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Feb 12

AI in Pharma for Personalized Sequential Decision-Making: Methods, Applications and Opportunities

In the pharmaceutical industry, the use of artificial intelligence (AI) has seen consistent growth over the past decade. This rise is attributed to major advancements in statistical machine learning methodologies, computational capabilities and the increased availability of large datasets. AI techniques are applied throughout different stages of drug development, ranging from drug discovery to post-marketing benefit-risk assessment. Kolluri et al. provided a review of several case studies that span these stages, featuring key applications such as protein structure prediction, success probability estimation, subgroup identification, and AI-assisted clinical trial monitoring. From a regulatory standpoint, there was a notable uptick in submissions incorporating AI components in 2021. The most prevalent therapeutic areas leveraging AI were oncology (27%), psychiatry (15%), gastroenterology (12%), and neurology (11%). The paradigm of personalized or precision medicine has gained significant traction in recent research, partly due to advancements in AI techniques hamburg2010path. This shift has had a transformative impact on the pharmaceutical industry. Departing from the traditional "one-size-fits-all" model, personalized medicine incorporates various individual factors, such as environmental conditions, lifestyle choices, and health histories, to formulate customized treatment plans. By utilizing sophisticated machine learning algorithms, clinicians and researchers are better equipped to make informed decisions in areas such as disease prevention, diagnosis, and treatment selection, thereby optimizing health outcomes for each individual.

  • 5 authors
·
Nov 30, 2023

Deep Probability Estimation

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.

  • 11 authors
·
Nov 20, 2021

Rethinking Evaluation Metric for Probability Estimation Models Using Esports Data

Probability estimation models play an important role in various fields, such as weather forecasting, recommendation systems, and sports analysis. Among several models estimating probabilities, it is difficult to evaluate which model gives reliable probabilities since the ground-truth probabilities are not available. The win probability estimation model for esports, which calculates the win probability under a certain game state, is also one of the fields being actively studied in probability estimation. However, most of the previous works evaluated their models using accuracy, a metric that only can measure the performance of discrimination. In this work, we firstly investigate the Brier score and the Expected Calibration Error (ECE) as a replacement of accuracy used as a performance evaluation metric for win probability estimation models in esports field. Based on the analysis, we propose a novel metric called Balance score which is a simple yet effective metric in terms of six good properties that probability estimation metric should have. Under the general condition, we also found that the Balance score can be an effective approximation of the true expected calibration error which has been imperfectly approximated by ECE using the binning technique. Extensive evaluations using simulation studies and real game snapshot data demonstrate the promising potential to adopt the proposed metric not only for the win probability estimation model for esports but also for evaluating general probability estimation models.

  • 3 authors
·
Sep 12, 2023

Language Models (Mostly) Know What They Know

We study whether language models can evaluate the validity of their own claims and predict which questions they will be able to answer correctly. We first show that larger models are well-calibrated on diverse multiple choice and true/false questions when they are provided in the right format. Thus we can approach self-evaluation on open-ended sampling tasks by asking models to first propose answers, and then to evaluate the probability "P(True)" that their answers are correct. We find encouraging performance, calibration, and scaling for P(True) on a diverse array of tasks. Performance at self-evaluation further improves when we allow models to consider many of their own samples before predicting the validity of one specific possibility. Next, we investigate whether models can be trained to predict "P(IK)", the probability that "I know" the answer to a question, without reference to any particular proposed answer. Models perform well at predicting P(IK) and partially generalize across tasks, though they struggle with calibration of P(IK) on new tasks. The predicted P(IK) probabilities also increase appropriately in the presence of relevant source materials in the context, and in the presence of hints towards the solution of mathematical word problems. We hope these observations lay the groundwork for training more honest models, and for investigating how honesty generalizes to cases where models are trained on objectives other than the imitation of human writing.

  • 36 authors
·
Jul 11, 2022

Blackbox Model Provenance via Palimpsestic Membership Inference

Suppose Alice trains an open-weight language model and Bob uses a blackbox derivative of Alice's model to produce text. Can Alice prove that Bob is using her model, either by querying Bob's derivative model (query setting) or from the text alone (observational setting)? We formulate this question as an independence testing problem--in which the null hypothesis is that Bob's model or text is independent of Alice's randomized training run--and investigate it through the lens of palimpsestic memorization in language models: models are more likely to memorize data seen later in training, so we can test whether Bob is using Alice's model using test statistics that capture correlation between Bob's model or text and the ordering of training examples in Alice's training run. If Alice has randomly shuffled her training data, then any significant correlation amounts to exactly quantifiable statistical evidence against the null hypothesis, regardless of the composition of Alice's training data. In the query setting, we directly estimate (via prompting) the likelihood Bob's model gives to Alice's training examples and order; we correlate the likelihoods of over 40 fine-tunes of various Pythia and OLMo base models ranging from 1B to 12B parameters with the base model's training data order, achieving a p-value on the order of at most 1e-8 in all but six cases. In the observational setting, we try two approaches based on estimating 1) the likelihood of Bob's text overlapping with spans of Alice's training examples and 2) the likelihood of Bob's text with respect to different versions of Alice's model we obtain by repeating the last phase (e.g., 1%) of her training run on reshuffled data. The second approach can reliably distinguish Bob's text from as little as a few hundred tokens; the first does not involve any retraining but requires many more tokens (several hundred thousand) to achieve high power.

