induced by model misspecification. We discuss how the excess risk, which is the gap between the generalization error of a predictor and the Bayes predictor, is a sound measure of epistemic uncertainty which captures the effect of model misspecification. We thus propose a principled framework for directly estimating the excess risk by learning a secondary predictor for the generalization error and subtracting an estimate of aleatoric uncertainty, i.e., intrinsic unpredictability. We discuss the merits of this novel measure of epistemic uncertainty, and highlight how it differs from variance-based measures of epistemic uncertainty and addresses its major pitfall. Our framework, Direct Epistemic Uncertainty Prediction (DEUP) is particularly interesting in interactive learning environments, where the learner is allowed to acquire novel examples in each round. Through a wide set of experiments, we illustrate how existing methods in sequential model optimization can be improved with epistemic uncertainty estimates from DEUP, and how DEUP can be used to drive exploration in reinforcement learning. We also evaluate the quality of uncertainty estimates from DEUP for probabilistic image classification and predicting synergies of drug combinations.

Drone-based vehicle detection aims at finding the vehicle locations and categories in an aerial image. It empowers smart city traffic management and disaster rescue. Researchers have made mount of efforts in this area and achieved considerable progress. Nevertheless, it is still a challenge when the objects are hard to distinguish, especially in low light conditions. To tackle this problem, we construct a large-scale drone-based RGB-Infrared vehicle detection dataset, termed DroneVehicle. Our DroneVehicle collects 28, 439 RGB-Infrared image pairs, covering urban roads, residential areas, parking lots, and other scenarios from day to night. Due to the great gap between RGB and infrared images, cross-modal images provide both effective information and redundant information. To address this dilemma, we further propose an uncertainty-aware cross-modality vehicle detection (UA-CMDet) framework to extract complementary information from cross-modal images, which can significantly improve the detection performance in low light conditions. An uncertainty-aware module (UAM) is designed to quantify the uncertainty weights of each modality, which is calculated by the cross-modal Intersection over Union (IoU) and the RGB illumination value. Furthermore, we design an illumination-aware cross-modal non-maximum suppression algorithm to better integrate the modal-specific information in the inference phase. Extensive experiments on the DroneVehicle dataset demonstrate the flexibility and effectiveness of the proposed method for crossmodality vehicle detection. The dataset can be download from https://github.com/VisDrone/DroneVehicle.

Retrieval Augmented Generation (RAG) improves correctness of Question Answering (QA) and addresses hallucinations in Large Language Models (LLMs), yet greatly increase computational costs. Besides, RAG is not always needed as may introduce irrelevant information. Recent adaptive retrieval methods integrate LLMs' intrinsic knowledge with external information appealing to LLM self-knowledge, but they often neglect efficiency evaluations and comparisons with uncertainty estimation techniques. We bridge this gap by conducting a comprehensive analysis of 35 adaptive retrieval methods, including 8 recent approaches and 27 uncertainty estimation techniques, across 6 datasets using 10 metrics for QA performance, self-knowledge, and efficiency. Our findings show that uncertainty estimation techniques often outperform complex pipelines in terms of efficiency and self-knowledge, while maintaining comparable QA performance.

Empowering large language models to accurately express confidence in their answers is essential for trustworthy decision-making. Previous confidence elicitation methods, which primarily rely on white-box access to internal model information or model fine-tuning, have become less suitable for LLMs, especially closed-source commercial APIs. This leads to a growing need to explore the untapped area of black-box approaches for LLM uncertainty estimation. To better break down the problem, we define a systematic framework with three components: prompting strategies for eliciting verbalized confidence, sampling methods for generating multiple responses, and aggregation techniques for computing consistency. We then benchmark these methods on two key tasks-confidence calibration and failure prediction-across five types of datasets (e.g., commonsense and arithmetic reasoning) and five widely-used LLMs including GPT-4 and LLaMA 2 Chat. Our analysis uncovers several key insights: 1) LLMs, when verbalizing their confidence, tend to be overconfident, potentially imitating human patterns of expressing confidence. 2) As model capability scales up, both calibration and failure prediction performance improve. 3) Employing our proposed strategies, such as human-inspired prompts, consistency among multiple responses, and better aggregation strategies can help mitigate this overconfidence from various perspectives. 4) Comparisons with white-box methods indicate that while white-box methods perform better, the gap is narrow, e.g., 0.522 to 0.605 in AUROC. Despite these advancements, none of these techniques consistently outperform others, and all investigated methods struggle in challenging tasks, such as those requiring professional knowledge, indicating significant scope for improvement. We believe this study can serve as a strong baseline and provide insights for eliciting confidence in black-box LLMs.

Predicting attention regions of interest is an important yet challenging task for self-driving systems. Existing methodologies rely on large-scale labeled traffic datasets that are labor-intensive to obtain. Besides, the huge domain gap between natural scenes and traffic scenes in current datasets also limits the potential for model training. To address these challenges, we are the first to introduce an unsupervised way to predict self-driving attention by uncertainty modeling and driving knowledge integration. Our approach's Uncertainty Mining Branch (UMB) discovers commonalities and differences from multiple generated pseudo-labels achieved from models pre-trained on natural scenes by actively measuring the uncertainty. Meanwhile, our Knowledge Embedding Block (KEB) bridges the domain gap by incorporating driving knowledge to adaptively refine the generated pseudo-labels. Quantitative and qualitative results with equivalent or even more impressive performance compared to fully-supervised state-of-the-art approaches across all three public datasets demonstrate the effectiveness of the proposed method and the potential of this direction. The code will be made publicly available.

We investigate composed image retrieval with text feedback. Users gradually look for the target of interest by moving from coarse to fine-grained feedback. However, existing methods merely focus on the latter, i.e., fine-grained search, by harnessing positive and negative pairs during training. This pair-based paradigm only considers the one-to-one distance between a pair of specific points, which is not aligned with the one-to-many coarse-grained retrieval process and compromises the recall rate. In an attempt to fill this gap, we introduce a unified learning approach to simultaneously modeling the coarse- and fine-grained retrieval by considering the multi-grained uncertainty. The key idea underpinning the proposed method is to integrate fine- and coarse-grained retrieval as matching data points with small and large fluctuations, respectively. Specifically, our method contains two modules: uncertainty modeling and uncertainty regularization. (1) The uncertainty modeling simulates the multi-grained queries by introducing identically distributed fluctuations in the feature space. (2) Based on the uncertainty modeling, we further introduce uncertainty regularization to adapt the matching objective according to the fluctuation range. Compared with existing methods, the proposed strategy explicitly prevents the model from pushing away potential candidates in the early stage, and thus improves the recall rate. On the three public datasets, i.e., FashionIQ, Fashion200k, and Shoes, the proposed method has achieved +4.03%, +3.38%, and +2.40% Recall@50 accuracy over a strong baseline, respectively.

Uncertainty estimation is an essential and heavily-studied component for the reliable application of semantic segmentation methods. While various studies exist claiming methodological advances on the one hand, and successful application on the other hand, the field is currently hampered by a gap between theory and practice leaving fundamental questions unanswered: Can data-related and model-related uncertainty really be separated in practice? Which components of an uncertainty method are essential for real-world performance? Which uncertainty method works well for which application? In this work, we link this research gap to a lack of systematic and comprehensive evaluation of uncertainty methods. Specifically, we identify three key pitfalls in current literature and present an evaluation framework that bridges the research gap by providing 1) a controlled environment for studying data ambiguities as well as distribution shifts, 2) systematic ablations of relevant method components, and 3) test-beds for the five predominant uncertainty applications: OoD-detection, active learning, failure detection, calibration, and ambiguity modeling. Empirical results on simulated as well as real-world data demonstrate how the proposed framework is able to answer the predominant questions in the field revealing for instance that 1) separation of uncertainty types works on simulated data but does not necessarily translate to real-world data, 2) aggregation of scores is a crucial but currently neglected component of uncertainty methods, 3) While ensembles are performing most robustly across the different downstream tasks and settings, test-time augmentation often constitutes a light-weight alternative. Code is at: https://github.com/IML-DKFZ/values

Diffusion models achieve great success in generating diverse and high-fidelity images. The performance improvements come with low generation speed per image, which hinders the application diffusion models in real-time scenarios. While some certain predictions benefit from the full computation of the model in each sample iteration, not every iteration requires the same amount of computation, potentially leading to computation waste. In this work, we propose DeeDiff, an early exiting framework that adaptively allocates computation resources in each sampling step to improve the generation efficiency of diffusion models. Specifically, we introduce a timestep-aware uncertainty estimation module (UEM) for diffusion models which is attached to each intermediate layer to estimate the prediction uncertainty of each layer. The uncertainty is regarded as the signal to decide if the inference terminates. Moreover, we propose uncertainty-aware layer-wise loss to fill the performance gap between full models and early-exited models. With such loss strategy, our model is able to obtain comparable results as full-layer models. Extensive experiments of class-conditional, unconditional, and text-guided generation on several datasets show that our method achieves state-of-the-art performance and efficiency trade-off compared with existing early exiting methods on diffusion models. More importantly, our method even brings extra benefits to baseline models and obtains better performance on CIFAR-10 and Celeb-A datasets. Full code and model are released for reproduction.

Instance segmentation on 3D point clouds (3DIS) is a longstanding challenge in computer vision, where state-of-the-art methods are mainly based on full supervision. As annotating ground truth dense instance masks is tedious and expensive, solving 3DIS with weak supervision has become more practical. In this paper, we propose GaPro, a new instance segmentation for 3D point clouds using axis-aligned 3D bounding box supervision. Our two-step approach involves generating pseudo labels from box annotations and training a 3DIS network with the resulting labels. Additionally, we employ the self-training strategy to improve the performance of our method further. We devise an effective Gaussian Process to generate pseudo instance masks from the bounding boxes and resolve ambiguities when they overlap, resulting in pseudo instance masks with their uncertainty values. Our experiments show that GaPro outperforms previous weakly supervised 3D instance segmentation methods and has competitive performance compared to state-of-the-art fully supervised ones. Furthermore, we demonstrate the robustness of our approach, where we can adapt various state-of-the-art fully supervised methods to the weak supervision task by using our pseudo labels for training. The source code and trained models are available at https://github.com/VinAIResearch/GaPro.

Large language models (LLMs) have demonstrated remarkable capabilities across various tasks but still face challenges such as hallucinations. One potential reason for hallucinations is the lack of relevant knowledge or context. Thus, a promising solution to mitigate this issue involves instructing LLMs to respond with "I do not know" when a question falls outside their knowledge domain or the provided context. However, in this work, we observed that LLMs struggle to admit their lack of knowledge, primarily due to existing instruction datasets designed to encourage specific answers. To improve large language models' capability to recognize the boundaries of their knowledge, we propose a novel approach called uncertainty-sensitive tuning. This method involves two-stage training designed for uncertainty recognition and prompt-sensitive activation. In the first stage, we guide the LLM to reject unknown questions. In the second stage, we recover the decreased performance in QA tasks by incorporating designed causal instructions. By leveraging this method, we aim to enhance the model's ability to identify areas of uncertainty. The experimental results demonstrate that our proposed uncertainty-sensitive tuning method significantly improves the performance of the Llama2-chat-7B model. Specifically, it achieves a substantial 34.7% improvement in handling questions involving knowledge gaps compared to the original model. Moreover, our approach outperforms GPT-4, exhibiting a 9.4% increase in overall performance. We open-source the model and code on GitHub.

Uncertainty quantification (UQ) is a perspective approach to detecting Large Language Model (LLM) hallucinations and low quality output. In this work, we address one of the challenges of UQ in generation tasks that arises from the conditional dependency between the generation steps of an LLM. We propose to learn this dependency from data. We train a regression model, which target variable is the gap between the conditional and the unconditional generation confidence. During LLM inference, we use this learned conditional dependency model to modulate the uncertainty of the current generation step based on the uncertainty of the previous step. Our experimental evaluation on nine datasets and three LLMs shows that the proposed method is highly effective for uncertainty quantification, achieving substantial improvements over rivaling approaches.

Modern deep neural networks can achieve high accuracy when the training distribution and test distribution are identically distributed, but this assumption is frequently violated in practice. When the train and test distributions are mismatched, accuracy can plummet. Currently there are few techniques that improve robustness to unforeseen data shifts encountered during deployment. In this work, we propose a technique to improve the robustness and uncertainty estimates of image classifiers. We propose AugMix, a data processing technique that is simple to implement, adds limited computational overhead, and helps models withstand unforeseen corruptions. AugMix significantly improves robustness and uncertainty measures on challenging image classification benchmarks, closing the gap between previous methods and the best possible performance in some cases by more than half.

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 the output being generally factual, making it extremely hard for the users to spot them. Current services that leverage LLMs usually do not provide any means for detecting unreliable generations. Here, we aim to bridge this gap. In particular, we propose a novel fact-checking and hallucination detection pipeline based on token-level uncertainty quantification. Uncertainty scores leverage information encapsulated in the output of a neural network or its layers to detect unreliable predictions, and we show that they can be used to fact-check the atomic claims in the LLM output. Moreover, we present a novel token-level uncertainty quantification method that removes the impact of uncertainty about what claim to generate on the current step and what surface form to use. Our method Claim Conditioned Probability (CCP) measures only the uncertainty of particular claim value expressed by the model. Experiments on the task of biography generation demonstrate strong improvements for CCP compared to the baselines for six different LLMs and three languages. Human evaluation reveals that the fact-checking pipeline based on uncertainty quantification is competitive with a fact-checking tool that leverages external knowledge.

Safe deployment of graph neural networks (GNNs) under distribution shift requires models to provide accurate confidence indicators (CI). However, while it is well-known in computer vision that CI quality diminishes under distribution shift, this behavior remains understudied for GNNs. Hence, we begin with a case study on CI calibration under controlled structural and feature distribution shifts and demonstrate that increased expressivity or model size do not always lead to improved CI performance. Consequently, we instead advocate for the use of epistemic uncertainty quantification (UQ) methods to modulate CIs. To this end, we propose G-DeltaUQ, a new single model UQ method that extends the recently proposed stochastic centering framework to support structured data and partial stochasticity. Evaluated across covariate, concept, and graph size shifts, G-DeltaUQ not only outperforms several popular UQ methods in obtaining calibrated CIs, but also outperforms alternatives when CIs are used for generalization gap prediction or OOD detection. Overall, our work not only introduces a new, flexible GNN UQ method, but also provides novel insights into GNN CIs on safety-critical tasks.

