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Jun 4

Self-Generated In-Context Examples Improve LLM Agents for Sequential Decision-Making Tasks

Many methods for improving Large Language Model (LLM) agents for sequential decision-making tasks depend on task-specific knowledge engineering--such as prompt tuning, curated in-context examples, or customized observation and action spaces. Using these approaches, agent performance improves with the quality or amount of knowledge engineering invested. Instead, we investigate how LLM agents can automatically improve their performance by learning in-context from their own successful experiences on similar tasks. Rather than relying on task-specific knowledge engineering, we focus on constructing and refining a database of self-generated examples. We demonstrate that even a naive accumulation of successful trajectories across training tasks boosts test performance on three benchmarks: ALFWorld (73% to 89%), Wordcraft (55% to 64%), and InterCode-SQL (75% to 79%)--matching the performance the initial agent achieves if allowed two to three attempts per task. We then introduce two extensions: (1) database-level selection through population-based training to identify high-performing example collections, and (2) exemplar-level selection that retains individual trajectories based on their empirical utility as in-context examples. These extensions further enhance performance, achieving 91% on ALFWorld--matching more complex approaches that employ task-specific components and prompts. Our results demonstrate that automatic trajectory database construction offers a compelling alternative to labor-intensive knowledge engineering.

  • 3 authors
·
Apr 30, 2025 1

Distilling a Small Utility-Based Passage Selector to Enhance Retrieval-Augmented Generation

Retrieval-augmented generation (RAG) enhances large language models (LLMs) by incorporating retrieved information. Standard retrieval process prioritized relevance, focusing on topical alignment between queries and passages. In contrast, in RAG, the emphasis has shifted to utility, which considers the usefulness of passages for generating accurate answers. Despite empirical evidence showing the benefits of utility-based retrieval in RAG, the high computational cost of using LLMs for utility judgments limits the number of passages evaluated. This restriction is problematic for complex queries requiring extensive information. To address this, we propose a method to distill the utility judgment capabilities of LLMs into smaller, more efficient models. Our approach focuses on utility-based selection rather than ranking, enabling dynamic passage selection tailored to specific queries without the need for fixed thresholds. We train student models to learn pseudo-answer generation and utility judgments from teacher LLMs, using a sliding window method that dynamically selects useful passages. Our experiments demonstrate that utility-based selection provides a flexible and cost-effective solution for RAG, significantly reducing computational costs while improving answer quality. We present the distillation results using Qwen3-32B as the teacher model for both relevance ranking and utility-based selection, distilled into RankQwen1.7B and UtilityQwen1.7B. Our findings indicate that for complex questions, utility-based selection is more effective than relevance ranking in enhancing answer generation performance. We will release the relevance ranking and utility-based selection annotations for the MS MARCO dataset, supporting further research in this area.

  • 7 authors
·
Oct 8, 2025

Utility-Probability Duality of Neural Networks

It is typically understood that the training of modern neural networks is a process of fitting the probability distribution of desired output. However, recent paradoxical observations in a number of language generation tasks let one wonder if this canonical probability-based explanation can really account for the empirical success of deep learning. To resolve this issue, we propose an alternative utility-based explanation to the standard supervised learning procedure in deep learning. The basic idea is to interpret the learned neural network not as a probability model but as an ordinal utility function that encodes the preference revealed in training data. In this perspective, training of the neural network corresponds to a utility learning process. Specifically, we show that for all neural networks with softmax outputs, the SGD learning dynamic of maximum likelihood estimation (MLE) can be seen as an iteration process that optimizes the neural network toward an optimal utility function. This utility-based interpretation can explain several otherwise-paradoxical observations about the neural networks thus trained. Moreover, our utility-based theory also entails an equation that can transform the learned utility values back to a new kind of probability estimation with which probability-compatible decision rules enjoy dramatic (double-digits) performance improvements. These evidences collectively reveal a phenomenon of utility-probability duality in terms of what modern neural networks are (truly) modeling: We thought they are one thing (probabilities), until the unexplainable showed up; changing mindset and treating them as another thing (utility values) largely reconcile the theory, despite remaining subtleties regarding its original (probabilistic) identity.