  • 6 authors
·
Oct 22, 2025

Predicting Rare Events by Shrinking Towards Proportional Odds

Training classifiers is difficult with severe class imbalance, but many rare events are the culmination of a sequence with much more common intermediate outcomes. For example, in online marketing a user first sees an ad, then may click on it, and finally may make a purchase; estimating the probability of purchases is difficult because of their rarity. We show both theoretically and through data experiments that the more abundant data in earlier steps may be leveraged to improve estimation of probabilities of rare events. We present PRESTO, a relaxation of the proportional odds model for ordinal regression. Instead of estimating weights for one separating hyperplane that is shifted by separate intercepts for each of the estimated Bayes decision boundaries between adjacent pairs of categorical responses, we estimate separate weights for each of these transitions. We impose an L1 penalty on the differences between weights for the same feature in adjacent weight vectors in order to shrink towards the proportional odds model. We prove that PRESTO consistently estimates the decision boundary weights under a sparsity assumption. Synthetic and real data experiments show that our method can estimate rare probabilities in this setting better than both logistic regression on the rare category, which fails to borrow strength from more abundant categories, and the proportional odds model, which is too inflexible.

  • 2 authors
·
May 29, 2023

Look Before you Leap: Estimating LLM Benchmark Scores from Descriptions

Progress in large language models is constrained by an evaluation bottleneck: build a benchmark, evaluate models and settings, then iterate. We therefore ask a simple question: can we forecast outcomes before running any experiments? We study text-only performance forecasting: estimating a model's score from a redacted task description and intended configuration, with no access to dataset instances. To support systematic study, we curate PRECOG, a corpus of redacted description-performance pairs spanning diverse tasks, domains, and metrics. Experiments show the task is challenging but feasible: models equipped with a retrieval module that excludes source papers achieve moderate prediction performance with well-calibrated uncertainty, reaching mean absolute error as low as 8.7 on the Accuracy subset at high-confidence thresholds. Our analysis indicates that stronger reasoning models engage in diverse, iterative querying, whereas current open-source models lag and often skip retrieval or gather evidence with limited diversity. We further test a zero-leakage setting, forecasting on newly released datasets or experiments before their papers are indexed, where GPT-5 with built-in web search still attains nontrivial prediction accuracy. Overall, our corpus and analyses offer an initial step toward open-ended anticipatory evaluation, supporting difficulty estimation and smarter experiment prioritization.

  • 4 authors
·
Sep 24, 2025

Uncertainty is Fragile: Manipulating Uncertainty in Large Language Models

Large Language Models (LLMs) are employed across various high-stakes domains, where the reliability of their outputs is crucial. One commonly used method to assess the reliability of LLMs' responses is uncertainty estimation, which gauges the likelihood of their answers being correct. While many studies focus on improving the accuracy of uncertainty estimations for LLMs, our research investigates the fragility of uncertainty estimation and explores potential attacks. We demonstrate that an attacker can embed a backdoor in LLMs, which, when activated by a specific trigger in the input, manipulates the model's uncertainty without affecting the final output. Specifically, the proposed backdoor attack method can alter an LLM's output probability distribution, causing the probability distribution to converge towards an attacker-predefined distribution while ensuring that the top-1 prediction remains unchanged. Our experimental results demonstrate that this attack effectively undermines the model's self-evaluation reliability in multiple-choice questions. For instance, we achieved a 100 attack success rate (ASR) across three different triggering strategies in four models. Further, we investigate whether this manipulation generalizes across different prompts and domains. This work highlights a significant threat to the reliability of LLMs and underscores the need for future defenses against such attacks. The code is available at https://github.com/qcznlp/uncertainty_attack.