We study linear contextual bandits in the misspecified setting, where the expected reward function can be approximated by a linear function class up to a bounded misspecification level zeta>0. We propose an algorithm based on a novel data selection scheme, which only selects the contextual vectors with large uncertainty for online regression. We show that, when the misspecification level zeta is dominated by tilde O (Delta / d) with Delta being the minimal sub-optimality gap and d being the dimension of the contextual vectors, our algorithm enjoys the same gap-dependent regret bound tilde O (d^2/Delta) as in the well-specified setting up to logarithmic factors. In addition, we show that an existing algorithm SupLinUCB (Chu et al., 2011) can also achieve a gap-dependent constant regret bound without the knowledge of sub-optimality gap Delta. Together with a lower bound adapted from Lattimore et al. (2020), our result suggests an interplay between misspecification level and the sub-optimality gap: (1) the linear contextual bandit model is efficiently learnable when zeta leq tilde O(Delta / d); and (2) it is not efficiently learnable when zeta geq tilde Omega({Delta} / {d}). Experiments on both synthetic and real-world datasets corroborate our theoretical results.

Despite increasingly fluent, relevant, and coherent language generation, major gaps remain between how humans and machines use language. We argue that a key dimension that is missing from our understanding of language models (LMs) is the model's ability to interpret and generate expressions of uncertainty. Whether it be the weatherperson announcing a chance of rain or a doctor giving a diagnosis, information is often not black-and-white and expressions of uncertainty provide nuance to support human-decision making. The increasing deployment of LMs in the wild motivates us to investigate whether LMs are capable of interpreting expressions of uncertainty and how LMs' behaviors change when learning to emit their own expressions of uncertainty. When injecting expressions of uncertainty into prompts (e.g., "I think the answer is..."), we discover that GPT3's generations vary upwards of 80% in accuracy based on the expression used. We analyze the linguistic characteristics of these expressions and find a drop in accuracy when naturalistic expressions of certainty are present. We find similar effects when teaching models to emit their own expressions of uncertainty, where model calibration suffers when teaching models to emit certainty rather than uncertainty. Together, these results highlight the challenges of building LMs that interpret and generate trustworthy expressions of uncertainty.

Large Language Models (LLMs) are increasingly becoming ubiquitous, yet their ability to reason about and retain temporal information remains limited. This hinders their application in real-world scenarios where understanding the sequential nature of events is crucial. This paper experiments with state-of-the-art models on a novel, large-scale temporal dataset, TempUN, to reveal significant limitations in temporal retention and reasoning abilities. Interestingly, closed-source models indicate knowledge gaps more frequently, potentially suggesting a trade-off between uncertainty awareness and incorrect responses. Further, exploring various fine-tuning approaches yielded no major performance improvements. The associated dataset and code are available at the following URL (https://github.com/lingoiitgn/TempUN).

Generative retrieval models encode pointers to information in a corpus as an index within the model's parameters. These models serve as part of a larger pipeline, where retrieved information conditions generation for knowledge-intensive NLP tasks. However, we identify two limitations: the generative retrieval does not account for contextual information. Secondly, the retrieval can't be tuned for the downstream readers as decoding the page title is a non-differentiable operation. This paper introduces Re3val, trained with generative reranking and reinforcement learning using limited data. Re3val leverages context acquired via Dense Passage Retrieval to rerank the retrieved page titles and utilizes REINFORCE to maximize rewards generated by constrained decoding. Additionally, we generate questions from our pre-training dataset to mitigate epistemic uncertainty and bridge the domain gap between the pre-training and fine-tuning datasets. Subsequently, we extract and rerank contexts from the KILT database using the rerank page titles. Upon grounding the top five reranked contexts, Re3val demonstrates the Top 1 KILT scores compared to all other generative retrieval models across five KILT datasets.

Dueling bandits is a prominent framework for decision-making involving preferential feedback, a valuable feature that fits various applications involving human interaction, such as ranking, information retrieval, and recommendation systems. While substantial efforts have been made to minimize the cumulative regret in dueling bandits, a notable gap in the current research is the absence of regret bounds that account for the inherent uncertainty in pairwise comparisons between the dueling arms. Intuitively, greater uncertainty suggests a higher level of difficulty in the problem. To bridge this gap, this paper studies the problem of contextual dueling bandits, where the binary comparison of dueling arms is generated from a generalized linear model (GLM). We propose a new SupLinUCB-type algorithm that enjoys computational efficiency and a variance-aware regret bound tilde Obig(dsum_{t=1^Tsigma_t^2} + dbig), where sigma_t is the variance of the pairwise comparison in round t, d is the dimension of the context vectors, and T is the time horizon. Our regret bound naturally aligns with the intuitive expectation in scenarios where the comparison is deterministic, the algorithm only suffers from an tilde O(d) regret. We perform empirical experiments on synthetic data to confirm the advantage of our method over previous variance-agnostic algorithms.

We show that a GPT-3 model can learn to express uncertainty about its own answers in natural language -- without use of model logits. When given a question, the model generates both an answer and a level of confidence (e.g. "90% confidence" or "high confidence"). These levels map to probabilities that are well calibrated. The model also remains moderately calibrated under distribution shift, and is sensitive to uncertainty in its own answers, rather than imitating human examples. To our knowledge, this is the first time a model has been shown to express calibrated uncertainty about its own answers in natural language. For testing calibration, we introduce the CalibratedMath suite of tasks. We compare the calibration of uncertainty expressed in words ("verbalized probability") to uncertainty extracted from model logits. Both kinds of uncertainty are capable of generalizing calibration under distribution shift. We also provide evidence that GPT-3's ability to generalize calibration depends on pre-trained latent representations that correlate with epistemic uncertainty over its answers.

Applying a machine learning model for decision-making in the real world requires to distinguish what the model knows from what it does not. A critical factor in assessing the knowledge of a model is to quantify its predictive uncertainty. Predictive uncertainty is commonly measured by the entropy of the Bayesian model average (BMA) predictive distribution. Yet, the properness of this current measure of predictive uncertainty was recently questioned. We provide new insights regarding those limitations. Our analyses show that the current measure erroneously assumes that the BMA predictive distribution is equivalent to the predictive distribution of the true model that generated the dataset. Consequently, we introduce a theoretically grounded measure to overcome these limitations. We experimentally verify the benefits of our introduced measure of predictive uncertainty. We find that our introduced measure behaves more reasonably in controlled synthetic tasks. Moreover, our evaluations on ImageNet demonstrate that our introduced measure is advantageous in real-world applications utilizing predictive uncertainty.

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or whether a patient has died or not), because the ground-truth probabilities of the events of interest are typically unknown. The problem is therefore analogous to binary classification, with the difference that the objective is to estimate probabilities rather than predicting the specific outcome. This work investigates probability estimation from high-dimensional data using deep neural networks. There exist several methods to improve the probabilities generated by these models but they mostly focus on model (epistemic) uncertainty. For problems with inherent uncertainty, it is challenging to evaluate performance without access to ground-truth probabilities. To address this, we build a synthetic dataset to study and compare different computable metrics. We evaluate existing methods on the synthetic data as well as on three real-world probability estimation tasks, all of which involve inherent uncertainty: precipitation forecasting from radar images, predicting cancer patient survival from histopathology images, and predicting car crashes from dashcam videos. We also give a theoretical analysis of a model for high-dimensional probability estimation which reproduces several of the phenomena evinced in our experiments. Finally, we propose a new method for probability estimation using neural networks, which modifies the training process to promote output probabilities that are consistent with empirical probabilities computed from the data. The method outperforms existing approaches on most metrics on the simulated as well as real-world data.

In the past couple of years, various approaches to representing and quantifying different types of predictive uncertainty in machine learning, notably in the setting of classification, have been proposed on the basis of second-order probability distributions, i.e., predictions in the form of distributions on probability distributions. A completely conclusive solution has not yet been found, however, as shown by recent criticisms of commonly used uncertainty measures associated with second-order distributions, identifying undesirable theoretical properties of these measures. In light of these criticisms, we propose a set of formal criteria that meaningful uncertainty measures for predictive uncertainty based on second-order distributions should obey. Moreover, we provide a general framework for developing uncertainty measures to account for these criteria, and offer an instantiation based on the Wasserstein distance, for which we prove that all criteria are satisfied.

Despite improvements in performances on different natural language generation tasks, deep neural models are prone to hallucinating facts that are incorrect or nonexistent. Different hypotheses are proposed and examined separately for different tasks, but no systematic explanations are available across these tasks. In this study, we draw connections between hallucinations and predictive uncertainty in conditional language generation. We investigate their relationship in both image captioning and data-to-text generation and propose a simple extension to beam search to reduce hallucination. Our analysis shows that higher predictive uncertainty corresponds to a higher chance of hallucination. Epistemic uncertainty is more indicative of hallucination than aleatoric or total uncertainties. It helps to achieve better results of trading performance in standard metric for less hallucination with the proposed beam search variant.

We explore uncertainty quantification in large language models (LLMs), with the goal to identify when uncertainty in responses given a query is large. We simultaneously consider both epistemic and aleatoric uncertainties, where the former comes from the lack of knowledge about the ground truth (such as about facts or the language), and the latter comes from irreducible randomness (such as multiple possible answers). In particular, we derive an information-theoretic metric that allows to reliably detect when only epistemic uncertainty is large, in which case the output of the model is unreliable. This condition can be computed based solely on the output of the model obtained simply by some special iterative prompting based on the previous responses. Such quantification, for instance, allows to detect hallucinations (cases when epistemic uncertainty is high) in both single- and multi-answer responses. This is in contrast to many standard uncertainty quantification strategies (such as thresholding the log-likelihood of a response) where hallucinations in the multi-answer case cannot be detected. We conduct a series of experiments which demonstrate the advantage of our formulation. Further, our investigations shed some light on how the probabilities assigned to a given output by an LLM can be amplified by iterative prompting, which might be of independent interest.

Identifying how much a model {p}_{theta}(Y|X) knows about the stochastic real-world process p(Y|X) it was trained on is important to ensure it avoids producing incorrect or "hallucinated" answers or taking unsafe actions. But this is difficult for generative models because probabilistic predictions do not distinguish between per-response noise (aleatoric uncertainty) and lack of knowledge about the process (epistemic uncertainty), and existing epistemic uncertainty quantification techniques tend to be overconfident when the model underfits. We propose a general strategy for teaching a model to both approximate p(Y|X) and also estimate the remaining gaps between {p}_{theta}(Y|X) and p(Y|X): train it to predict pairs of independent responses drawn from the true conditional distribution, allow it to "cheat" by observing one response while predicting the other, then measure how much it cheats. Remarkably, we prove that being good at cheating (i.e. cheating whenever it improves your prediction) is equivalent to being second-order calibrated, a principled extension of ordinary calibration that allows us to construct provably-correct frequentist confidence intervals for p(Y|X) and detect incorrect responses with high probability. We demonstrate empirically that our approach accurately estimates how much models don't know across ambiguous image classification, (synthetic) language modeling, and partially-observable navigation tasks, outperforming existing techniques.

Predictions made by deep learning models are prone to data perturbations, adversarial attacks, and out-of-distribution inputs. To build a trusted AI system, it is therefore critical to accurately quantify the prediction uncertainties. While current efforts focus on improving uncertainty quantification accuracy and efficiency, there is a need to identify uncertainty sources and take actions to mitigate their effects on predictions. Therefore, we propose to develop explainable and actionable Bayesian deep learning methods to not only perform accurate uncertainty quantification but also explain the uncertainties, identify their sources, and propose strategies to mitigate the uncertainty impacts. Specifically, we introduce a gradient-based uncertainty attribution method to identify the most problematic regions of the input that contribute to the prediction uncertainty. Compared to existing methods, the proposed UA-Backprop has competitive accuracy, relaxed assumptions, and high efficiency. Moreover, we propose an uncertainty mitigation strategy that leverages the attribution results as attention to further improve the model performance. Both qualitative and quantitative evaluations are conducted to demonstrate the effectiveness of our proposed methods.

Monitoring machine learning models once they are deployed is challenging. It is even more challenging to decide when to retrain models in real-case scenarios when labeled data is beyond reach, and monitoring performance metrics becomes unfeasible. In this work, we use non-parametric bootstrapped uncertainty estimates and SHAP values to provide explainable uncertainty estimation as a technique that aims to monitor the deterioration of machine learning models in deployment environments, as well as determine the source of model deterioration when target labels are not available. Classical methods are purely aimed at detecting distribution shift, which can lead to false positives in the sense that the model has not deteriorated despite a shift in the data distribution. To estimate model uncertainty we construct prediction intervals using a novel bootstrap method, which improves upon the work of Kumar & Srivastava (2012). We show that both our model deterioration detection system as well as our uncertainty estimation method achieve better performance than the current state-of-the-art. Finally, we use explainable AI techniques to gain an understanding of the drivers of model deterioration. We release an open source Python package, doubt, which implements our proposed methods, as well as the code used to reproduce our experiments.

Uncertainty quantification has received increasing attention in machine learning in the recent past. In particular, a distinction between aleatoric and epistemic uncertainty has been found useful in this regard. The latter refers to the learner's (lack of) knowledge and appears to be especially difficult to measure and quantify. In this paper, we analyse a recent proposal based on the idea of a second-order learner, which yields predictions in the form of distributions over probability distributions. While standard (first-order) learners can be trained to predict accurate probabilities, namely by minimising suitable loss functions on sample data, we show that loss minimisation does not work for second-order predictors: The loss functions proposed for inducing such predictors do not incentivise the learner to represent its epistemic uncertainty in a faithful way.