  • 2 authors
·
May 24, 2023

Can large language models provide useful feedback on research papers? A large-scale empirical analysis

Expert feedback lays the foundation of rigorous research. However, the rapid growth of scholarly production and intricate knowledge specialization challenge the conventional scientific feedback mechanisms. High-quality peer reviews are increasingly difficult to obtain. Researchers who are more junior or from under-resourced settings have especially hard times getting timely feedback. With the breakthrough of large language models (LLM) such as GPT-4, there is growing interest in using LLMs to generate scientific feedback on research manuscripts. However, the utility of LLM-generated feedback has not been systematically studied. To address this gap, we created an automated pipeline using GPT-4 to provide comments on the full PDFs of scientific papers. We evaluated the quality of GPT-4's feedback through two large-scale studies. We first quantitatively compared GPT-4's generated feedback with human peer reviewer feedback in 15 Nature family journals (3,096 papers in total) and the ICLR machine learning conference (1,709 papers). The overlap in the points raised by GPT-4 and by human reviewers (average overlap 30.85% for Nature journals, 39.23% for ICLR) is comparable to the overlap between two human reviewers (average overlap 28.58% for Nature journals, 35.25% for ICLR). The overlap between GPT-4 and human reviewers is larger for the weaker papers. We then conducted a prospective user study with 308 researchers from 110 US institutions in the field of AI and computational biology to understand how researchers perceive feedback generated by our GPT-4 system on their own papers. Overall, more than half (57.4%) of the users found GPT-4 generated feedback helpful/very helpful and 82.4% found it more beneficial than feedback from at least some human reviewers. While our findings show that LLM-generated feedback can help researchers, we also identify several limitations.

  • 12 authors
·
Oct 3, 2023

Feature-Selective Representation Misdirection for Machine Unlearning

As large language models (LLMs) are increasingly adopted in safety-critical and regulated sectors, the retention of sensitive or prohibited knowledge introduces escalating risks, ranging from privacy leakage to regulatory non-compliance to to potential misuse, and so on. Recent studies suggest that machine unlearning can help ensure deployed models comply with evolving legal, safety, and governance requirements. However, current unlearning techniques assume clean separation between forget and retain datasets, which is challenging in operational settings characterized by highly entangled distributions. In such scenarios, perturbation-based methods often degrade general model utility or fail to ensure safety. To address this, we propose Selective Representation Misdirection for Unlearning (SRMU), a novel principled activation-editing framework that enforces feature-aware and directionally controlled perturbations. Unlike indiscriminate model weights perturbations, SRMU employs a structured misdirection vector with an activation importance map. The goal is to allow SRMU selectively suppresses harmful representations while preserving the utility on benign ones. Experiments are conducted on the widely used WMDP benchmark across low- and high-entanglement configurations. Empirical results reveal that SRMU delivers state-of-the-art unlearning performance with minimal utility losses, and remains effective under 20-30\% overlap where existing baselines collapse. SRMU provides a robust foundation for safety-driven model governance, privacy compliance, and controlled knowledge removal in the emerging LLM-based applications. We release the replication package at https://figshare.com/s/d5931192a8824de26aff.

  • 4 authors
·
Dec 17, 2025

LLM Unlearning via Loss Adjustment with Only Forget Data

Unlearning in Large Language Models (LLMs) is essential for ensuring ethical and responsible AI use, especially in addressing privacy leak, bias, safety, and evolving regulations. Existing approaches to LLM unlearning often rely on retain data or a reference LLM, yet they struggle to adequately balance unlearning performance with overall model utility. This challenge arises because leveraging explicit retain data or implicit knowledge of retain data from a reference LLM to fine-tune the model tends to blur the boundaries between the forgotten and retain data, as different queries often elicit similar responses. In this work, we propose eliminating the need to retain data or the reference LLM for response calibration in LLM unlearning. Recognizing that directly applying gradient ascent on the forget data often leads to optimization instability and poor performance, our method guides the LLM on what not to respond to, and importantly, how to respond, based on the forget data. Hence, we introduce Forget data only Loss AjustmenT (FLAT), a "flat" loss adjustment approach which addresses these issues by maximizing f-divergence between the available template answer and the forget answer only w.r.t. the forget data. The variational form of the defined f-divergence theoretically provides a way of loss adjustment by assigning different importance weights for the learning w.r.t. template responses and the forgetting of responses subject to unlearning. Empirical results demonstrate that our approach not only achieves superior unlearning performance compared to existing methods but also minimizes the impact on the model's retained capabilities, ensuring high utility across diverse tasks, including copyrighted content unlearning on Harry Potter dataset and MUSE Benchmark, and entity unlearning on the TOFU dataset.