  • 15 authors
·
Jul 15, 2024 2

MLE convergence speed to information projection of exponential family: Criterion for model dimension and sample size -- complete proof version--

For a parametric model of distributions, the closest distribution in the model to the true distribution located outside the model is considered. Measuring the closeness between two distributions with the Kullback-Leibler (K-L) divergence, the closest distribution is called the "information projection." The estimation risk of the maximum likelihood estimator (MLE) is defined as the expectation of K-L divergence between the information projection and the predictive distribution with plugged-in MLE. Here, the asymptotic expansion of the risk is derived up to n^{-2}-order, and the sufficient condition on the risk for the Bayes error rate between the true distribution and the information projection to be lower than a specified value is investigated. Combining these results, the "p-n criterion" is proposed, which determines whether the MLE is sufficiently close to the information projection for the given model and sample. In particular, the criterion for an exponential family model is relatively simple and can be used for a complex model with no explicit form of normalizing constant. This criterion can constitute a solution to the sample size or model acceptance problem. Use of the p-n criteria is demonstrated for two practical datasets. The relationship between the results and information criteria is also studied.

  • 1 authors
·
May 19, 2021

Preserving Statistical Validity in Adaptive Data Analysis

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

  • 6 authors
·
Nov 10, 2014

Evaluating language models as risk scores

Current question-answering benchmarks predominantly focus on accuracy in realizable prediction tasks. Conditioned on a question and answer-key, does the most likely token match the ground truth? Such benchmarks necessarily fail to evaluate LLMs' ability to quantify ground-truth outcome uncertainty. In this work, we focus on the use of LLMs as risk scores for unrealizable prediction tasks. We introduce folktexts, a software package to systematically generate risk scores using LLMs, and evaluate them against US Census data products. A flexible API enables the use of different prompting schemes, local or web-hosted models, and diverse census columns that can be used to compose custom prediction tasks. We evaluate 17 recent LLMs across five proposed benchmark tasks. We find that zero-shot risk scores produced by multiple-choice question-answering have high predictive signal but are widely miscalibrated. Base models consistently overestimate outcome uncertainty, while instruction-tuned models underestimate uncertainty and produce over-confident risk scores. In fact, instruction-tuning polarizes answer distribution regardless of true underlying data uncertainty. This reveals a general inability of instruction-tuned LLMs to express data uncertainty using multiple-choice answers. A separate experiment using verbalized chat-style risk queries yields substantially improved calibration across instruction-tuned models. These differences in ability to quantify data uncertainty cannot be revealed in realizable settings, and highlight a blind-spot in the current evaluation ecosystem that folktexts covers.

  • 3 authors
·
Jul 19, 2024

LLM Swiss Round: Aggregating Multi-Benchmark Performance via Competitive Swiss-System Dynamics

The rapid proliferation of Large Language Models (LLMs) and diverse specialized benchmarks necessitates a shift from fragmented, task-specific metrics to a holistic, competitive ranking system that effectively aggregates performance across multiple ability dimensions. Primarily using static scoring, current evaluation methods are fundamentally limited. They struggle to determine the proper mix ratio across diverse benchmarks, and critically, they fail to capture a model's dynamic competitive fitness or its vulnerability when confronted with sequential, high-stakes tasks. To address this, we introduce the novel Competitive Swiss-System Dynamics (CSD) framework. CSD simulates a multi-round, sequential contest where models are dynamically paired across a curated sequence of benchmarks based on their accumulated win-loss record. And Monte Carlo Simulation (N=100,000 iterations) is used to approximate the statistically robust Expected Win Score (E[S_m]), which eliminates the noise of random pairing and early-round luck. Furthermore, we implement a Failure Sensitivity Analysis by parameterizing the per-round elimination quantity (T_k), which allows us to profile models based on their risk appetite--distinguishing between robust generalists and aggressive specialists. We demonstrate that CSD provides a more nuanced and context-aware ranking than traditional aggregate scoring and static pairwise models, representing a vital step towards risk-informed, next-generation LLM evaluation.

ByteDance-Seed ByteDance Seed
·
Dec 24, 2025 2

On Randomness in Agentic Evals

Agentic systems are evaluated on benchmarks where agents interact with environments to solve tasks. Most papers report a pass@1 score computed from a single run per task, assuming this gives a reliable performance estimate. We test this assumption by collecting 60,000 agentic trajectories on SWE-Bench-Verified, spanning three models and two scaffolds. We find substantial variance: single-run pass@1 estimates vary by 2.2 to 6.0 percentage points depending on which run is selected, with standard deviations exceeding 1.5 percentage points even at temperature 0. This variance has critical implications: reported improvements of 2--3 percentage points may reflect evaluation noise rather than genuine algorithmic progress. Through token-level analysis, we show that trajectories diverge early, often within the first few percent of tokens, and that these small differences cascade into different solution strategies. To enable reliable evaluation of agentic systems, we recommend three concrete practices: (1) estimate pass@1 from multiple independent runs per task, especially when measuring small improvements, (2) use statistical power analysis to determine the number of runs needed to detect expected effect sizes, and (3) consider metrics like pass@k (optimistic bound) and pass^k (pessimistic bound) with k>1 to better characterize the full performance envelope. While these practices increase evaluation cost, they are essential for distinguishing genuine scientific progress from statistical noise.