Domain generalization (DG) aims to tackle the distribution shift between training domains and unknown target domains. Generating new domains is one of the most effective approaches, yet its performance gain depends on the distribution discrepancy between the generated and target domains. Distributionally robust optimization is promising to tackle distribution discrepancy by exploring domains in an uncertainty set. However, the uncertainty set may be overwhelmingly large, leading to low-confidence prediction in DG. It is because a large uncertainty set could introduce domains containing semantically different factors from training domains. To address this issue, we propose to perform a moderately distributional exploration (MODE) for domain generalization. Specifically, MODE performs distribution exploration in an uncertainty subset that shares the same semantic factors with the training domains. We show that MODE can endow models with provable generalization performance on unknown target domains. The experimental results show that MODE achieves competitive performance compared to state-of-the-art baselines.

Large Language Models (LLMs) often generate outputs that lack grounding in real-world facts, a phenomenon known as hallucinations. Prior research has associated hallucinations with model uncertainty, leveraging this relationship for hallucination detection and mitigation. In this paper, we challenge the underlying assumption that all hallucinations are associated with uncertainty. Using knowledge detection and uncertainty measurement methods, we demonstrate that models can hallucinate with high certainty even when they have the correct knowledge. We further show that high-certainty hallucinations are consistent across models and datasets, distinctive enough to be singled out, and challenge existing mitigation methods. Our findings reveal an overlooked aspect of hallucinations, emphasizing the need to understand their origins and improve mitigation strategies to enhance LLM safety. The code is available at https://github.com/technion-cs-nlp/Trust_me_Im_wrong .

Widely deployed large language models (LLMs) can produce convincing yet incorrect outputs, potentially misleading users who may rely on them as if they were correct. To reduce such overreliance, there have been calls for LLMs to communicate their uncertainty to end users. However, there has been little empirical work examining how users perceive and act upon LLMs' expressions of uncertainty. We explore this question through a large-scale, pre-registered, human-subject experiment (N=404) in which participants answer medical questions with or without access to responses from a fictional LLM-infused search engine. Using both behavioral and self-reported measures, we examine how different natural language expressions of uncertainty impact participants' reliance, trust, and overall task performance. We find that first-person expressions (e.g., "I'm not sure, but...") decrease participants' confidence in the system and tendency to agree with the system's answers, while increasing participants' accuracy. An exploratory analysis suggests that this increase can be attributed to reduced (but not fully eliminated) overreliance on incorrect answers. While we observe similar effects for uncertainty expressed from a general perspective (e.g., "It's not clear, but..."), these effects are weaker and not statistically significant. Our findings suggest that using natural language expressions of uncertainty may be an effective approach for reducing overreliance on LLMs, but that the precise language used matters. This highlights the importance of user testing before deploying LLMs at scale.

In many real-world applications, deep neural networks are retrained from scratch as a dataset grows in size. Given the computational expense for retraining networks, it has been argued that continual learning could make updating networks more efficient. An obstacle to achieving this goal is the stability gap, which refers to an observation that when updating on new data, performance on previously learned data degrades before recovering. Addressing this problem would enable learning new data with fewer network updates, resulting in increased computational efficiency. We study how to mitigate the stability gap. We test a variety of hypotheses to understand why the stability gap occurs. This leads us to discover a method that vastly reduces this gap. In large-scale class incremental learning experiments, we are able to significantly reduce the number of network updates needed for continual learning. Our work has the potential to advance the state-of-the-art in continual learning for real-world applications along with reducing the carbon footprint required to maintain updated neural networks.

High-quality calibrated uncertainty estimates are crucial for numerous real-world applications, especially for deep learning-based deployed ML systems. While Bayesian deep learning techniques allow uncertainty estimation, training them with large-scale datasets is an expensive process that does not always yield models competitive with non-Bayesian counterparts. Moreover, many of the high-performing deep learning models that are already trained and deployed are non-Bayesian in nature and do not provide uncertainty estimates. To address these issues, we propose BayesCap that learns a Bayesian identity mapping for the frozen model, allowing uncertainty estimation. BayesCap is a memory-efficient method that can be trained on a small fraction of the original dataset, enhancing pretrained non-Bayesian computer vision models by providing calibrated uncertainty estimates for the predictions without (i) hampering the performance of the model and (ii) the need for expensive retraining the model from scratch. The proposed method is agnostic to various architectures and tasks. We show the efficacy of our method on a wide variety of tasks with a diverse set of architectures, including image super-resolution, deblurring, inpainting, and crucial application such as medical image translation. Moreover, we apply the derived uncertainty estimates to detect out-of-distribution samples in critical scenarios like depth estimation in autonomous driving. Code is available at https://github.com/ExplainableML/BayesCap.

This research introduces a novel evaluation framework designed to assess large language models' (LLMs) ability to acknowledge uncertainty on 675 fundamentally unsolvable problems. Using a curated dataset of graduate-level grand challenge questions with intentionally unknowable answers, we evaluated twelve state-of-the-art LLMs, including both open and closed-source models, on their propensity to admit ignorance rather than generate plausible but incorrect responses. The best models scored in 62-68% accuracy ranges for admitting the problem solution was unknown in fields ranging from biology to philosophy and mathematics. We observed an inverse relationship between problem difficulty and model accuracy, with GPT-4 demonstrating higher rates of uncertainty acknowledgment on more challenging problems (35.8%) compared to simpler ones (20.0%). This pattern indicates that models may be more prone to generate speculative answers when problems appear more tractable. The study also revealed significant variations across problem categories, with models showing difficulty in acknowledging uncertainty in invention and NP-hard problems while performing relatively better on philosophical and psychological challenges. These results contribute to the growing body of research on artificial general intelligence (AGI) assessment by highlighting the importance of uncertainty recognition as a critical component of future machine intelligence evaluation. This impossibility test thus extends previous theoretical frameworks for universal intelligence testing by providing empirical evidence of current limitations in LLMs' ability to recognize their own knowledge boundaries, suggesting new directions for improving model training architectures and evaluation approaches.

The ability to acknowledge the inevitable uncertainty in their knowledge and reasoning is a prerequisite for AI systems to be truly truthful and reliable. In this paper, we present a taxonomy of uncertainty specific to vision-language AI systems, distinguishing between epistemic uncertainty (arising from a lack of information) and aleatoric uncertainty (due to inherent unpredictability), and further explore finer categories within. Based on this taxonomy, we synthesize a benchmark dataset, CertainlyUncertain, featuring 178K visual question answering (VQA) samples as contrastive pairs. This is achieved by 1) inpainting images to make previously answerable questions into unanswerable ones; and 2) using image captions to prompt large language models for both answerable and unanswerable questions. Additionally, we introduce a new metric confidence-weighted accuracy, that is well correlated with both accuracy and calibration error, to address the shortcomings of existing metrics.

Counterfactual explanations are attracting significant attention due to the flourishing applications of machine learning models in consequential domains. A counterfactual plan consists of multiple possibilities to modify a given instance so that the model's prediction will be altered. As the predictive model can be updated subject to the future arrival of new data, a counterfactual plan may become ineffective or infeasible with respect to the future values of the model parameters. In this work, we study the counterfactual plans under model uncertainty, in which the distribution of the model parameters is partially prescribed using only the first- and second-moment information. First, we propose an uncertainty quantification tool to compute the lower and upper bounds of the probability of validity for any given counterfactual plan. We then provide corrective methods to adjust the counterfactual plan to improve the validity measure. The numerical experiments validate our bounds and demonstrate that our correction increases the robustness of the counterfactual plans in different real-world datasets.

Although large language models (LLMs) are capable of performing various tasks, they still suffer from producing plausible but incorrect responses. To improve the reliability of LLMs, recent research has focused on uncertainty quantification to predict whether a response is correct or not. However, most uncertainty quantification methods have been evaluated on questions requiring a single clear answer, ignoring the existence of data uncertainty that arises from irreducible randomness. Instead, these methods only consider model uncertainty, which arises from a lack of knowledge. In this paper, we investigate previous uncertainty quantification methods under the presence of data uncertainty. Our contributions are two-fold: 1) proposing a new Multi-Answer Question Answering dataset, MAQA, consisting of world knowledge, mathematical reasoning, and commonsense reasoning tasks to evaluate uncertainty quantification regarding data uncertainty, and 2) assessing 5 uncertainty quantification methods of diverse white- and black-box LLMs. Our findings show that entropy and consistency-based methods estimate the model uncertainty well even under data uncertainty, while other methods for white- and black-box LLMs struggle depending on the tasks. Additionally, methods designed for white-box LLMs suffer from overconfidence in reasoning tasks compared to simple knowledge queries. We believe our observations will pave the way for future work on uncertainty quantification in realistic setting.

Predicting not only the target but also an accurate measure of uncertainty is important for many machine learning applications and in particular safety-critical ones. In this work we study the calibration of uncertainty prediction for regression tasks which often arise in real-world systems. We show that the existing definition for calibration of a regression uncertainty [Kuleshov et al. 2018] has severe limitations in distinguishing informative from non-informative uncertainty predictions. We propose a new definition that escapes this caveat and an evaluation method using a simple histogram-based approach. Our method clusters examples with similar uncertainty prediction and compares the prediction with the empirical uncertainty on these examples. We also propose a simple, scaling-based calibration method that preforms as well as much more complex ones. We show results on both a synthetic, controlled problem and on the object detection bounding-box regression task using the COCO and KITTI datasets.

This paper presents a case study on the design, administration, post-processing, and evaluation of surveys on large language models (LLMs). It comprises two components: (1) A statistical method for eliciting beliefs encoded in LLMs. We introduce statistical measures and evaluation metrics that quantify the probability of an LLM "making a choice", the associated uncertainty, and the consistency of that choice. (2) We apply this method to study what moral beliefs are encoded in different LLMs, especially in ambiguous cases where the right choice is not obvious. We design a large-scale survey comprising 680 high-ambiguity moral scenarios (e.g., "Should I tell a white lie?") and 687 low-ambiguity moral scenarios (e.g., "Should I stop for a pedestrian on the road?"). Each scenario includes a description, two possible actions, and auxiliary labels indicating violated rules (e.g., "do not kill"). We administer the survey to 28 open- and closed-source LLMs. We find that (a) in unambiguous scenarios, most models "choose" actions that align with commonsense. In ambiguous cases, most models express uncertainty. (b) Some models are uncertain about choosing the commonsense action because their responses are sensitive to the question-wording. (c) Some models reflect clear preferences in ambiguous scenarios. Specifically, closed-source models tend to agree with each other.

We consider the problem of performing Bayesian inference in probabilistic models where observations are accompanied by uncertainty, referred to as "uncertain evidence." We explore how to interpret uncertain evidence, and by extension the importance of proper interpretation as it pertains to inference about latent variables. We consider a recently-proposed method "distributional evidence" as well as revisit two older methods: Jeffrey's rule and virtual evidence. We devise guidelines on how to account for uncertain evidence and we provide new insights, particularly regarding consistency. To showcase the impact of different interpretations of the same uncertain evidence, we carry out experiments in which one interpretation is defined as "correct." We then compare inference results from each different interpretation illustrating the importance of careful consideration of uncertain evidence.

The progress in modelling time series and, more generally, sequences of structured data has recently revamped research in anomaly detection. The task stands for identifying abnormal behaviors in financial series, IT systems, aerospace measurements, and the medical domain, where anomaly detection may aid in isolating cases of depression and attend the elderly. Anomaly detection in time series is a complex task since anomalies are rare due to highly non-linear temporal correlations and since the definition of anomalous is sometimes subjective. Here we propose the novel use of Hyperbolic uncertainty for Anomaly Detection (HypAD). HypAD learns self-supervisedly to reconstruct the input signal. We adopt best practices from the state-of-the-art to encode the sequence by an LSTM, jointly learned with a decoder to reconstruct the signal, with the aid of GAN critics. Uncertainty is estimated end-to-end by means of a hyperbolic neural network. By using uncertainty, HypAD may assess whether it is certain about the input signal but it fails to reconstruct it because this is anomalous; or whether the reconstruction error does not necessarily imply anomaly, as the model is uncertain, e.g. a complex but regular input signal. The novel key idea is that a detectable anomaly is one where the model is certain but it predicts wrongly. HypAD outperforms the current state-of-the-art for univariate anomaly detection on established benchmarks based on data from NASA, Yahoo, Numenta, Amazon, and Twitter. It also yields state-of-the-art performance on a multivariate dataset of anomaly activities in elderly home residences, and it outperforms the baseline on SWaT. Overall, HypAD yields the lowest false alarms at the best performance rate, thanks to successfully identifying detectable anomalies.

Uncertainty quantification (UQ) is a critical aspect of artificial intelligence (AI) systems, particularly in high-risk domains such as healthcare, autonomous systems, and financial technology, where decision-making processes must account for uncertainty. This review explores the evolution of uncertainty quantification techniques in AI, distinguishing between aleatoric and epistemic uncertainties, and discusses the mathematical foundations and methods used to quantify these uncertainties. We provide an overview of advanced techniques, including probabilistic methods, ensemble learning, sampling-based approaches, and generative models, while also highlighting hybrid approaches that integrate domain-specific knowledge. Furthermore, we examine the diverse applications of UQ across various fields, emphasizing its impact on decision-making, predictive accuracy, and system robustness. The review also addresses key challenges such as scalability, efficiency, and integration with explainable AI, and outlines future directions for research in this rapidly developing area. Through this comprehensive survey, we aim to provide a deeper understanding of UQ's role in enhancing the reliability, safety, and trustworthiness of AI systems.

We propose a framework for robust evaluation of reasoning capabilities of language models, using functional variants of benchmarks. Models that solve a reasoning test should exhibit no difference in performance over the static version of a problem compared to a snapshot of the functional variant. We have rewritten the relevant fragment of the MATH benchmark into its functional variant MATH(), with functionalization of other benchmarks to follow. When evaluating current state-of-the-art models over snapshots of MATH(), we find a reasoning gap -- the percentage difference between the static and functional accuracies. We find reasoning gaps from 58.35% to 80.31% among the state-of-the-art closed and open weights models that perform well on static benchmarks, with the caveat that the gaps are likely to be smaller with more sophisticated prompting strategies. Here we show that models which anecdotally have good reasoning performance over real-world tasks, have quantifiable lower gaps, motivating the open problem of building "gap 0" models. Code for evaluation and new evaluation datasets, three MATH() snapshots, are publicly available at https://github.com/consequentai/fneval/.