  • 9 authors
·
Oct 14, 2024

DP-TLDM: Differentially Private Tabular Latent Diffusion Model

Synthetic data from generative models emerges as the privacy-preserving data sharing solution. Such a synthetic data set shall resemble the original data without revealing identifiable private information. Till date, the prior focus on limited types of tabular synthesizers and a small number of privacy attacks, particularly on Generative Adversarial Networks, and overlooks membership inference attacks and defense strategies, i.e., differential privacy. Motivated by the conundrum of keeping high data quality and low privacy risk of synthetic data tables, we propose DPTLDM, Differentially Private Tabular Latent Diffusion Model, which is composed of an autoencoder network to encode the tabular data and a latent diffusion model to synthesize the latent tables. Following the emerging f-DP framework, we apply DP-SGD to train the auto-encoder in combination with batch clipping and use the separation value as the privacy metric to better capture the privacy gain from DP algorithms. Our empirical evaluation demonstrates that DPTLDM is capable of achieving a meaningful theoretical privacy guarantee while also significantly enhancing the utility of synthetic data. Specifically, compared to other DP-protected tabular generative models, DPTLDM improves the synthetic quality by an average of 35% in data resemblance, 15% in the utility for downstream tasks, and 50% in data discriminability, all while preserving a comparable level of privacy risk.

  • 5 authors
·
Mar 12, 2024

Efficient Machine Unlearning via Influence Approximation

Due to growing privacy concerns, machine unlearning, which aims at enabling machine learning models to ``forget" specific training data, has received increasing attention. Among existing methods, influence-based unlearning has emerged as a prominent approach due to its ability to estimate the impact of individual training samples on model parameters without retraining. However, this approach suffers from prohibitive computational overhead arising from the necessity to compute the Hessian matrix and its inverse across all training samples and parameters, rendering it impractical for large-scale models and scenarios involving frequent data deletion requests. This highlights the difficulty of forgetting. Inspired by cognitive science, which suggests that memorizing is easier than forgetting, this paper establishes a theoretical link between memorizing (incremental learning) and forgetting (unlearning). This connection allows machine unlearning to be addressed from the perspective of incremental learning. Unlike the time-consuming Hessian computations in unlearning (forgetting), incremental learning (memorizing) typically relies on more efficient gradient optimization, which supports the aforementioned cognitive theory. Based on this connection, we introduce the Influence Approximation Unlearning (IAU) algorithm for efficient machine unlearning from the incremental perspective. Extensive empirical evaluations demonstrate that IAU achieves a superior balance among removal guarantee, unlearning efficiency, and comparable model utility, while outperforming state-of-the-art methods across diverse datasets and model architectures. Our code is available at https://github.com/Lolo1222/IAU.

  • 4 authors
·
Jul 31, 2025 2

Wrong Answers Can Also Be Useful: PlausibleQA -- A Large-Scale QA Dataset with Answer Plausibility Scores

Large Language Models (LLMs) are revolutionizing information retrieval, with chatbots becoming an important source for answering user queries. As by their design, LLMs prioritize generating correct answers, the value of highly plausible yet incorrect answers (candidate answers) tends to be overlooked. However, such answers can still prove useful, for example, they can play a crucial role in tasks like Multiple-Choice Question Answering (MCQA) and QA Robustness Assessment (QARA). Existing QA datasets primarily focus on correct answers without explicit consideration of the plausibility of other candidate answers, limiting opportunity for more nuanced evaluations of models. To address this gap, we introduce PlausibleQA, a large-scale dataset comprising 10,000 questions and 100,000 candidate answers, each annotated with plausibility scores and justifications for their selection. Additionally, the dataset includes 900,000 justifications for pairwise comparisons between candidate answers, further refining plausibility assessments. We evaluate PlausibleQA through human assessments and empirical experiments, demonstrating its utility in MCQA and QARA analysis. Our findings show that plausibility-aware approaches are effective for MCQA distractor generation and QARA. We release PlausibleQA as a resource for advancing QA research and enhancing LLM performance in distinguishing plausible distractors from correct answers.