Multiple Choice Questions: Reasoning Makes Large Language Models (LLMs) More Self-Confident Even When They Are Wrong

One of the most widely used methods to evaluate LLMs are Multiple Choice Question (MCQ) tests. MCQ benchmarks enable the testing of LLM knowledge on almost any topic at scale as the results can be processed automatically. To help the LLM answer, a few examples called few shots can be included in the prompt. Moreover, the LLM can be asked to answer the question directly with the selected option or to first provide the reasoning and then the selected answer, which is known as chain of thought. In addition to checking whether the selected answer is correct, the evaluation can look at the LLM-estimated probability of its response as an indication of the confidence of the LLM in the response. In this paper, we study how the LLM confidence in its answer depends on whether the model has been asked to answer directly or to provide the reasoning before answering. The results of the evaluation of questions on a wide range of topics in seven different models show that LLMs are more confident in their answers when they provide reasoning before the answer. This occurs regardless of whether the selected answer is correct. Our hypothesis is that this behavior is due to the reasoning that modifies the probability of the selected answer, as the LLM predicts the answer based on the input question and the reasoning that supports the selection made. Therefore, LLM estimated probabilities seem to have intrinsic limitations that should be understood in order to use them in evaluation procedures. Interestingly, the same behavior has been observed in humans, for whom explaining an answer increases confidence in its correctness.

  • 5 authors
·
Jan 16, 2025 2

Understanding the Impact of Confidence in Retrieval Augmented Generation: A Case Study in the Medical Domain

Retrieval Augmented Generation (RAG) complements the knowledge of Large Language Models (LLMs) by leveraging external information to enhance response accuracy for queries. This approach is widely applied in several fields by taking its advantage of injecting the most up-to-date information, and researchers are focusing on understanding and improving this aspect to unlock the full potential of RAG in such high-stakes applications. However, despite the potential of RAG to address these needs, the mechanisms behind the confidence levels of its outputs remain underexplored, although the confidence of information is very critical in some domains, such as finance, healthcare, and medicine. Our study focuses the impact of RAG on confidence within the medical domain under various configurations and models. We evaluate confidence by treating the model's predicted probability as its output and calculating Expected Calibration Error (ECE) and Adaptive Calibration Error (ACE) scores based on the probabilities and accuracy. In addition, we analyze whether the order of retrieved documents within prompts calibrates the confidence. Our findings reveal large variation in confidence and accuracy depending on the model, settings, and the format of input prompts. These results underscore the necessity of optimizing configurations based on the specific model and conditions.

  • 10 authors
·
Dec 28, 2024

Embers of Autoregression: Understanding Large Language Models Through the Problem They are Trained to Solve

The widespread adoption of large language models (LLMs) makes it important to recognize their strengths and limitations. We argue that in order to develop a holistic understanding of these systems we need to consider the problem that they were trained to solve: next-word prediction over Internet text. By recognizing the pressures that this task exerts we can make predictions about the strategies that LLMs will adopt, allowing us to reason about when they will succeed or fail. This approach - which we call the teleological approach - leads us to identify three factors that we hypothesize will influence LLM accuracy: the probability of the task to be performed, the probability of the target output, and the probability of the provided input. We predict that LLMs will achieve higher accuracy when these probabilities are high than when they are low - even in deterministic settings where probability should not matter. To test our predictions, we evaluate two LLMs (GPT-3.5 and GPT-4) on eleven tasks, and we find robust evidence that LLMs are influenced by probability in the ways that we have hypothesized. In many cases, the experiments reveal surprising failure modes. For instance, GPT-4's accuracy at decoding a simple cipher is 51% when the output is a high-probability word sequence but only 13% when it is low-probability. These results show that AI practitioners should be careful about using LLMs in low-probability situations. More broadly, we conclude that we should not evaluate LLMs as if they are humans but should instead treat them as a distinct type of system - one that has been shaped by its own particular set of pressures.

  • 5 authors
·
Sep 24, 2023

Language Models Prefer What They Know: Relative Confidence Estimation via Confidence Preferences

Language models (LMs) should provide reliable confidence estimates to help users detect mistakes in their outputs and defer to human experts when necessary. Asking a language model to assess its confidence ("Score your confidence from 0-1.") is a natural way of evaluating its uncertainty. However, models struggle to provide absolute assessments of confidence (i.e. judging confidence in answering a question independent of other questions) and the coarse-grained scores they produce are not useful for evaluating the correctness of their answers. We propose relative confidence estimation, where we match up questions against each other and ask the model to make relative judgments of confidence ("Which question are you more confident in answering correctly?"). Treating each question as a "player" in a series of matchups against other questions and the model's preferences as match outcomes, we can use rank aggregation methods like Elo rating and Bradley-Terry to translate the model's confidence preferences into confidence scores. We evaluate relative confidence estimation against absolute confidence estimation and self-consistency confidence methods on five state-of-the-art LMs -- GPT-4, GPT-4o, Gemini 1.5 Pro, Claude 3.5 Sonnet, and Llama 3.1 405B -- across 14 challenging STEM, social science, and commonsense reasoning question answering tasks. Our results demonstrate that relative confidence estimation consistently provides more reliable confidence scores than absolute confidence estimation, with average gains of 3.5% in selective classification AUC over direct absolute confidence estimation methods and 1.7% over self-consistency approaches across all models and datasets.