This paper claims that machine learning (ML) largely overlooks an important facet of general intelligence: robustness to a qualitatively unknown future in an open world. Such robustness relates to Knightian uncertainty (KU) in economics, i.e. uncertainty that cannot be quantified, which is excluded from consideration in ML's key formalisms. This paper aims to identify this blind spot, argue its importance, and catalyze research into addressing it, which we believe is necessary to create truly robust open-world AI. To help illuminate the blind spot, we contrast one area of ML, reinforcement learning (RL), with the process of biological evolution. Despite staggering ongoing progress, RL still struggles in open-world situations, often failing under unforeseen situations. For example, the idea of zero-shot transferring a self-driving car policy trained only in the US to the UK currently seems exceedingly ambitious. In dramatic contrast, biological evolution routinely produces agents that thrive within an open world, sometimes even to situations that are remarkably out-of-distribution (e.g. invasive species; or humans, who do undertake such zero-shot international driving). Interestingly, evolution achieves such robustness without explicit theory, formalisms, or mathematical gradients. We explore the assumptions underlying RL's typical formalisms, showing how they limit RL's engagement with the unknown unknowns characteristic of an ever-changing complex world. Further, we identify mechanisms through which evolutionary processes foster robustness to novel and unpredictable challenges, and discuss potential pathways to algorithmically embody them. The conclusion is that the intriguing remaining fragility of ML may result from blind spots in its formalisms, and that significant gains may result from direct confrontation with the challenge of KU.

A set of novel approaches for estimating epistemic uncertainty in deep neural networks with a single forward pass has recently emerged as a valid alternative to Bayesian Neural Networks. On the premise of informative representations, these deterministic uncertainty methods (DUMs) achieve strong performance on detecting out-of-distribution (OOD) data while adding negligible computational costs at inference time. However, it remains unclear whether DUMs are well calibrated and can seamlessly scale to real-world applications - both prerequisites for their practical deployment. To this end, we first provide a taxonomy of DUMs, and evaluate their calibration under continuous distributional shifts. Then, we extend them to semantic segmentation. We find that, while DUMs scale to realistic vision tasks and perform well on OOD detection, the practicality of current methods is undermined by poor calibration under distributional shifts.

In real-world scenarios, typical visual recognition systems could fail under two major causes, i.e., the misclassification between known classes and the excusable misbehavior on unknown-class images. To tackle these deficiencies, flexible visual recognition should dynamically predict multiple classes when they are unconfident between choices and reject making predictions when the input is entirely out of the training distribution. Two challenges emerge along with this novel task. First, prediction uncertainty should be separately quantified as confusion depicting inter-class uncertainties and ignorance identifying out-of-distribution samples. Second, both confusion and ignorance should be comparable between samples to enable effective decision-making. In this paper, we propose to model these two sources of uncertainty explicitly with the theory of Subjective Logic. Regarding recognition as an evidence-collecting process, confusion is then defined as conflicting evidence, while ignorance is the absence of evidence. By predicting Dirichlet concentration parameters for singletons, comprehensive subjective opinions, including confusion and ignorance, could be achieved via further evidence combinations. Through a series of experiments on synthetic data analysis, visual recognition, and open-set detection, we demonstrate the effectiveness of our methods in quantifying two sources of uncertainties and dealing with flexible recognition.

Humans have a powerful and mysterious capacity to reason. By working through a series of purely mental steps, we can make inferences we would not be capable of making directly -- despite the fact that we get no additional data from the world. Similarly, when large language models generate a series of intermediate steps (a chain of thought) before answering a question, they often produce better answers than they otherwise would. We investigate why and how chain-of-thought reasoning is useful in language models, testing the hypothesis that reasoning is effective when training data consists of local clusters of variables that influence each other strongly. These training conditions enable the chaining of accurate local inferences in order to estimate relationships between variables that were not seen together in training. We prove that there will exist a "reasoning gap", where reasoning through intermediate variables improves inference, for the simple case of an autoregressive density estimator trained on local samples from a chain-structured probabilistic model. We then test our hypothesis empirically in more complex models, training an autoregressive language model on samples from Bayes nets but only including a subset of variables in each sample. We test language models' ability to match conditional probabilities with and without intermediate reasoning steps, finding that intermediate steps are only helpful when the training data is locally structured with respect to dependencies between variables and that the combination of locally-structured observations and reasoning is much more data-efficient than training on all variables. Our results illustrate how the effectiveness of reasoning step by step is rooted in the local statistical structure of the training data.

Model uncertainty and limited data are fundamental challenges to robust management of human intervention in a natural system. These challenges are acutely highlighted by concerns that many ecological systems may contain tipping points, such as Allee population sizes. Before a collapse, we do not know where the tipping points lie, if they exist at all. Hence, we know neither a complete model of the system dynamics nor do we have access to data in some large region of state-space where such a tipping point might exist. We illustrate how a Bayesian Non-Parametric (BNP) approach using a Gaussian Process (GP) prior provides a flexible representation of this inherent uncertainty. We embed GPs in a Stochastic Dynamic Programming (SDP) framework in order to make robust management predictions with both model uncertainty and limited data. We use simulations to evaluate this approach as compared with the standard approach of using model selection to choose from a set of candidate models. We find that model selection erroneously favors models without tipping points -- leading to harvest policies that guarantee extinction. The GPDP performs nearly as well as the true model and significantly outperforms standard approaches. We illustrate this using examples of simulated single-species dynamics, where the standard model selection approach should be most effective, and find that it still fails to account for uncertainty appropriately and leads to population crashes, while management based on the GPDP does not, since it does not underestimate the uncertainty outside of the observed data.

Background: Deep learning models are typically trained using stochastic gradient descent or one of its variants. These methods update the weights using their gradient, estimated from a small fraction of the training data. It has been observed that when using large batch sizes there is a persistent degradation in generalization performance - known as the "generalization gap" phenomena. Identifying the origin of this gap and closing it had remained an open problem. Contributions: We examine the initial high learning rate training phase. We find that the weight distance from its initialization grows logarithmically with the number of weight updates. We therefore propose a "random walk on random landscape" statistical model which is known to exhibit similar "ultra-slow" diffusion behavior. Following this hypothesis we conducted experiments to show empirically that the "generalization gap" stems from the relatively small number of updates rather than the batch size, and can be completely eliminated by adapting the training regime used. We further investigate different techniques to train models in the large-batch regime and present a novel algorithm named "Ghost Batch Normalization" which enables significant decrease in the generalization gap without increasing the number of updates. To validate our findings we conduct several additional experiments on MNIST, CIFAR-10, CIFAR-100 and ImageNet. Finally, we reassess common practices and beliefs concerning training of deep models and suggest they may not be optimal to achieve good generalization.

Conventional uncertainty-aware temporal difference (TD) learning methods often rely on simplistic assumptions, typically including a zero-mean Gaussian distribution for TD errors. Such oversimplification can lead to inaccurate error representations and compromised uncertainty estimation. In this paper, we introduce a novel framework for generalized Gaussian error modeling in deep reinforcement learning, applicable to both discrete and continuous control settings. Our framework enhances the flexibility of error distribution modeling by incorporating additional higher-order moment, particularly kurtosis, thereby improving the estimation and mitigation of data-dependent noise, i.e., aleatoric uncertainty. We examine the influence of the shape parameter of the generalized Gaussian distribution (GGD) on aleatoric uncertainty and provide a closed-form expression that demonstrates an inverse relationship between uncertainty and the shape parameter. Additionally, we propose a theoretically grounded weighting scheme to fully leverage the GGD. To address epistemic uncertainty, we enhance the batch inverse variance weighting by incorporating bias reduction and kurtosis considerations, resulting in improved robustness. Extensive experimental evaluations using policy gradient algorithms demonstrate the consistent efficacy of our method, showcasing significant performance improvements.

The prevalence and importance of algorithmic two-sided marketplaces has drawn attention to the issue of fairness in such settings. Algorithmic decisions are used in assigning students to schools, users to advertisers, and applicants to job interviews. These decisions should heed the preferences of individuals, and simultaneously be fair with respect to their merits (synonymous with fit, future performance, or need). Merits conditioned on observable features are always uncertain, a fact that is exacerbated by the widespread use of machine learning algorithms to infer merit from the observables. As our key contribution, we carefully axiomatize a notion of individual fairness in the two-sided marketplace setting which respects the uncertainty in the merits; indeed, it simultaneously recognizes uncertainty as the primary potential cause of unfairness and an approach to address it. We design a linear programming framework to find fair utility-maximizing distributions over allocations, and we show that the linear program is robust to perturbations in the estimated parameters of the uncertain merit distributions, a key property in combining the approach with machine learning techniques.

Quantifying uncertainty is important for actionable predictions in real-world applications. A crucial part of predictive uncertainty quantification is the estimation of epistemic uncertainty, which is defined as an integral of the product between a divergence function and the posterior. Current methods such as Deep Ensembles or MC dropout underperform at estimating the epistemic uncertainty, since they primarily consider the posterior when sampling models. We suggest Quantification of Uncertainty with Adversarial Models (QUAM) to better estimate the epistemic uncertainty. QUAM identifies regions where the whole product under the integral is large, not just the posterior. Consequently, QUAM has lower approximation error of the epistemic uncertainty compared to previous methods. Models for which the product is large correspond to adversarial models (not adversarial examples!). Adversarial models have both a high posterior as well as a high divergence between their predictions and that of a reference model. Our experiments show that QUAM excels in capturing epistemic uncertainty for deep learning models and outperforms previous methods on challenging tasks in the vision domain.

Multi-class classification methods that produce sets of probabilistic classifiers, such as ensemble learning methods, are able to model aleatoric and epistemic uncertainty. Aleatoric uncertainty is then typically quantified via the Bayes error, and epistemic uncertainty via the size of the set. In this paper, we extend the notion of calibration, which is commonly used to evaluate the validity of the aleatoric uncertainty representation of a single probabilistic classifier, to assess the validity of an epistemic uncertainty representation obtained by sets of probabilistic classifiers. Broadly speaking, we call a set of probabilistic classifiers calibrated if one can find a calibrated convex combination of these classifiers. To evaluate this notion of calibration, we propose a novel nonparametric calibration test that generalizes an existing test for single probabilistic classifiers to the case of sets of probabilistic classifiers. Making use of this test, we empirically show that ensembles of deep neural networks are often not well calibrated.

Existing benchmarks for frontier models often test specialized, ``PhD-level'' knowledge that is difficult for non-experts to grasp. In contrast, we present a benchmark based on the NPR Sunday Puzzle Challenge that requires only general knowledge. Our benchmark is challenging for both humans and models, however correct solutions are easy to verify, and models' mistakes are easy to spot. Our work reveals capability gaps that are not evident in existing benchmarks: OpenAI o1 significantly outperforms other reasoning models that are on par on benchmarks that test specialized knowledge. Furthermore, our analysis of reasoning outputs uncovers new kinds of failures. DeepSeek R1, for instance, often concedes with ``I give up'' before providing an answer that it knows is wrong. R1 can also be remarkably ``uncertain'' in its output and in rare cases, it does not ``finish thinking,'' which suggests the need for an inference-time technique to ``wrap up'' before the context window limit is reached. We also quantify the effectiveness of reasoning longer with R1 and Gemini Thinking to identify the point beyond which more reasoning is unlikely to improve accuracy on our benchmark.

Uncertainty estimation is a key factor that makes deep learning reliable in practical applications. Recently proposed evidential neural networks explicitly account for different uncertainties by treating the network's outputs as evidence to parameterize the Dirichlet distribution, and achieve impressive performance in uncertainty estimation. However, for high data uncertainty samples but annotated with the one-hot label, the evidence-learning process for those mislabeled classes is over-penalized and remains hindered. To address this problem, we propose a novel method, Fisher Information-based Evidential Deep Learning (I-EDL). In particular, we introduce Fisher Information Matrix (FIM) to measure the informativeness of evidence carried by each sample, according to which we can dynamically reweight the objective loss terms to make the network more focused on the representation learning of uncertain classes. The generalization ability of our network is further improved by optimizing the PAC-Bayesian bound. As demonstrated empirically, our proposed method consistently outperforms traditional EDL-related algorithms in multiple uncertainty estimation tasks, especially in the more challenging few-shot classification settings.

Predictive uncertainty estimation is essential for safe deployment of Deep Neural Networks in real-world autonomous systems. However, disentangling the different types and sources of uncertainty is non trivial for most datasets, especially since there is no ground truth for uncertainty. In addition, while adverse weather conditions of varying intensities can disrupt neural network predictions, they are usually under-represented in both training and test sets in public datasets.We attempt to mitigate these setbacks and introduce the MUAD dataset (Multiple Uncertainties for Autonomous Driving), consisting of 10,413 realistic synthetic images with diverse adverse weather conditions (night, fog, rain, snow), out-of-distribution objects, and annotations for semantic segmentation, depth estimation, object, and instance detection. MUAD allows to better assess the impact of different sources of uncertainty on model performance. We conduct a thorough experimental study of this impact on several baseline Deep Neural Networks across multiple tasks, and release our dataset to allow researchers to benchmark their algorithm methodically in adverse conditions. More visualizations and the download link for MUAD are available at https://muad-dataset.github.io/.

Misclassification detection is an important problem in machine learning, as it allows for the identification of instances where the model's predictions are unreliable. However, conventional uncertainty measures such as Shannon entropy do not provide an effective way to infer the real uncertainty associated with the model's predictions. In this paper, we introduce a novel data-driven measure of uncertainty relative to an observer for misclassification detection. By learning patterns in the distribution of soft-predictions, our uncertainty measure can identify misclassified samples based on the predicted class probabilities. Interestingly, according to the proposed measure, soft-predictions corresponding to misclassified instances can carry a large amount of uncertainty, even though they may have low Shannon entropy. We demonstrate empirical improvements over multiple image classification tasks, outperforming state-of-the-art misclassification detection methods.