  • 4 authors
·
Feb 22, 2025

RULE: Reinforcement UnLEarning Achieves Forget-Retain Pareto Optimality

The widespread deployment of Large Language Models (LLMs) trained on massive, uncurated corpora has raised growing concerns about the inclusion of sensitive, copyrighted, or illegal content. This has led to increasing interest in LLM unlearning: the task of selectively removing specific information from a model without retraining from scratch or degrading overall utility. However, existing methods often rely on large-scale forget and retain datasets, and suffer from unnatural responses, poor generalization, or catastrophic utility loss. In this work, we propose Reinforcement UnLearning (RULE), an efficient framework that formulates unlearning as a refusal boundary optimization problem. RULE is trained with a small portion of the forget set and synthesized boundary queries, using a verifiable reward function that encourages safe refusal on forget--related queries while preserving helpful responses on permissible inputs. We provide both theoretical and empirical evidence demonstrating the effectiveness of RULE in achieving targeted unlearning without compromising model utility. Experimental results show that, with only 12% forget set and 8% synthesized boundary data, RULE outperforms existing baselines by up to 17.5% forget quality and 16.3% naturalness response while maintaining general utility, achieving forget--retain Pareto optimality. Remarkably, we further observe that RULE improves the naturalness of model outputs, enhances training efficiency, and exhibits strong generalization ability, generalizing refusal behavior to semantically related but unseen queries.

  • 8 authors
·
Jun 7, 2025

Efficient Adversarial Training in LLMs with Continuous Attacks

Large language models (LLMs) are vulnerable to adversarial attacks that can bypass their safety guardrails. In many domains, adversarial training has proven to be one of the most promising methods to reliably improve robustness against such attacks. Yet, in the context of LLMs, current methods for adversarial training are hindered by the high computational costs required to perform discrete adversarial attacks at each training iteration. We address this problem by instead calculating adversarial attacks in the continuous embedding space of the LLM, which is orders of magnitudes more efficient. We propose a fast adversarial training algorithm (C-AdvUL) composed of two losses: the first makes the model robust on continuous embedding attacks computed on an adversarial behaviour dataset; the second ensures the usefulness of the final model by fine-tuning on utility data. Moreover, we introduce C-AdvIPO, an adversarial variant of IPO that does not require utility data for adversarially robust alignment. Our empirical evaluation on four models from different families (Gemma, Phi3, Mistral, Zephyr) and at different scales (2B, 3.8B, 7B) shows that both algorithms substantially enhance LLM robustness against discrete attacks (GCG, AutoDAN, PAIR), while maintaining utility. Our results demonstrate that robustness to continuous perturbations can extrapolate to discrete threat models. Thereby, we present a path toward scalable adversarial training algorithms for robustly aligning LLMs.

  • 5 authors
·
May 24, 2024

Reasoning Algorithmically in Graph Neural Networks

The development of artificial intelligence systems with advanced reasoning capabilities represents a persistent and long-standing research question. Traditionally, the primary strategy to address this challenge involved the adoption of symbolic approaches, where knowledge was explicitly represented by means of symbols and explicitly programmed rules. However, with the advent of machine learning, there has been a paradigm shift towards systems that can autonomously learn from data, requiring minimal human guidance. In light of this shift, in latest years, there has been increasing interest and efforts at endowing neural networks with the ability to reason, bridging the gap between data-driven learning and logical reasoning. Within this context, Neural Algorithmic Reasoning (NAR) stands out as a promising research field, aiming to integrate the structured and rule-based reasoning of algorithms with the adaptive learning capabilities of neural networks, typically by tasking neural models to mimic classical algorithms. In this dissertation, we provide theoretical and practical contributions to this area of research. We explore the connections between neural networks and tropical algebra, deriving powerful architectures that are aligned with algorithm execution. Furthermore, we discuss and show the ability of such neural reasoners to learn and manipulate complex algorithmic and combinatorial optimization concepts, such as the principle of strong duality. Finally, in our empirical efforts, we validate the real-world utility of NAR networks across different practical scenarios. This includes tasks as diverse as planning problems, large-scale edge classification tasks and the learning of polynomial-time approximate algorithms for NP-hard combinatorial problems. Through this exploration, we aim to showcase the potential integrating algorithmic reasoning in machine learning models.

  • 1 authors
·
Feb 20, 2024

From Principle to Practice: Vertical Data Minimization for Machine Learning

Aiming to train and deploy predictive models, organizations collect large amounts of detailed client data, risking the exposure of private information in the event of a breach. To mitigate this, policymakers increasingly demand compliance with the data minimization (DM) principle, restricting data collection to only that data which is relevant and necessary for the task. Despite regulatory pressure, the problem of deploying machine learning models that obey DM has so far received little attention. In this work, we address this challenge in a comprehensive manner. We propose a novel vertical DM (vDM) workflow based on data generalization, which by design ensures that no full-resolution client data is collected during training and deployment of models, benefiting client privacy by reducing the attack surface in case of a breach. We formalize and study the corresponding problem of finding generalizations that both maximize data utility and minimize empirical privacy risk, which we quantify by introducing a diverse set of policy-aligned adversarial scenarios. Finally, we propose a range of baseline vDM algorithms, as well as Privacy-aware Tree (PAT), an especially effective vDM algorithm that outperforms all baselines across several settings. We plan to release our code as a publicly available library, helping advance the standardization of DM for machine learning. Overall, we believe our work can help lay the foundation for further exploration and adoption of DM principles in real-world applications.