  • 3 authors
·
Feb 3, 2025 2

Modeling of learning curves with applications to pos tagging

An algorithm to estimate the evolution of learning curves on the whole of a training data base, based on the results obtained from a portion and using a functional strategy, is introduced. We approximate iteratively the sought value at the desired time, independently of the learning technique used and once a point in the process, called prediction level, has been passed. The proposal proves to be formally correct with respect to our working hypotheses and includes a reliable proximity condition. This allows the user to fix a convergence threshold with respect to the accuracy finally achievable, which extends the concept of stopping criterion and seems to be effective even in the presence of distorting observations. Our aim is to evaluate the training effort, supporting decision making in order to reduce the need for both human and computational resources during the learning process. The proposal is of interest in at least three operational procedures. The first is the anticipation of accuracy gain, with the purpose of measuring how much work is needed to achieve a certain degree of performance. The second relates the comparison of efficiency between systems at training time, with the objective of completing this task only for the one that best suits our requirements. The prediction of accuracy is also a valuable item of information for customizing systems, since we can estimate in advance the impact of settings on both the performance and the development costs. Using the generation of part-of-speech taggers as an example application, the experimental results are consistent with our expectations.

  • 3 authors
·
Feb 4, 2024

Experts Don't Cheat: Learning What You Don't Know By Predicting Pairs

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.

  • 4 authors
·
Feb 13, 2024

From Entropy to Epiplexity: Rethinking Information for Computationally Bounded Intelligence

Can we learn more from data than existed in the generating process itself? Can new and useful information be constructed from merely applying deterministic transformations to existing data? Can the learnable content in data be evaluated without considering a downstream task? On these questions, Shannon information and Kolmogorov complexity come up nearly empty-handed, in part because they assume observers with unlimited computational capacity and fail to target the useful information content. In this work, we identify and exemplify three seeming paradoxes in information theory: (1) information cannot be increased by deterministic transformations; (2) information is independent of the order of data; (3) likelihood modeling is merely distribution matching. To shed light on the tension between these results and modern practice, and to quantify the value of data, we introduce epiplexity, a formalization of information capturing what computationally bounded observers can learn from data. Epiplexity captures the structural content in data while excluding time-bounded entropy, the random unpredictable content exemplified by pseudorandom number generators and chaotic dynamical systems. With these concepts, we demonstrate how information can be created with computation, how it depends on the ordering of the data, and how likelihood modeling can produce more complex programs than present in the data generating process itself. We also present practical procedures to estimate epiplexity which we show capture differences across data sources, track with downstream performance, and highlight dataset interventions that improve out-of-distribution generalization. In contrast to principles of model selection, epiplexity provides a theoretical foundation for data selection, guiding how to select, generate, or transform data for learning systems.

  • 6 authors
·
Jan 6

Mind the Generation Process: Fine-Grained Confidence Estimation During LLM Generation

While large language models (LLMs) have demonstrated remarkable performance across diverse tasks, they fundamentally lack self-awareness and frequently exhibit overconfidence, assigning high confidence scores to incorrect predictions. Accurate confidence estimation is therefore critical for enhancing the trustworthiness and reliability of LLM-generated outputs. However, existing approaches suffer from coarse-grained scoring mechanisms that fail to provide fine-grained, continuous confidence estimates throughout the generation process. To address these limitations, we introduce FineCE, a novel confidence estimation method that delivers accurate, fine-grained confidence scores during text generation. Specifically, we first develop a comprehensive pipeline for constructing training data that effectively captures the underlying probabilistic distribution of LLM responses, and then train a model to predict confidence scores for arbitrary text sequences in a supervised manner. Furthermore, we propose a Backward Confidence Integration (BCI) strategy that leverages information from the subsequent text to enhance confidence estimation for the current sequence during inference. We also introduce three strategies for identifying optimal positions to perform confidence estimation within the generation process. Extensive experiments on multiple benchmark datasets demonstrate that FineCE consistently outperforms existing classical confidence estimation methods. Our code and all baselines used in the paper are available on GitHub.