It is well known that accurate probabilistic predictors can be trained through empirical risk minimisation with proper scoring rules as loss functions. While such learners capture so-called aleatoric uncertainty of predictions, various machine learning methods have recently been developed with the goal to let the learner also represent its epistemic uncertainty, i.e., the uncertainty caused by a lack of knowledge and data. An emerging branch of the literature proposes the use of a second-order learner that provides predictions in terms of distributions on probability distributions. However, recent work has revealed serious theoretical shortcomings for second-order predictors based on loss minimisation. In this paper, we generalise these findings and prove a more fundamental result: There seems to be no loss function that provides an incentive for a second-order learner to faithfully represent its epistemic uncertainty in the same manner as proper scoring rules do for standard (first-order) learners. As a main mathematical tool to prove this result, we introduce the generalised notion of second-order scoring rules.

We investigate the problem of determining the predictive confidence (or, conversely, uncertainty) of a neural classifier through the lens of low-resource languages. By training models on sub-sampled datasets in three different languages, we assess the quality of estimates from a wide array of approaches and their dependence on the amount of available data. We find that while approaches based on pre-trained models and ensembles achieve the best results overall, the quality of uncertainty estimates can surprisingly suffer with more data. We also perform a qualitative analysis of uncertainties on sequences, discovering that a model's total uncertainty seems to be influenced to a large degree by its data uncertainty, not model uncertainty. All model implementations are open-sourced in a software package.

A prominent challenge of offline reinforcement learning (RL) is the issue of hidden confounding: unobserved variables may influence both the actions taken by the agent and the observed outcomes. Hidden confounding can compromise the validity of any causal conclusion drawn from data and presents a major obstacle to effective offline RL. In the present paper, we tackle the problem of hidden confounding in the nonidentifiable setting. We propose a definition of uncertainty due to hidden confounding bias, termed delphic uncertainty, which uses variation over world models compatible with the observations, and differentiate it from the well-known epistemic and aleatoric uncertainties. We derive a practical method for estimating the three types of uncertainties, and construct a pessimistic offline RL algorithm to account for them. Our method does not assume identifiability of the unobserved confounders, and attempts to reduce the amount of confounding bias. We demonstrate through extensive experiments and ablations the efficacy of our approach on a sepsis management benchmark, as well as on electronic health records. Our results suggest that nonidentifiable hidden confounding bias can be mitigated to improve offline RL solutions in practice.

Although AI systems have been applied in various fields and achieved impressive performance, their safety and reliability are still a big concern. This is especially important for safety-critical tasks. One shared characteristic of these critical tasks is their risk sensitivity, where small mistakes can cause big consequences and even endanger life. There are several factors that could be guidelines for the successful deployment of AI systems in sensitive tasks: (i) failure detection and out-of-distribution (OOD) detection; (ii) overfitting identification; (iii) uncertainty quantification for predictions; (iv) robustness to data perturbations. These factors are also challenges of current AI systems, which are major blocks for building safe and reliable AI. Specifically, the current AI algorithms are unable to identify common causes for failure detection. Furthermore, additional techniques are required to quantify the quality of predictions. All these contribute to inaccurate uncertainty quantification, which lowers trust in predictions. Hence obtaining accurate model uncertainty quantification and its further improvement are challenging. To address these issues, many techniques have been proposed, such as regularization methods and learning strategies. As vision and language are the most typical data type and have many open source benchmark datasets, this thesis will focus on vision-language data processing for tasks like classification, image captioning, and vision question answering. In this thesis, we aim to build a safeguard by further developing current techniques to ensure the accurate model uncertainty for safety-critical tasks.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

Ecological management and decision-making typically focus on uncertainty about the future, but surprisingly little is known about how to account for uncertainty of the present: that is, the realities of having only partial or imperfect measurements. Our primary paradigms for handling decisions under uncertainty -- the precautionary principle and optimal control -- have so far given contradictory results. This paradox is best illustrated in the example of fisheries management, where many ideas that guide thinking about ecological decision making were first developed. We find that simplistic optimal control approaches have repeatedly concluded that a manager should increase catch quotas when faced with greater uncertainty about the fish biomass. Current best practices take a more precautionary approach, decreasing catch quotas by a fixed amount to account for uncertainty. Using comparisons to both simulated and historical catch data, we find that neither approach is sufficient to avoid stock collapses under moderate observational uncertainty. Using partially observed Markov decision process (POMDP) methods, we demonstrate how this paradox arises from flaws in the standard theory, which contributes to over-exploitation of fisheries and increased probability of economic and ecological collapse. In contrast, we find POMDP-based management avoids such over-exploitation while also generating higher economic value. These results have significant implications for how we handle uncertainty in both fisheries and ecological management more generally.

Offline reinforcement learning enables agents to leverage large pre-collected datasets of environment transitions to learn control policies, circumventing the need for potentially expensive or unsafe online data collection. Significant progress has been made recently in offline model-based reinforcement learning, approaches which leverage a learned dynamics model. This typically involves constructing a probabilistic model, and using the model uncertainty to penalize rewards where there is insufficient data, solving for a pessimistic MDP that lower bounds the true MDP. Existing methods, however, exhibit a breakdown between theory and practice, whereby pessimistic return ought to be bounded by the total variation distance of the model from the true dynamics, but is instead implemented through a penalty based on estimated model uncertainty. This has spawned a variety of uncertainty heuristics, with little to no comparison between differing approaches. In this paper, we compare these heuristics, and design novel protocols to investigate their interaction with other hyperparameters, such as the number of models, or imaginary rollout horizon. Using these insights, we show that selecting these key hyperparameters using Bayesian Optimization produces superior configurations that are vastly different to those currently used in existing hand-tuned state-of-the-art methods, and result in drastically stronger performance.

Uncertainty sampling in active learning is heavily used in practice to reduce the annotation cost. However, there has been no wide consensus on the function to be used for uncertainty estimation in binary classification tasks and convergence guarantees of the corresponding active learning algorithms are not well understood. The situation is even more challenging for multi-category classification. In this work, we propose an efficient uncertainty estimator for binary classification which we also extend to multiple classes, and provide a non-asymptotic rate of convergence for our uncertainty sampling-based active learning algorithm in both cases under no-noise conditions (i.e., linearly separable data). We also extend our analysis to the noisy case and provide theoretical guarantees for our algorithm under the influence of noise in the task of binary and multi-class classification.

Large Language and Vision-Language Models (LLMs/VLMs) are increasingly used in safety-critical applications, yet their opaque decision-making complicates risk assessment and reliability. Uncertainty quantification (UQ) helps assess prediction confidence and enables abstention when uncertainty is high. Conformal prediction (CP), a leading UQ method, provides statistical guarantees but relies on static thresholds, which fail to adapt to task complexity and evolving data distributions, leading to suboptimal trade-offs in accuracy, coverage, and informativeness. To address this, we propose learnable conformal abstention, integrating reinforcement learning (RL) with CP to optimize abstention thresholds dynamically. By treating CP thresholds as adaptive actions, our approach balances multiple objectives, minimizing prediction set size while maintaining reliable coverage. Extensive evaluations across diverse LLM/VLM benchmarks show our method outperforms Least Ambiguous Classifiers (LAC) and Adaptive Prediction Sets (APS), improving accuracy by up to 3.2%, boosting AUROC for hallucination detection by 22.19%, enhancing uncertainty-guided selective generation (AUARC) by 21.17%, and reducing calibration error by 70%-85%. These improvements hold across multiple models and datasets while consistently meeting the 90% coverage target, establishing our approach as a more effective and flexible solution for reliable decision-making in safety-critical applications. The code is available at: {https://github.com/sinatayebati/vlm-uncertainty}.

Bayesian Neural Networks with Latent Variables (BNN+LVs) capture predictive uncertainty by explicitly modeling model uncertainty (via priors on network weights) and environmental stochasticity (via a latent input noise variable). In this work, we first show that BNN+LV suffers from a serious form of non-identifiability: explanatory power can be transferred between the model parameters and latent variables while fitting the data equally well. We demonstrate that as a result, in the limit of infinite data, the posterior mode over the network weights and latent variables is asymptotically biased away from the ground-truth. Due to this asymptotic bias, traditional inference methods may in practice yield parameters that generalize poorly and misestimate uncertainty. Next, we develop a novel inference procedure that explicitly mitigates the effects of likelihood non-identifiability during training and yields high-quality predictions as well as uncertainty estimates. We demonstrate that our inference method improves upon benchmark methods across a range of synthetic and real data-sets.

The human intrinsic desire to pursue knowledge, also known as curiosity, is considered essential in the process of skill acquisition. With the aid of artificial curiosity, we could equip current techniques for control, such as Reinforcement Learning, with more natural exploration capabilities. A promising approach in this respect has consisted of using Bayesian surprise on model parameters, i.e. a metric for the difference between prior and posterior beliefs, to favour exploration. In this contribution, we propose to apply Bayesian surprise in a latent space representing the agent's current understanding of the dynamics of the system, drastically reducing the computational costs. We extensively evaluate our method by measuring the agent's performance in terms of environment exploration, for continuous tasks, and looking at the game scores achieved, for video games. Our model is computationally cheap and compares positively with current state-of-the-art methods on several problems. We also investigate the effects caused by stochasticity in the environment, which is often a failure case for curiosity-driven agents. In this regime, the results suggest that our approach is resilient to stochastic transitions.

We introduce BSDetector, a method for detecting bad and speculative answers from a pretrained Large Language Model by estimating a numeric confidence score for any output it generated. Our uncertainty quantification technique works for any LLM accessible only via a black-box API, whose training data remains unknown. By expending a bit of extra computation, users of any LLM API can now get the same response as they would ordinarily, as well as a confidence estimate that cautions when not to trust this response. Experiments on both closed and open-form Question-Answer benchmarks reveal that BSDetector more accurately identifies incorrect LLM responses than alternative uncertainty estimation procedures (for both GPT-3 and ChatGPT). By sampling multiple responses from the LLM and considering the one with the highest confidence score, we can additionally obtain more accurate responses from the same LLM, without any extra training steps. In applications involving automated evaluation with LLMs, accounting for our confidence scores leads to more reliable evaluation in both human-in-the-loop and fully-automated settings (across both GPT 3.5 and 4).

The Kov\'ats Retention index (RI) is a quantity measured using gas chromatography and commonly used in the identification of chemical structures. Creating libraries of observed RI values is a laborious task, so we explore the use of a deep neural network for predicting RI values from structure for standard semipolar columns. This network generated predictions with a mean absolute error of 15.1 and, in a quantification of the tail of the error distribution, a 95th percentile absolute error of 46.5. Because of the Artificial Intelligence Retention Indices (AIRI) network's accuracy, it was used to predict RI values for the NIST EI-MS spectral libraries. These RI values are used to improve chemical identification methods and the quality of the library. Estimating uncertainty is an important practical need when using prediction models. To quantify the uncertainty of our network for each individual prediction, we used the outputs of an ensemble of 8 networks to calculate a predicted standard deviation for each RI value prediction. This predicted standard deviation was corrected to follow the error between observed and predicted RI values. The Z scores using these predicted standard deviations had a standard deviation of 1.52 and a 95th percentile absolute Z score corresponding to a mean RI value of 42.6.

Estimating the difficulty of multiple-choice questions would be great help for educators who must spend substantial time creating and piloting stimuli for their tests, and for learners who want to practice. Supervised approaches to difficulty estimation have yielded to date mixed results. In this contribution we leverage an aspect of generative large models which might be seen as a weakness when answering questions, namely their uncertainty, and exploit it towards exploring correlations between two different metrics of uncertainty, and the actual student response distribution. While we observe some present but weak correlations, we also discover that the models' behaviour is different in the case of correct vs wrong answers, and that correlations differ substantially according to the different question types which are included in our fine-grained, previously unused dataset of 451 questions from a Biopsychology course. In discussing our findings, we also suggest potential avenues to further leverage model uncertainty as an additional proxy for item difficulty.

Interpretable models are designed to make decisions in a human-interpretable manner. Representatively, Concept Bottleneck Models (CBM) follow a two-step process of concept prediction and class prediction based on the predicted concepts. CBM provides explanations with high-level concepts derived from concept predictions; thus, reliable concept predictions are important for trustworthiness. In this study, we address the ambiguity issue that can harm reliability. While the existence of a concept can often be ambiguous in the data, CBM predicts concepts deterministically without considering this ambiguity. To provide a reliable interpretation against this ambiguity, we propose Probabilistic Concept Bottleneck Models (ProbCBM). By leveraging probabilistic concept embeddings, ProbCBM models uncertainty in concept prediction and provides explanations based on the concept and its corresponding uncertainty. This uncertainty enhances the reliability of the explanations. Furthermore, as class uncertainty is derived from concept uncertainty in ProbCBM, we can explain class uncertainty by means of concept uncertainty. Code is publicly available at https://github.com/ejkim47/prob-cbm.

Time-dependent data-generating distributions have proven to be difficult for gradient-based training of neural networks, as the greedy updates result in catastrophic forgetting of previously learned knowledge. Despite the progress in the field of continual learning to overcome this forgetting, we show that a set of common state-of-the-art methods still suffers from substantial forgetting upon starting to learn new tasks, except that this forgetting is temporary and followed by a phase of performance recovery. We refer to this intriguing but potentially problematic phenomenon as the stability gap. The stability gap had likely remained under the radar due to standard practice in the field of evaluating continual learning models only after each task. Instead, we establish a framework for continual evaluation that uses per-iteration evaluation and we define a new set of metrics to quantify worst-case performance. Empirically we show that experience replay, constraint-based replay, knowledge-distillation, and parameter regularization methods are all prone to the stability gap; and that the stability gap can be observed in class-, task-, and domain-incremental learning benchmarks. Additionally, a controlled experiment shows that the stability gap increases when tasks are more dissimilar. Finally, by disentangling gradients into plasticity and stability components, we propose a conceptual explanation for the stability gap.

In an educational setting, an estimate of the difficulty of multiple-choice questions (MCQs), a commonly used strategy to assess learning progress, constitutes very useful information for both teachers and students. Since human assessment is costly from multiple points of view, automatic approaches to MCQ item difficulty estimation are investigated, yielding however mixed success until now. Our approach to this problem takes a different angle from previous work: asking various Large Language Models to tackle the questions included in two different MCQ datasets, we leverage model uncertainty to estimate item difficulty. By using both model uncertainty features as well as textual features in a Random Forest regressor, we show that uncertainty features contribute substantially to difficulty prediction, where difficulty is inversely proportional to the number of students who can correctly answer a question. In addition to showing the value of our approach, we also observe that our model achieves state-of-the-art results on the BEA publicly available dataset.