  • 4 authors
·
Nov 17, 2023

LLM-Specific Utility: A New Perspective for Retrieval-Augmented Generation

Retrieval-augmented generation (RAG) is typically optimized for topical relevance, yet its success ultimately depends on whether retrieved passages are useful for a large language model (LLM) to generate correct and complete answers. We argue that such utility is often LLM-specific rather than universal, due to differences in models' knowledge, reasoning, and ability to leverage evidence. We formalize LLM-specific utility as the performance improvement of a target LLM when a passage is provided, compared to answering without evidence. To systematically study LLM-specific utility, we construct a benchmark of LLM-specific gold utilitarian passages for four LLMs (Qwen3-8B/14B/32B and Llama3.1-8B) on three QA datasets (Natural Questions, TriviaQA, and MS MARCO-FQA). Our analysis shows that utilitarian passages are model-dependent and non-transferable: each LLM performs best with its own utilitarian evidence, while evidence optimized for other LLMs is consistently suboptimal. Human-annotated evidence remains a strong general baseline but does not fully match individual LLM utility needs. We further introduce the LLM-specific utility judgment task and find that existing utility-aware selection and scoring methods largely capture model-agnostic usefulness and struggle to reliably estimate LLM-specific utility. Overall, our findings highlight the limitations of current utility-aware retrieval and motivate generator-tailored evidence selection for improving RAG.

  • 7 authors
·
Oct 13, 2025

HLER: Human-in-the-Loop Economic Research via Multi-Agent Pipelines for Empirical Discovery

Large language models (LLMs) have enabled agent-based systems that aim to automate scientific research workflows. Most existing approaches focus on fully autonomous discovery, where AI systems generate research ideas, conduct analyses, and produce manuscripts with minimal human involvement. However, empirical research in economics and the social sciences poses additional constraints: research questions must be grounded in available datasets, identification strategies require careful design, and human judgment remains essential for evaluating economic significance. We introduce HLER (Human-in-the-Loop Economic Research), a multi-agent architecture that supports empirical research automation while preserving critical human oversight. The system orchestrates specialized agents for data auditing, data profiling, hypothesis generation, econometric analysis, manuscript drafting, and automated review. A key design principle is dataset-aware hypothesis generation, where candidate research questions are constrained by dataset structure, variable availability, and distributional diagnostics, reducing infeasible or hallucinated hypotheses. HLER further implements a two-loop architecture: a question quality loop that screens and selects feasible hypotheses, and a research revision loop where automated review triggers re-analysis and manuscript revision. Human decision gates are embedded at key stages, allowing researchers to guide the automated pipeline. Experiments on three empirical datasets show that dataset-aware hypothesis generation produces feasible research questions in 87% of cases (versus 41% under unconstrained generation), while complete empirical manuscripts can be produced at an average API cost of 0.8-1.5 per run. These results suggest that Human-AI collaborative pipelines may provide a practical path toward scalable empirical research.

  • 2 authors
·
Mar 7

DailyDilemmas: Revealing Value Preferences of LLMs with Quandaries of Daily Life

As we increasingly seek guidance from LLMs for decision-making in daily life, many of these decisions are not clear-cut and depend significantly on the personal values and ethical standards of the users. We present DailyDilemmas, a dataset of 1,360 moral dilemmas encountered in everyday life. Each dilemma includes two possible actions and with each action, the affected parties and human values invoked. Based on these dilemmas, we consolidated a set of human values across everyday topics e.g., interpersonal relationships, workplace, and environmental issues. We evaluated LLMs on these dilemmas to determine what action they will take and the values represented by these actions. Then, we analyzed these values through the lens of five popular theories inspired by sociology, psychology and philosophy. These theories are: World Value Survey, Moral Foundation Theory, Maslow's Hierarchy of Needs, Aristotle's Virtues, and Plutchik Wheel of Emotion. We find that LLMs are most aligned with the self-expression over survival values in terms of World Value Survey, care over loyalty in Moral Foundation Theory. Interestingly, we find large preferences differences in models for some core values such as truthfulness e.g., Mixtral-8x7B model tends to neglect it by 9.7% while GPT-4-turbo model tends to select it by 9.4%. We also study the recent guidance released by OpenAI (ModelSpec), and Anthropic (Constitutional AI) to understand how their released principles reflect their actual value prioritization when facing nuanced moral reasoning in daily-life settings. We find that end users cannot effectively steer such prioritization using system prompts.