  • 11 authors
·
Aug 16, 2025 2

LLM4DS: Evaluating Large Language Models for Data Science Code Generation

The adoption of Large Language Models (LLMs) for code generation in data science offers substantial potential for enhancing tasks such as data manipulation, statistical analysis, and visualization. However, the effectiveness of these models in the data science domain remains underexplored. This paper presents a controlled experiment that empirically assesses the performance of four leading LLM-based AI assistants-Microsoft Copilot (GPT-4 Turbo), ChatGPT (o1-preview), Claude (3.5 Sonnet), and Perplexity Labs (Llama-3.1-70b-instruct)-on a diverse set of data science coding challenges sourced from the Stratacratch platform. Using the Goal-Question-Metric (GQM) approach, we evaluated each model's effectiveness across task types (Analytical, Algorithm, Visualization) and varying difficulty levels. Our findings reveal that all models exceeded a 50% baseline success rate, confirming their capability beyond random chance. Notably, only ChatGPT and Claude achieved success rates significantly above a 60% baseline, though none of the models reached a 70% threshold, indicating limitations in higher standards. ChatGPT demonstrated consistent performance across varying difficulty levels, while Claude's success rate fluctuated with task complexity. Hypothesis testing indicates that task type does not significantly impact success rate overall. For analytical tasks, efficiency analysis shows no significant differences in execution times, though ChatGPT tended to be slower and less predictable despite high success rates. This study provides a structured, empirical evaluation of LLMs in data science, delivering insights that support informed model selection tailored to specific task demands. Our findings establish a framework for future AI assessments, emphasizing the value of rigorous evaluation beyond basic accuracy measures.

  • 4 authors
·
Nov 16, 2024

Can LLMs Express Their Uncertainty? An Empirical Evaluation of Confidence Elicitation in LLMs

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.

  • 7 authors
·
Jun 22, 2023

Why Has Predicting Downstream Capabilities of Frontier AI Models with Scale Remained Elusive?

Predictable behavior from scaling advanced AI systems is an extremely desirable property. Although a well-established literature exists on how pretraining performance scales, the literature on how particular downstream capabilities scale is significantly muddier. In this work, we take a step back and ask: why has predicting specific downstream capabilities with scale remained elusive? While many factors are certainly responsible, we identify a new factor that makes modeling scaling behavior on widely used multiple-choice question-answering benchmarks challenging. Using five model families and twelve well-established multiple-choice benchmarks, we show that downstream performance is computed from negative log likelihoods via a sequence of transformations that progressively degrade the statistical relationship between performance and scale. We then reveal the mechanism causing this degradation: downstream metrics require comparing the correct choice against a small number of specific incorrect choices, meaning accurately predicting downstream capabilities requires predicting not just how probability mass concentrates on the correct choice with scale, but also how probability mass fluctuates on specific incorrect choices with scale. We empirically study how probability mass on the correct choice co-varies with probability mass on incorrect choices with increasing compute, suggesting that scaling laws for incorrect choices might be achievable. Our work also explains why pretraining scaling laws are commonly regarded as more predictable than downstream capabilities and contributes towards establishing scaling-predictable evaluations of frontier AI models.

  • 9 authors
·
Jun 6, 2024

Look Before You Leap: An Exploratory Study of Uncertainty Measurement for Large Language Models

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.

  • 7 authors
·
Jul 16, 2023

Online Matching with Stochastic Rewards: Advanced Analyses Using Configuration Linear Programs

Mehta and Panigrahi (2012) proposed Online Matching with Stochastic Rewards, which generalizes the Online Bipartite Matching problem of Karp, Vazirani, and Vazirani (1990) by associating the edges with success probabilities. This new feature captures the pay-per-click model in online advertising. Recently, Huang and Zhang (2020) studied this problem under the online primal dual framework using the Configuration Linear Program (LP), and got the best known competitive ratios of the Stochastic Balance algorithm. Their work suggests that the more expressive Configuration LP is more suitable for this problem than the Matching LP. This paper advances the theory of Configuration LP in two directions. Our technical contribution includes a characterization of the joint matching outcome of an offline vertex and all its neighbors. This characterization may be of independent interest, and is aligned with the spirit of Configuration LP. By contrast, previous analyses of Ranking generally focus on only one neighbor. Second, we designed a Stochastic Configuration LP that captures a stochastic benchmark proposed by Goyal and Udwani (2020), who used a Path-based LP. The Stochastic Configuration LP is smaller and simpler than the Path-based LP. Moreover, using the new LP we improved the competitive ratio of Stochastic Balance from 0.596 to 0.611 when the success probabilities are infinitesimal, and to 0.613 when the success probabilities are further equal.