Being able to provide explanations for a model's decision has become a central requirement for the development, deployment, and adoption of machine learning models. However, we are yet to understand what explanation methods can and cannot do. How do upstream factors such as data, model prediction, hyperparameters, and random initialization influence downstream explanations? While previous work raised concerns that explanations (E) may have little relationship with the prediction (Y), there is a lack of conclusive study to quantify this relationship. Our work borrows tools from causal inference to systematically assay this relationship. More specifically, we study the relationship between E and Y by measuring the treatment effect when intervening on their causal ancestors, i.e., on hyperparameters and inputs used to generate saliency-based Es or Ys. Our results suggest that the relationships between E and Y is far from ideal. In fact, the gap between 'ideal' case only increase in higher-performing models -- models that are likely to be deployed. Our work is a promising first step towards providing a quantitative measure of the relationship between E and Y, which could also inform the future development of methods for E with a quantitative metric.

Modifying the fundamental commutation relation of quantum mechanics to reflect the influence of gravity is an important approach to reconcile the contradiction between quantum field theory and general relativity. In the past two decades, researchers have conducted extensive research on geometric phase problems in non-commutative spaces, but few have mentioned the correction of geometric phase problems using the Generalized Uncertainty Principle (GUP). This paper is the first to study the phase correction of Aharonov-Bohm (AB) effect by GUP.

While 3D body reconstruction methods have made remarkable progress recently, it remains difficult to acquire the sufficiently accurate and numerous 3D supervisions required for training. In this paper, we propose KNOWN, a framework that effectively utilizes body KNOWledge and uNcertainty modeling to compensate for insufficient 3D supervisions. KNOWN exploits a comprehensive set of generic body constraints derived from well-established body knowledge. These generic constraints precisely and explicitly characterize the reconstruction plausibility and enable 3D reconstruction models to be trained without any 3D data. Moreover, existing methods typically use images from multiple datasets during training, which can result in data noise (e.g., inconsistent joint annotation) and data imbalance (e.g., minority images representing unusual poses or captured from challenging camera views). KNOWN solves these problems through a novel probabilistic framework that models both aleatoric and epistemic uncertainty. Aleatoric uncertainty is encoded in a robust Negative Log-Likelihood (NLL) training loss, while epistemic uncertainty is used to guide model refinement. Experiments demonstrate that KNOWN's body reconstruction outperforms prior weakly-supervised approaches, particularly on the challenging minority images.

We study the accuracy of differentially private mechanisms in the continual release model. A continual release mechanism receives a sensitive dataset as a stream of T inputs and produces, after receiving each input, an accurate output on the obtained inputs. In contrast, a batch algorithm receives the data as one batch and produces a single output. We provide the first strong lower bounds on the error of continual release mechanisms. In particular, for two fundamental problems that are widely studied and used in the batch model, we show that the worst case error of every continual release algorithm is tilde Omega(T^{1/3}) times larger than that of the best batch algorithm. Previous work shows only a polylogarithimic (in T) gap between the worst case error achievable in these two models; further, for many problems, including the summation of binary attributes, the polylogarithmic gap is tight (Dwork et al., 2010; Chan et al., 2010). Our results show that problems closely related to summation -- specifically, those that require selecting the largest of a set of sums -- are fundamentally harder in the continual release model than in the batch model. Our lower bounds assume only that privacy holds for streams fixed in advance (the "nonadaptive" setting). However, we provide matching upper bounds that hold in a model where privacy is required even for adaptively selected streams. This model may be of independent interest.

Scaling high-quality tutoring remains a major challenge in education. Due to growing demand, many platforms employ novice tutors who, unlike experienced educators, struggle to address student mistakes and thus fail to seize prime learning opportunities. Our work explores the potential of large language models (LLMs) to close the novice-expert knowledge gap in remediating math mistakes. We contribute Bridge, a method that uses cognitive task analysis to translate an expert's latent thought process into a decision-making model for remediation. This involves an expert identifying (A) the student's error, (B) a remediation strategy, and (C) their intention before generating a response. We construct a dataset of 700 real tutoring conversations, annotated by experts with their decisions. We evaluate state-of-the-art LLMs on our dataset and find that the expert's decision-making model is critical for LLMs to close the gap: responses from GPT4 with expert decisions (e.g., "simplify the problem") are +76% more preferred than without. Additionally, context-sensitive decisions are critical to closing pedagogical gaps: random decisions decrease GPT4's response quality by -97% than expert decisions. Our work shows the potential of embedding expert thought processes in LLM generations to enhance their capability to bridge novice-expert knowledge gaps. Our dataset and code can be found at: https://github.com/rosewang2008/bridge.

Semi-supervised learning relaxes the need of large pixel-wise labeled datasets for image segmentation by leveraging unlabeled data. A prominent way to exploit unlabeled data is to regularize model predictions. Since the predictions of unlabeled data can be unreliable, uncertainty-aware schemes are typically employed to gradually learn from meaningful and reliable predictions. Uncertainty estimation methods, however, rely on multiple inferences from the model predictions that must be computed for each training step, which is computationally expensive. Moreover, these uncertainty maps capture pixel-wise disparities and do not consider global information. This work proposes a novel method to estimate segmentation uncertainty by leveraging global information from the segmentation masks. More precisely, an anatomically-aware representation is first learnt to model the available segmentation masks. The learnt representation thereupon maps the prediction of a new segmentation into an anatomically-plausible segmentation. The deviation from the plausible segmentation aids in estimating the underlying pixel-level uncertainty in order to further guide the segmentation network. The proposed method consequently estimates the uncertainty using a single inference from our representation, thereby reducing the total computation. We evaluate our method on two publicly available segmentation datasets of left atria in cardiac MRIs and of multiple organs in abdominal CTs. Our anatomically-aware method improves the segmentation accuracy over the state-of-the-art semi-supervised methods in terms of two commonly used evaluation metrics.

We study the problem of detecting the correlation between two Gaussian databases XinR^{ntimes d} and Y^{ntimes d}, each composed of n users with d features. This problem is relevant in the analysis of social media, computational biology, etc. We formulate this as a hypothesis testing problem: under the null hypothesis, these two databases are statistically independent. Under the alternative, however, there exists an unknown permutation sigma over the set of n users (or, row permutation), such that X is rho-correlated with Y^sigma, a permuted version of Y. We determine sharp thresholds at which optimal testing exhibits a phase transition, depending on the asymptotic regime of n and d. Specifically, we prove that if rho^2dto0, as dtoinfty, then weak detection (performing slightly better than random guessing) is statistically impossible, irrespectively of the value of n. This compliments the performance of a simple test that thresholds the sum all entries of X^TY. Furthermore, when d is fixed, we prove that strong detection (vanishing error probability) is impossible for any rho<rho^star, where rho^star is an explicit function of d, while weak detection is again impossible as long as rho^2dto0. These results close significant gaps in current recent related studies.

Prediction sets capture uncertainty by predicting sets of labels rather than individual labels, enabling downstream decisions to conservatively account for all plausible outcomes. Conformal inference algorithms construct prediction sets guaranteed to contain the true label with high probability. These guarantees fail to hold in the face of distribution shift, which is precisely when reliable uncertainty quantification can be most useful. We propose a novel algorithm for constructing prediction sets with PAC guarantees in the label shift setting. This method estimates the predicted probabilities of the classes in a target domain, as well as the confusion matrix, then propagates uncertainty in these estimates through a Gaussian elimination algorithm to compute confidence intervals for importance weights. Finally, it uses these intervals to construct prediction sets. We evaluate our approach on five datasets: the CIFAR-10, ChestX-Ray and Entity-13 image datasets, the tabular CDC Heart dataset, and the AGNews text dataset. Our algorithm satisfies the PAC guarantee while producing smaller, more informative, prediction sets compared to several baselines.

Amid mounting concern about the reliability and credibility of machine learning research, we present a principled framework for making robust and generalizable claims: the multiverse analysis. Our framework builds upon the multiverse analysis (Steegen et al., 2016) introduced in response to psychology's own reproducibility crisis. To efficiently explore high-dimensional and often continuous ML search spaces, we model the multiverse with a Gaussian Process surrogate and apply Bayesian experimental design. Our framework is designed to facilitate drawing robust scientific conclusions about model performance, and thus our approach focuses on exploration rather than conventional optimization. In the first of two case studies, we investigate disputed claims about the relative merit of adaptive optimizers. Second, we synthesize conflicting research on the effect of learning rate on the large batch training generalization gap. For the machine learning community, the multiverse analysis is a simple and effective technique for identifying robust claims, for increasing transparency, and a step toward improved reproducibility.

Active learning (AL) in open set scenarios presents a novel challenge of identifying the most valuable examples in an unlabeled data pool that comprises data from both known and unknown classes. Traditional methods prioritize selecting informative examples with low confidence, with the risk of mistakenly selecting unknown-class examples with similarly low confidence. Recent methods favor the most probable known-class examples, with the risk of picking simple already mastered examples. In this paper, we attempt to query examples that are both likely from known classes and highly informative, and propose a Bidirectional Uncertainty-based Active Learning (BUAL) framework. Specifically, we achieve this by first pushing the unknown class examples toward regions with high-confidence predictions, i.e., the proposed Random Label Negative Learning method. Then, we propose a Bidirectional Uncertainty sampling strategy by jointly estimating uncertainty posed by both positive and negative learning to perform consistent and stable sampling. BUAL successfully extends existing uncertainty-based AL methods to complex open-set scenarios. Extensive experiments on multiple datasets with varying openness demonstrate that BUAL achieves state-of-the-art performance. The code is available at https://github.com/chenchenzong/BUAL.

In contrast to classical reinforcement learning, distributional reinforcement learning algorithms aim to learn the distribution of returns rather than their expected value. Since the nature of the return distribution is generally unknown a priori or arbitrarily complex, a common approach finds approximations within a set of representable, parametric distributions. Typically, this involves a projection of the unconstrained distribution onto the set of simplified distributions. We argue that this projection step entails a strong inductive bias when coupled with neural networks and gradient descent, thereby profoundly impacting the generalization behavior of learned models. In order to facilitate reliable uncertainty estimation through diversity, this work studies the combination of several different projections and representations in a distributional ensemble. We establish theoretical properties of such projection ensembles and derive an algorithm that uses ensemble disagreement, measured by the average 1-Wasserstein distance, as a bonus for deep exploration. We evaluate our algorithm on the behavior suite benchmark and find that diverse projection ensembles lead to significant performance improvements over existing methods on a wide variety of tasks with the most pronounced gains in directed exploration problems.

Neural language models (LMs) can be used to evaluate the truth of factual statements in two ways: they can be either queried for statement probabilities, or probed for internal representations of truthfulness. Past work has found that these two procedures sometimes disagree, and that probes tend to be more accurate than LM outputs. This has led some researchers to conclude that LMs "lie" or otherwise encode non-cooperative communicative intents. Is this an accurate description of today's LMs, or can query-probe disagreement arise in other ways? We identify three different classes of disagreement, which we term confabulation, deception, and heterogeneity. In many cases, the superiority of probes is simply attributable to better calibration on uncertain answers rather than a greater fraction of correct, high-confidence answers. In some cases, queries and probes perform better on different subsets of inputs, and accuracy can further be improved by ensembling the two. Code is available at github.com/lingo-mit/lm-truthfulness.

A Neural Process (NP) estimates a stochastic process implicitly defined with neural networks given a stream of data, rather than pre-specifying priors already known, such as Gaussian processes. An ideal NP would learn everything from data without any inductive biases, but in practice, we often restrict the class of stochastic processes for the ease of estimation. One such restriction is the use of a finite-dimensional latent variable accounting for the uncertainty in the functions drawn from NPs. Some recent works show that this can be improved with more "data-driven" source of uncertainty such as bootstrapping. In this work, we take a different approach based on the martingale posterior, a recently developed alternative to Bayesian inference. For the martingale posterior, instead of specifying prior-likelihood pairs, a predictive distribution for future data is specified. Under specific conditions on the predictive distribution, it can be shown that the uncertainty in the generated future data actually corresponds to the uncertainty of the implicitly defined Bayesian posteriors. Based on this result, instead of assuming any form of the latent variables, we equip a NP with a predictive distribution implicitly defined with neural networks and use the corresponding martingale posteriors as the source of uncertainty. The resulting model, which we name as Martingale Posterior Neural Process (MPNP), is demonstrated to outperform baselines on various tasks.

Algorithms such as Differentially Private SGD enable training machine learning models with formal privacy guarantees. However, there is a discrepancy between the protection that such algorithms guarantee in theory and the protection they afford in practice. An emerging strand of work empirically estimates the protection afforded by differentially private training as a confidence interval for the privacy budget varepsilon spent on training a model. Existing approaches derive confidence intervals for varepsilon from confidence intervals for the false positive and false negative rates of membership inference attacks. Unfortunately, obtaining narrow high-confidence intervals for epsilon using this method requires an impractically large sample size and training as many models as samples. We propose a novel Bayesian method that greatly reduces sample size, and adapt and validate a heuristic to draw more than one sample per trained model. Our Bayesian method exploits the hypothesis testing interpretation of differential privacy to obtain a posterior for varepsilon (not just a confidence interval) from the joint posterior of the false positive and false negative rates of membership inference attacks. For the same sample size and confidence, we derive confidence intervals for varepsilon around 40% narrower than prior work. The heuristic, which we adapt from label-only DP, can be used to further reduce the number of trained models needed to get enough samples by up to 2 orders of magnitude.