  • 3 authors
·
Oct 3, 2024

Impossibility and Uncertainty Theorems in AI Value Alignment (or why your AGI should not have a utility function)

Utility functions or their equivalents (value functions, objective functions, loss functions, reward functions, preference orderings) are a central tool in most current machine learning systems. These mechanisms for defining goals and guiding optimization run into practical and conceptual difficulty when there are independent, multi-dimensional objectives that need to be pursued simultaneously and cannot be reduced to each other. Ethicists have proved several impossibility theorems that stem from this origin; those results appear to show that there is no way of formally specifying what it means for an outcome to be good for a population without violating strong human ethical intuitions (in such cases, the objective function is a social welfare function). We argue that this is a practical problem for any machine learning system (such as medical decision support systems or autonomous weapons) or rigidly rule-based bureaucracy that will make high stakes decisions about human lives: such systems should not use objective functions in the strict mathematical sense. We explore the alternative of using uncertain objectives, represented for instance as partially ordered preferences, or as probability distributions over total orders. We show that previously known impossibility theorems can be transformed into uncertainty theorems in both of those settings, and prove lower bounds on how much uncertainty is implied by the impossibility results. We close by proposing two conjectures about the relationship between uncertainty in objectives and severe unintended consequences from AI systems.

  • 1 authors
·
Dec 31, 2018

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

Efficient Estimation of Material Property Curves and Surfaces via Active Learning

The relationship between material properties and independent variables such as temperature, external field or time, is usually represented by a curve or surface in a multi-dimensional space. Determining such a curve or surface requires a series of experiments or calculations which are often time and cost consuming. A general strategy uses an appropriate utility function to sample the space to recommend the next optimal experiment or calculation within an active learning loop. However, knowing what the optimal sampling strategy to use to minimize the number of experiments is an outstanding problem. We compare a number of strategies based on directed exploration on several materials problems of varying complexity using a Kriging based model. These include one dimensional curves such as the fatigue life curve for 304L stainless steel and the Liquidus line of the Fe-C phase diagram, surfaces such as the Hartmann 3 function in 3D space and the fitted intermolecular potential for Ar-SH, and a four dimensional data set of experimental measurements for BaTiO3 based ceramics. We also consider the effects of experimental noise on the Hartmann 3 function. We find that directed exploration guided by maximum variance provides better performance overall, converging faster across several data sets. However, for certain problems, the trade-off methods incorporating exploitation can perform at least as well, if not better than maximum variance. Thus, we discuss how the choice of the utility function depends on the distribution of the data, the model performance and uncertainties, additive noise as well as the budget.

  • 7 authors
·
Oct 14, 2020

Compound Estimation for Binomials

Many applications involve estimating the mean of multiple binomial outcomes as a common problem -- assessing intergenerational mobility of census tracts, estimating prevalence of infectious diseases across countries, and measuring click-through rates for different demographic groups. The most standard approach is to report the plain average of each outcome. Despite simplicity, the estimates are noisy when the sample sizes or mean parameters are small. In contrast, the Empirical Bayes (EB) methods are able to boost the average accuracy by borrowing information across tasks. Nevertheless, the EB methods require a Bayesian model where the parameters are sampled from a prior distribution which, unlike the commonly-studied Gaussian case, is unidentified due to discreteness of binomial measurements. Even if the prior distribution is known, the computation is difficult when the sample sizes are heterogeneous as there is no simple joint conjugate prior for the sample size and mean parameter. In this paper, we consider the compound decision framework which treats the sample size and mean parameters as fixed quantities. We develop an approximate Stein's Unbiased Risk Estimator (SURE) for the average mean squared error given any class of estimators. For a class of machine learning-assisted linear shrinkage estimators, we establish asymptotic optimality, regret bounds, and valid inference. Unlike existing work, we work with the binomials directly without resorting to Gaussian approximations. This allows us to work with small sample sizes and/or mean parameters in both one-sample and two-sample settings. We demonstrate our approach using three datasets on firm discrimination, education outcomes, and innovation rates.

  • 2 authors
·
Dec 30, 2025