  • 6 authors
·
Sep 18, 2023

Calibrated Language Models Must Hallucinate

Recent language models have a mysterious tendency to generate false but plausible-sounding text. Such "hallucinations" are an obstacle to the usability of language-based AI systems and can harm people who rely upon their outputs. This work shows shows that there is an inherent statistical reason that pretrained language models hallucinate certain types of facts, having nothing to do with the transformer LM architecture or data quality. For "arbitrary" facts whose veracity cannot be determined from the training data, we show that hallucination is necessary for language models that satisfy a statistical calibration condition appropriate for generative language models. Specifically, if the maximum probability of any fact is bounded, we show that the probability of generating a hallucination is close to the fraction of facts that occur exactly once in the training data (a "Good-Turing" estimate), even assuming ideal training data without errors. One conclusion is that models pretrained to be sufficiently good predictors (i.e., calibrated) may require post-training to mitigate hallucinations on the type of arbitrary facts that tend to appear once in the training set. However, our analysis also suggests that there is no statistical reason that pretraining will lead to hallucination on facts that tend to appear more than once in the training data (like references to publications such as articles and books, whose hallucinations have been particularly notable and problematic) or on systematic facts (like arithmetic calculations). Therefore, different architectures and learning algorithms may mitigate these latter types of hallucinations.

  • 2 authors
·
Nov 24, 2023

Judging LLMs on a Simplex

Automated evaluation of free-form outputs from large language models (LLMs) is challenging because many distinct answers can be equally valid. A common practice is to use LLMs themselves as judges, but the theoretical properties of this approach are not yet well understood. We show that a geometric framework that represents both judges and candidates as points on a probability simplex can provide helpful insight on what is or is not identifiable using LLM judges. Our theoretical analysis uncovers a "phase transition" in ranking identifiability: for binary scoring systems, true rankings are identifiable even with weak judges under mild assumptions, while rankings become non-identifiable for three or more scoring levels even with infinite data, absent additional prior knowledge. This non-identifiability highlights how uncertainty in rankings stems from not only aleatoric uncertainty (i.e., inherent stochasticity in the data) but also epistemic uncertainty regarding which assumptions hold, an aspect that has received limited attention until now. To integrate both types of uncertainty, we use Bayesian inference to encode assumptions as priors and conduct sensitivity analysis of ranking estimates and credible intervals. Empirical evaluations across multiple benchmarks demonstrate that Bayesian inference yields more accurate rankings and substantially improves coverage rates. These results underscore the importance of taking a more holistic approach to uncertainty quantification when using LLMs as judges.

  • 4 authors
·
May 28, 2025

Tracing LLM Reasoning Processes with Strategic Games: A Framework for Planning, Revision, and Resource-Constrained Decision Making

Large language models (LLMs) are increasingly used for tasks that require complex reasoning. Most benchmarks focus on final outcomes but overlook the intermediate reasoning steps - such as planning, revision, and decision making under resource constraints. We argue that measuring these internal processes is essential for understanding model behavior and improving reliability. We propose using strategic games as a natural evaluation environment: closed, rule-based systems with clear states, limited resources, and automatic feedback. We introduce a framework that evaluates LLMs along three core dimensions: planning, revision, and resource-constrained decision making. To operationalize this, we define metrics beyond win rate, including overcorrection risk rate, correction success rate, improvement slope, and over-budget ratio. In 4320 adversarial rounds across 12 leading models, ChatGPT-o3-mini achieves the top composite score, with a win rate of 74.7 percent, a correction success rate of 78.6 percent, and an improvement slope of 0.041. By contrast, Qwen-Plus, despite an overcorrection risk rate of 81.6 percent, wins only 25.6 percent of its matches - primarily due to excessive resource use. We also observe a negative correlation between overcorrection risk rate and correction success rate (Pearson r = -0.51, p = 0.093), suggesting that more frequent edits do not always improve outcomes. Our findings highlight the value of assessing not only what LLMs decide but how they arrive at those decisions

  • 8 authors
·
Jun 13, 2025

Attentiveness to Answer Choices Doesn't Always Entail High QA Accuracy

When large language models (LMs) are applied in zero- or few-shot settings to discriminative tasks such as multiple-choice questions, their attentiveness (i.e., probability mass) is spread across many vocabulary tokens that are not valid choices. Such a spread across multiple surface forms with identical meaning is thought to cause an underestimation of a model's true performance, referred to as the "surface form competition" (SFC) hypothesis. This has motivated the introduction of various probability normalization methods. However, many core questions remain unanswered. How do we measure SFC or attentiveness? Are there direct ways of increasing attentiveness on valid choices? Does increasing attentiveness always improve task accuracy? We propose a mathematical formalism for studying this phenomenon, provide a metric for quantifying attentiveness, and identify a simple method for increasing it -- namely, in-context learning with even just one example containing answer choices. The formalism allows us to quantify SFC and bound its impact. Our experiments on three diverse datasets and six LMs reveal several surprising findings. For example, encouraging models to generate a valid answer choice can, in fact, be detrimental to task performance for some LMs, and prior probability normalization methods are less effective (sometimes even detrimental) to instruction-tuned LMs. We conclude with practical insights for effectively using prompted LMs for multiple-choice tasks.