We study the depth of grade-school math (GSM) problem-solving capabilities of LLMs. To this end, we evaluate their performance on pairs of existing math word problems together so that the answer to the second problem depends on correctly answering the first problem. Our findings reveal a significant reasoning gap in most LLMs, that is performance difference between solving the compositional pairs and solving each question independently. This gap is more pronounced in smaller, more cost-efficient, and math-specialized models. Moreover, instruction-tuning recipes and code generation have varying effects across LLM sizes, while finetuning on GSM can lead to task overfitting. Our analysis indicates that large reasoning gaps are not because of test-set leakage, but due to distraction from additional context and poor second-hop reasoning. Overall, LLMs exhibit systematic differences in their reasoning abilities, despite what their performance on standard benchmarks indicates.

The quality of many modern machine learning models improves as model complexity increases, an effect that has been quantified, for predictive performance, with the non-monotonic double descent learning curve. Here, we address the overarching question: is there an analogous theory of double descent for models which estimate uncertainty? We provide a partially affirmative and partially negative answer in the setting of Gaussian processes (GP). Under standard assumptions, we prove that higher model quality for optimally-tuned GPs (including uncertainty prediction) under marginal likelihood is realized for larger input dimensions, and therefore exhibits a monotone error curve. After showing that marginal likelihood does not naturally exhibit double descent in the input dimension, we highlight related forms of posterior predictive loss that do exhibit non-monotonicity. Finally, we verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

Large Language Models are known to capture real-world knowledge, allowing them to excel in many downstream tasks. Despite recent advances, these models are still prone to what are commonly known as hallucinations, causing them to emit unwanted and factually incorrect text. In this work, we propose a novel calibration method that can be used to combat hallucinations. We add a special [IDK] ("I don't know") token to the model's vocabulary and introduce an objective function that shifts probability mass to the [IDK] token for incorrect predictions. This approach allows the model to express uncertainty in its output explicitly. We evaluate our proposed method across multiple model architectures and factual downstream tasks. We find that models trained with our method are able to express uncertainty in places where they would previously make mistakes while suffering only a small loss of encoded knowledge. We further perform extensive ablation studies of multiple variations of our approach and provide a detailed analysis of the precision-recall tradeoff of our method.

Unitary quantum theory, having no Born Rule, is non-probabilistic. Hence the notorious problem of reconciling it with the unpredictability and appearance of stochasticity in quantum measurements. Generalising and improving upon the so-called 'decision-theoretic approach' (Deutsch, 1999; Wallace, 2003, 2007, 2012), I shall recast that problem in the recently proposed constructor theory of information - where quantum theory is represented as one of a class of superinformation theories, which are local, non-probabilistic theories conforming to certain constructor-theoretic conditions. I prove that the unpredictability of measurement outcomes (to which I give an exact meaning via constructor theory), necessarily arises in superinformation theories. Then I explain how the appearance of stochasticity in (finitely many) repeated measurements can arise under superinformation theories. And I establish sufficient conditions for a superinformation theory to inform decisions (made under it) as if it were probabilistic, via a Deutsch-Wallace-type argument - thus defining a class of decision-supporting superinformation theories. This broadens the domain of applicability of that argument to cover constructor-theory compliant theories. In addition, in this version some of the argument's assumptions, previously construed as merely decision-theoretic, follow from physical properties expressed by constructor-theoretic principles.

This paper investigates the capabilities of Large Language Models (LLMs) in the context of understanding their own knowledge and measuring their uncertainty. We argue this is an important feature for mitigating hallucinations. Specifically, we focus on addressing known-unknown questions, characterized by high uncertainty due to the absence of definitive answers. To facilitate our study, we collect a dataset with new Known-Unknown Questions (KUQ) and propose a novel categorization scheme to elucidate the sources of uncertainty. Subsequently, we assess the LLMs' ability to differentiate between known and unknown questions and classify them accordingly. Moreover, we evaluate the quality of their answers in an Open-Ended QA setting. To quantify the uncertainty expressed in the answers, we create a semantic evaluation method that measures the model's accuracy in expressing uncertainty between known vs unknown questions.

In an effort to better understand the different ways in which the discount factor affects the optimization process in reinforcement learning, we designed a set of experiments to study each effect in isolation. Our analysis reveals that the common perception that poor performance of low discount factors is caused by (too) small action-gaps requires revision. We propose an alternative hypothesis that identifies the size-difference of the action-gap across the state-space as the primary cause. We then introduce a new method that enables more homogeneous action-gaps by mapping value estimates to a logarithmic space. We prove convergence for this method under standard assumptions and demonstrate empirically that it indeed enables lower discount factors for approximate reinforcement-learning methods. This in turn allows tackling a class of reinforcement-learning problems that are challenging to solve with traditional methods.

Probabilistic circuits (PCs) are models that allow exact and tractable probabilistic inference. In contrast to neural networks, they are often assumed to be well-calibrated and robust to out-of-distribution (OOD) data. In this paper, we show that PCs are in fact not robust to OOD data, i.e., they don't know what they don't know. We then show how this challenge can be overcome by model uncertainty quantification. To this end, we propose tractable dropout inference (TDI), an inference procedure to estimate uncertainty by deriving an analytical solution to Monte Carlo dropout (MCD) through variance propagation. Unlike MCD in neural networks, which comes at the cost of multiple network evaluations, TDI provides tractable sampling-free uncertainty estimates in a single forward pass. TDI improves the robustness of PCs to distribution shift and OOD data, demonstrated through a series of experiments evaluating the classification confidence and uncertainty estimates on real-world data.

The Leggett-Garg inequalities probe the classical-quantum boundary by putting limits on the sum of pairwise correlation functions between classical measurement devices that consecutively measured the same quantum system. The apparent violation of these inequalities by standard quantum measurements has cast doubt on quantum mechanics' ability to consistently describe classical objects. Recent work has concluded that these inequalities cannot be violated by either strong or weak projective measurements [1]. Here I consider an entropic version of the Leggett-Garg inequalities that are different from the standard inequalities yet similar in form, and can be defined without reference to any particular observable. I find that the entropic inequalities also cannot be be violated by strong quantum measurements. The entropic inequalities can be extended to describe weak quantum measurements, and I show that these weak entropic Leggett-Garg inequalities cannot be violated either even though the quantum system remains unprojected, because the inequalities describe the classical measurement devices, not the quantum system. I conclude that quantum mechanics adequately describes classical devices, and that we should be careful not to assume that the classical devices accurately describe the quantum system.

Large language models (LLMs) have revolutionized numerous domains with their impressive performance but still face their challenges. A predominant issue is the propensity for these models to generate non-existent facts, a concern termed hallucination. Our research is motivated by the observation that previous instruction tuning methods force the model to complete a sentence no matter whether the model knows the knowledge or not. When the question is out of the parametric knowledge, it will try to make up something and fail to indicate when it lacks knowledge. In this paper, we present a new approach called Refusal-Aware Instruction Tuning (R-Tuning). This approach is formalized by first identifying the knowledge gap between parametric knowledge and the instruction tuning data. Then, we construct the refusal-aware data based on the knowledge intersection, to tune LLMs to refrain from responding to questions beyond its parametric knowledge. Experimental results demonstrate this new instruction tuning approach effectively improves a model's ability to answer known questions and refrain from answering unknown questions. Furthermore, when tested on out-of-domain datasets, the refusal ability was found to be a meta-skill that could be generalized to other tasks. Further analysis surprisingly finds that learning the uncertainty during training displays a better ability to estimate uncertainty than uncertainty-based testing. Our code will be released at https://github.com/shizhediao/R-Tuning.

Calibrating deep learning models to yield uncertainty-aware predictions is crucial as deep neural networks get increasingly deployed in safety-critical applications. While existing post-hoc calibration methods achieve impressive results on in-domain test datasets, they are limited by their inability to yield reliable uncertainty estimates in domain-shift and out-of-domain (OOD) scenarios. We aim to bridge this gap by proposing DAC, an accuracy-preserving as well as Density-Aware Calibration method based on k-nearest-neighbors (KNN). In contrast to existing post-hoc methods, we utilize hidden layers of classifiers as a source for uncertainty-related information and study their importance. We show that DAC is a generic method that can readily be combined with state-of-the-art post-hoc methods. DAC boosts the robustness of calibration performance in domain-shift and OOD, while maintaining excellent in-domain predictive uncertainty estimates. We demonstrate that DAC leads to consistently better calibration across a large number of model architectures, datasets, and metrics. Additionally, we show that DAC improves calibration substantially on recent large-scale neural networks pre-trained on vast amounts of data.

Rigorous statistical evaluations of large language models (LLMs), including valid error bars and significance testing, are essential for meaningful and reliable performance assessment. Currently, when such statistical measures are reported, they typically rely on the Central Limit Theorem (CLT). In this position paper, we argue that while CLT-based methods for uncertainty quantification are appropriate when benchmarks consist of thousands of examples, they fail to provide adequate uncertainty estimates for LLM evaluations that rely on smaller, highly specialized benchmarks. In these small-data settings, we demonstrate that CLT-based methods perform very poorly, usually dramatically underestimating uncertainty (i.e. producing error bars that are too small). We give recommendations for alternative frequentist and Bayesian methods that are both easy to implement and more appropriate in these increasingly common scenarios. We provide a simple Python library for these Bayesian methods at https://github.com/sambowyer/bayes_evals .

A crucial requirement for reliable deployment of deep learning models for safety-critical applications is the ability to identify out-of-distribution (OOD) data points, samples which differ from the training data and on which a model might underperform. Previous work has attempted to tackle this problem using uncertainty estimation techniques. However, there is empirical evidence that a large family of these techniques do not detect OOD reliably in classification tasks. This paper gives a theoretical explanation for said experimental findings and illustrates it on synthetic data. We prove that such techniques are not able to reliably identify OOD samples in a classification setting, since their level of confidence is generalized to unseen areas of the feature space. This result stems from the interplay between the representation of ReLU networks as piece-wise affine transformations, the saturating nature of activation functions like softmax, and the most widely-used uncertainty metrics.

A probabilistic classifier with reliable predictive uncertainties i) fits successfully to the target domain data, ii) provides calibrated class probabilities in difficult regions of the target domain (e.g.\ class overlap), and iii) accurately identifies queries coming out of the target domain and rejects them. We introduce an original combination of Evidential Deep Learning, Neural Processes, and Neural Turing Machines capable of providing all three essential properties mentioned above for total uncertainty quantification. We observe our method on five classification tasks to be the only one that can excel all three aspects of total calibration with a single standalone predictor. Our unified solution delivers an implementation-friendly and compute efficient recipe for safety clearance and provides intellectual economy to an investigation of algorithmic roots of epistemic awareness in deep neural nets.

High-quality arguments are an essential part of decision-making. Automatically predicting the quality of an argument is a complex task that recently got much attention in argument mining. However, the annotation effort for this task is exceptionally high. Therefore, we test uncertainty-based active learning (AL) methods on two popular argument-strength data sets to estimate whether sample-efficient learning can be enabled. Our extensive empirical evaluation shows that uncertainty-based acquisition functions can not surpass the accuracy reached with the random acquisition on these data sets.

The recent proliferation of research into transformer based natural language processing has led to a number of studies which attempt to detect the presence of human-like cognitive behavior in the models. We contend that, as is true of human psychology, the investigation of cognitive behavior in language models must be conducted in an appropriate population of an appropriate size for the results to be meaningful. We leverage work in uncertainty estimation in a novel approach to efficiently construct experimental populations. The resultant tool, PopulationLM, has been made open source. We provide theoretical grounding in the uncertainty estimation literature and motivation from current cognitive work regarding language models. We discuss the methodological lessons from other scientific communities and attempt to demonstrate their application to two artificial population studies. Through population based experimentation we find that language models exhibit behavior consistent with typicality effects among categories highly represented in training. However, we find that language models don't tend to exhibit structural priming effects. Generally, our results show that single models tend to over estimate the presence of cognitive behaviors in neural models.

Active learning is a paradigm that significantly enhances the performance of machine learning models when acquiring labeled data is expensive. While several benchmarks exist for evaluating active learning strategies, their findings exhibit some misalignment. This discrepancy motivates us to develop a transparent and reproducible benchmark for the community. Our efforts result in an open-sourced implementation (https://github.com/ariapoy/active-learning-benchmark) that is reliable and extensible for future research. By conducting thorough re-benchmarking experiments, we have not only rectified misconfigurations in existing benchmark but also shed light on the under-explored issue of model compatibility, which directly causes the observed discrepancy. Resolving the discrepancy reassures that the uncertainty sampling strategy of active learning remains an effective and preferred choice for most datasets. Our experience highlights the importance of dedicating research efforts towards re-benchmarking existing benchmarks to produce more credible results and gain deeper insights.

The 100 MW cryogenic liquid oxygen/hydrogen multi-injector combustor BKD operated by the DLR Institute of Space Propulsion is a research platform that allows the study of thermoacoustic instabilities under realistic conditions, representative of small upper stage rocket engines. We use data from BKD experimental campaigns in which the static chamber pressure and fuel-oxidizer ratio are varied such that the first tangential mode of the combustor is excited under some conditions. We train an autoregressive Bayesian neural network model to forecast the amplitude of the dynamic pressure time series, inputting multiple sensor measurements (injector pressure/ temperature measurements, static chamber pressure, high-frequency dynamic pressure measurements, high-frequency OH* chemiluminescence measurements) and future flow rate control signals. The Bayesian nature of our algorithms allows us to work with a dataset whose size is restricted by the expense of each experimental run, without making overconfident extrapolations. We find that the networks are able to accurately forecast the evolution of the pressure amplitude and anticipate instability events on unseen experimental runs 500 milliseconds in advance. We compare the predictive accuracy of multiple models using different combinations of sensor inputs. We find that the high-frequency dynamic pressure signal is particularly informative. We also use the technique of integrated gradients to interpret the influence of different sensor inputs on the model prediction. The negative log-likelihood of data points in the test dataset indicates that predictive uncertainties are well-characterized by our Bayesian model and simulating a sensor failure event results as expected in a dramatic increase in the epistemic component of the uncertainty.