  • 5 authors
·
May 23, 2023

Beating the average: how to generate profit by exploiting the inefficiencies of soccer betting

In economy, markets are denoted as efficient when it is impossible to systematically generate profits which outperform the average. In the past years, the concept has been tested in other domains such as the growing sports betting market. Surprisingly, despite its large size and its level of maturity, sports betting shows traits of inefficiency. The anomalies indicate the existence of strategies which shift betting from a game of chance towards a game of skill. This article shows an example for an inefficiency detected in the German soccer betting TOTO 13er Wette, which is operated by state-run lottery agencies. Gamblers have to guess the outcome (win, draw, loss) of 13 soccer matches listed on a lottery tip. Applying stochastic methods, a recipe is presented to determine hit rates for single match outcomes. More important, the recipe provides the number of lottery tips required to achieve a specific number of strikes (number of correct match forecasts per lottery tip) for any given level of safety. An approximation is derived to cope with large numbers in hypergeometric distributions, valid under certain constraints. Overall, the strategy does lead to returns exceeding the aggregated lottery fees, resulting in moderate, but consistent profits. It is briefly discussed if lessions learned from soccer betting can be transferred back to financial markets, because gamblers and retail investors face similar challenges and opportunities.

  • 1 authors
·
Mar 12, 2023

Evaluating ChatGPT as a Recommender System: A Rigorous Approach

Recent popularity surrounds large AI language models due to their impressive natural language capabilities. They contribute significantly to language-related tasks, including prompt-based learning, making them valuable for various specific tasks. This approach unlocks their full potential, enhancing precision and generalization. Research communities are actively exploring their applications, with ChatGPT receiving recognition. Despite extensive research on large language models, their potential in recommendation scenarios still needs to be explored. This study aims to fill this gap by investigating ChatGPT's capabilities as a zero-shot recommender system. Our goals include evaluating its ability to use user preferences for recommendations, reordering existing recommendation lists, leveraging information from similar users, and handling cold-start situations. We assess ChatGPT's performance through comprehensive experiments using three datasets (MovieLens Small, Last.FM, and Facebook Book). We compare ChatGPT's performance against standard recommendation algorithms and other large language models, such as GPT-3.5 and PaLM-2. To measure recommendation effectiveness, we employ widely-used evaluation metrics like Mean Average Precision (MAP), Recall, Precision, F1, normalized Discounted Cumulative Gain (nDCG), Item Coverage, Expected Popularity Complement (EPC), Average Coverage of Long Tail (ACLT), Average Recommendation Popularity (ARP), and Popularity-based Ranking-based Equal Opportunity (PopREO). Through thoroughly exploring ChatGPT's abilities in recommender systems, our study aims to contribute to the growing body of research on the versatility and potential applications of large language models. Our experiment code is available on the GitHub repository: https://github.com/sisinflab/Recommender-ChatGPT

  • 6 authors
·
Sep 7, 2023

Conformal Information Pursuit for Interactively Guiding Large Language Models

A significant use case of instruction-finetuned Large Language Models (LLMs) is to solve question-answering tasks interactively. In this setting, an LLM agent is tasked with making a prediction by sequentially querying relevant information from the user, as opposed to a single-turn conversation. This paper explores sequential querying strategies that aim to minimize the expected number of queries. One such strategy is Information Pursuit (IP), a greedy algorithm that at each iteration selects the query that maximizes information gain or equivalently minimizes uncertainty. However, obtaining accurate estimates of mutual information or conditional entropy for LLMs is very difficult in practice due to over- or under-confident LLM probabilities, which leads to suboptimal query selection and predictive performance. To better estimate the uncertainty at each iteration, we propose Conformal Information Pursuit (C-IP), an alternative approach to sequential information gain based on conformal prediction sets. More specifically, C-IP leverages a relationship between prediction sets and conditional entropy at each iteration to estimate uncertainty based on the average size of conformal prediction sets. In contrast to conditional entropy, we find that conformal prediction sets are a distribution-free and robust method of measuring uncertainty. Experiments with 20 Questions show that C-IP obtains better predictive performance and shorter query-answer chains compared to previous approaches to IP and uncertainty-based chain-of-thought methods. Furthermore, extending to an interactive medical setting between a doctor and a patient on the MediQ dataset, C-IP achieves competitive performance with direct single-turn prediction while offering greater interpretability.

  • 5 authors
·
Jul 3, 2025