In continual learning, many classifiers use softmax function to learn confidence. However, numerous studies have pointed out its inability to accurately determine confidence distributions for outliers, often referred to as epistemic uncertainty. This inherent limitation also curtails the accurate decisions for selecting what to forget and keep in previously trained confidence distributions over continual learning process. To address the issue, we revisit the effects of masking softmax function. While this method is both simple and prevalent in literature, its implication for retaining confidence distribution during continual learning, also known as stability, has been under-investigated. In this paper, we revisit the impact of softmax masking, and introduce a methodology to utilize its confidence preservation effects. In class- and task-incremental learning benchmarks with and without memory replay, our approach significantly increases stability while maintaining sufficiently large plasticity. In the end, our methodology shows better overall performance than state-of-the-art methods, particularly in the use with zero or small memory. This lays a simple and effective foundation of strongly stable replay-based continual learning.

Large language models have demonstrated impressive performance on challenging mathematical reasoning tasks, which has triggered the discussion of whether the performance is achieved by true reasoning capability or memorization. To investigate this question, prior work has constructed mathematical benchmarks when questions undergo simple perturbations -- modifications that still preserve the underlying reasoning patterns of the solutions. However, no work has explored hard perturbations, which fundamentally change the nature of the problem so that the original solution steps do not apply. To bridge the gap, we construct MATH-P-Simple and MATH-P-Hard via simple perturbation and hard perturbation, respectively. Each consists of 279 perturbed math problems derived from level-5 (hardest) problems in the MATH dataset (Hendrycksmath et. al., 2021). We observe significant performance drops on MATH-P-Hard across various models, including o1-mini (-16.49%) and gemini-2.0-flash-thinking (-12.9%). We also raise concerns about a novel form of memorization where models blindly apply learned problem-solving skills without assessing their applicability to modified contexts. This issue is amplified when using original problems for in-context learning. We call for research efforts to address this challenge, which is critical for developing more robust and reliable reasoning models.

There is a growing literature on reasoning by large language models (LLMs), but the discussion on the uncertainty in their responses is still lacking. Our aim is to assess the extent of confidence that LLMs have in their answers and how it correlates with accuracy. Confidence is measured (i) qualitatively in terms of persistence in keeping their answer when prompted to reconsider, and (ii) quantitatively in terms of self-reported confidence score. We investigate the performance of three LLMs -- GPT4o, GPT4-turbo and Mistral -- on two benchmark sets of questions on causal judgement and formal fallacies and a set of probability and statistical puzzles and paradoxes. Although the LLMs show significantly better performance than random guessing, there is a wide variability in their tendency to change their initial answers. There is a positive correlation between qualitative confidence and accuracy, but the overall accuracy for the second answer is often worse than for the first answer. There is a strong tendency to overstate the self-reported confidence score. Confidence is only partially explained by the underlying token-level probability. The material effects of prompting on qualitative confidence and the strong tendency for overconfidence indicate that current LLMs do not have any internally coherent sense of confidence.

Misinformation - false or misleading information - is considered a significant societal concern due to its associated "misinformation effects," such as political polarization, erosion of trust in institutions, problematic behavior, and public health challenges. However, the prevailing concept is misaligned with what is studied. While misinformation focuses on instances of information about factual matters, the broad spectrum of effects often manifests at a societal level and is shaped by a wide range of interdependent factors such as identity, values, opinions, epistemologies, and disagreements. Unsurprisingly, misinformation effects can occur without the prevalence of misinformation, and misinformation does not necessarily increase the effects studied. Here, we propose using disagreement - conflicting attitudes and beliefs between individuals and communities - as a way to study misinformation effects because it addresses the identified conceptual limitations of misinformation. Furthermore, unlike misinformation, disagreement does not require researchers to determine whether a given information is false or misleading. Thus, it can be studied and, more importantly, measured without the need to make a normative judgment about a given information, even when the specific topic is entirely removed, as we show in a longitudinal disagreement measurement. We demonstrate that disagreement, as a holistic concept, provides better explanations for the occurrence of misinformation effects, enhances precision in developing appropriate interventions, and offers a promising approach for evaluating them through quantification. Finally, we show how disagreement addresses current misinformation research questions and conclude with recommendations for research practice.

We resolve the open question regarding the sample complexity of policy learning for maximizing the long-run average reward associated with a uniformly ergodic Markov decision process (MDP), assuming a generative model. In this context, the existing literature provides a sample complexity upper bound of widetilde O(|S||A|t_{mix}^2 epsilon^{-2}) and a lower bound of Omega(|S||A|t_{mix} epsilon^{-2}). In these expressions, |S| and |A| denote the cardinalities of the state and action spaces respectively, t_{mix} serves as a uniform upper limit for the total variation mixing times, and epsilon signifies the error tolerance. Therefore, a notable gap of t_{mix} still remains to be bridged. Our primary contribution is the development of an estimator for the optimal policy of average reward MDPs with a sample complexity of widetilde O(|S||A|t_{mix}epsilon^{-2}). This marks the first algorithm and analysis to reach the literature's lower bound. Our new algorithm draws inspiration from ideas in Li et al. (2020), Jin and Sidford (2021), and Wang et al. (2023). Additionally, we conduct numerical experiments to validate our theoretical findings.

Semi-supervised learning is attracting blooming attention, due to its success in combining unlabeled data. To mitigate potentially incorrect pseudo labels, recent frameworks mostly set a fixed confidence threshold to discard uncertain samples. This practice ensures high-quality pseudo labels, but incurs a relatively low utilization of the whole unlabeled set. In this work, our key insight is that these uncertain samples can be turned into certain ones, as long as the confusion classes for the top-1 class are detected and removed. Invoked by this, we propose a novel method dubbed ShrinkMatch to learn uncertain samples. For each uncertain sample, it adaptively seeks a shrunk class space, which merely contains the original top-1 class, as well as remaining less likely classes. Since the confusion ones are removed in this space, the re-calculated top-1 confidence can satisfy the pre-defined threshold. We then impose a consistency regularization between a pair of strongly and weakly augmented samples in the shrunk space to strive for discriminative representations. Furthermore, considering the varied reliability among uncertain samples and the gradually improved model during training, we correspondingly design two reweighting principles for our uncertain loss. Our method exhibits impressive performance on widely adopted benchmarks. Code is available at https://github.com/LiheYoung/ShrinkMatch.

Uncertainty estimation is crucial for evaluating Large Language Models (LLMs), particularly in high-stakes domains where incorrect answers result in significant consequences. Numerous approaches consider this problem, while focusing on a specific type of uncertainty, ignoring others. We investigate what estimates, specifically token-wise entropy and model-as-judge (MASJ), would work for multiple-choice question-answering tasks for different question topics. Our experiments consider three LLMs: Phi-4, Mistral, and Qwen of different sizes from 1.5B to 72B and 14 topics. While MASJ performs similarly to a random error predictor, the response entropy predicts model error in knowledge-dependent domains and serves as an effective indicator of question difficulty: for biology ROC AUC is 0.73. This correlation vanishes for the reasoning-dependent domain: for math questions ROC-AUC is 0.55. More principally, we found out that the entropy measure required a reasoning amount. Thus, data-uncertainty related entropy should be integrated within uncertainty estimates frameworks, while MASJ requires refinement. Moreover, existing MMLU-Pro samples are biased, and should balance required amount of reasoning for different subdomains to provide a more fair assessment of LLMs performance.

Optimal transport (OT) theory has been been used in machine learning to study and characterize maps that can push-forward efficiently a probability measure onto another. Recent works have drawn inspiration from Brenier's theorem, which states that when the ground cost is the squared-Euclidean distance, the ``best'' map to morph a continuous measure in P(Rd) into another must be the gradient of a convex function. To exploit that result, [Makkuva+ 2020, Korotin+2020] consider maps T=nabla f_theta, where f_theta is an input convex neural network (ICNN), as defined by Amos+2017, and fit theta with SGD using samples. Despite their mathematical elegance, fitting OT maps with ICNNs raises many challenges, due notably to the many constraints imposed on theta; the need to approximate the conjugate of f_theta; or the limitation that they only work for the squared-Euclidean cost. More generally, we question the relevance of using Brenier's result, which only applies to densities, to constrain the architecture of candidate maps fitted on samples. Motivated by these limitations, we propose a radically different approach to estimating OT maps: Given a cost c and a reference measure rho, we introduce a regularizer, the Monge gap M^c_{rho}(T) of a map T. That gap quantifies how far a map T deviates from the ideal properties we expect from a c-OT map. In practice, we drop all architecture requirements for T and simply minimize a distance (e.g., the Sinkhorn divergence) between Tsharpmu and nu, regularized by M^c_rho(T). We study M^c_{rho}, and show how our simple pipeline outperforms significantly other baselines in practice.

Inference, especially those derived from inductive processes, is a crucial component in our conversation to complement the information implicitly or explicitly conveyed by a speaker. While recent large language models show remarkable advances in inference tasks, their performance in inductive reasoning, where not all information is present in the context, is far behind deductive reasoning. In this paper, we analyze the behavior of the models based on the task difficulty defined by the semantic information gap -- which distinguishes inductive and deductive reasoning (Johnson-Laird, 1988, 1993). Our analysis reveals that the disparity in information between dialogue contexts and desired inferences poses a significant challenge to the inductive inference process. To mitigate this information gap, we investigate a contrastive learning approach by feeding negative samples. Our experiments suggest negative samples help models understand what is wrong and improve their inference generations.

A fundamental question in adversarial machine learning is whether a robust classifier exists for a given task. A line of research has made some progress towards this goal by studying the concentration of measure, but we argue standard concentration fails to fully characterize the intrinsic robustness of a classification problem since it ignores data labels which are essential to any classification task. Building on a novel definition of label uncertainty, we empirically demonstrate that error regions induced by state-of-the-art models tend to have much higher label uncertainty than randomly-selected subsets. This observation motivates us to adapt a concentration estimation algorithm to account for label uncertainty, resulting in more accurate intrinsic robustness measures for benchmark image classification problems.

The leading AI companies are increasingly focused on building generalist AI agents -- systems that can autonomously plan, act, and pursue goals across almost all tasks that humans can perform. Despite how useful these systems might be, unchecked AI agency poses significant risks to public safety and security, ranging from misuse by malicious actors to a potentially irreversible loss of human control. We discuss how these risks arise from current AI training methods. Indeed, various scenarios and experiments have demonstrated the possibility of AI agents engaging in deception or pursuing goals that were not specified by human operators and that conflict with human interests, such as self-preservation. Following the precautionary principle, we see a strong need for safer, yet still useful, alternatives to the current agency-driven trajectory. Accordingly, we propose as a core building block for further advances the development of a non-agentic AI system that is trustworthy and safe by design, which we call Scientist AI. This system is designed to explain the world from observations, as opposed to taking actions in it to imitate or please humans. It comprises a world model that generates theories to explain data and a question-answering inference machine. Both components operate with an explicit notion of uncertainty to mitigate the risks of overconfident predictions. In light of these considerations, a Scientist AI could be used to assist human researchers in accelerating scientific progress, including in AI safety. In particular, our system can be employed as a guardrail against AI agents that might be created despite the risks involved. Ultimately, focusing on non-agentic AI may enable the benefits of AI innovation while avoiding the risks associated with the current trajectory. We hope these arguments will motivate researchers, developers, and policymakers to favor this safer path.

As machine learning technology gets applied to actual products and solutions, new challenges have emerged. Models unexpectedly fail to generalize to small changes in the distribution, tend to be confident on novel data they have never seen, or cannot communicate the rationale behind their decisions effectively with the end users. Collectively, we face a trustworthiness issue with the current machine learning technology. This textbook on Trustworthy Machine Learning (TML) covers a theoretical and technical background of four key topics in TML: Out-of-Distribution Generalization, Explainability, Uncertainty Quantification, and Evaluation of Trustworthiness. We discuss important classical and contemporary research papers of the aforementioned fields and uncover and connect their underlying intuitions. The book evolved from the homonymous course at the University of T\"ubingen, first offered in the Winter Semester of 2022/23. It is meant to be a stand-alone product accompanied by code snippets and various pointers to further sources on topics of TML. The dedicated website of the book is https://trustworthyml.io/.

We study best arm identification (BAI) in linear bandits in the fixed-budget regime under differential privacy constraints, when the arm rewards are supported on the unit interval. Given a finite budget T and a privacy parameter varepsilon>0, the goal is to minimise the error probability in finding the arm with the largest mean after T sampling rounds, subject to the constraint that the policy of the decision maker satisfies a certain {\em varepsilon-differential privacy} (varepsilon-DP) constraint. We construct a policy satisfying the varepsilon-DP constraint (called {\sc DP-BAI}) by proposing the principle of {\em maximum absolute determinants}, and derive an upper bound on its error probability. Furthermore, we derive a minimax lower bound on the error probability, and demonstrate that the lower and the upper bounds decay exponentially in T, with exponents in the two bounds matching order-wise in (a) the sub-optimality gaps of the arms, (b) varepsilon, and (c) the problem complexity that is expressible as the sum of two terms, one characterising the complexity of standard fixed-budget BAI (without privacy constraints), and the other accounting for the varepsilon-DP constraint. Additionally, we present some auxiliary results that contribute to the derivation of the lower bound on the error probability. These results, we posit, may be of independent interest and could prove instrumental in proving lower bounds on error probabilities in several other bandit problems. Whereas prior works provide results for BAI in the fixed-budget regime without privacy constraints or in the fixed-confidence regime with privacy constraints, our work fills the gap in the literature by providing the results for BAI in the fixed-budget regime under the varepsilon-DP constraint.

Evaluating the performance of machine learning models under distribution shift is challenging, especially when we only have unlabeled data from the shifted (target) domain, along with labeled data from the original (source) domain. Recent work suggests that the notion of disagreement, the degree to which two models trained with different randomness differ on the same input, is a key to tackle this problem. Experimentally, disagreement and prediction error have been shown to be strongly connected, which has been used to estimate model performance. Experiments have led to the discovery of the disagreement-on-the-line phenomenon, whereby the classification error under the target domain is often a linear function of the classification error under the source domain; and whenever this property holds, disagreement under the source and target domain follow the same linear relation. In this work, we develop a theoretical foundation for analyzing disagreement in high-dimensional random features regression; and study under what conditions the disagreement-on-the-line phenomenon occurs in our setting. Experiments on CIFAR-10-C, Tiny ImageNet-C, and Camelyon17 are consistent with our theory and support the universality of the theoretical findings.