Counterfactual explainability seeks to uncover model decisions by identifying minimal changes to the input that alter the predicted outcome. This task becomes particularly challenging for graph data due to preserving structural integrity and semantic meaning. Unlike prior approaches that rely on forward perturbation mechanisms, we introduce Graph Inverse Style Transfer (GIST), the first framework to re-imagine graph counterfactual generation as a backtracking process, leveraging spectral style transfer. By aligning the global structure with the original input spectrum and preserving local content faithfulness, GIST produces valid counterfactuals as interpolations between the input style and counterfactual content. Tested on 8 binary and multi-class graph classification benchmarks, GIST achieves a remarkable +7.6% improvement in the validity of produced counterfactuals and significant gains (+45.5%) in faithfully explaining the true class distribution. Additionally, GIST's backtracking mechanism effectively mitigates overshooting the underlying predictor's decision boundary, minimizing the spectral differences between the input and the counterfactuals. These results challenge traditional forward perturbation methods, offering a novel perspective that advances graph explainability.
Drones can inspect overhead power lines while they remain energized, significantly simplifying the inspection process. However, localizing a drone relative to all conductors using an onboard LiDAR sensor presents several challenges: (1) conductors provide minimal surface for LiDAR beams limiting the number of conductor points in a scan, (2) not all conductors are consistently detected, and (3) distinguishing LiDAR points corresponding to conductors from other objects, such as trees and pylons, is difficult. This paper proposes an estimation approach that minimizes the error between LiDAR measurements and a single geometric model representing the entire conductor array, rather than tracking individual conductors separately. Experimental results, using data from a power line drone inspection, demonstrate that this method achieves accurate tracking, with a solver converging under 50 ms per frame, even in the presence of partial observations, noise, and outliers. A sensitivity analysis shows that the estimation approach can tolerate up to twice as many outlier points as valid conductors measurements.
Sampling physically valid ligand-binding poses remains a major challenge in molecular docking, particularly for unseen or structurally diverse targets. We introduce PocketVina, a fast and memory-efficient, search-based docking framework that combines pocket prediction with systematic multi-pocket exploration. We evaluate PocketVina across four established benchmarks--PDBbind2020 (timesplit and unseen), DockGen, Astex, and PoseBusters--and observe consistently strong performance in sampling physically valid docking poses. PocketVina achieves state-of-the-art performance when jointly considering ligand RMSD and physical validity (PB-valid), while remaining competitive with deep learning-based approaches in terms of RMSD alone, particularly on structurally diverse and previously unseen targets. PocketVina also maintains state-of-the-art physically valid docking accuracy across ligands with varying degrees of flexibility. We further introduce TargetDock-AI, a benchmarking dataset we curated, consisting of over 500000 protein-ligand pairs, and a partition of the dataset labeled with PubChem activity annotations. On this large-scale dataset, PocketVina successfully discriminates active from inactive targets, outperforming a deep learning baseline while requiring significantly less GPU memory and runtime. PocketVina offers a robust and scalable docking strategy that requires no task-specific training and runs efficiently on standard GPUs, making it well-suited for high-throughput virtual screening and structure-based drug discovery.
The most popular graph indices for vector search use principles from computational geometry to build the graph. Hence, their formal graph navigability guarantees are only valid in Euclidean space. In this work, we show that machine learning can be used to build graph indices for vector search in metric and non-metric vector spaces (e.g., for inner product similarity). From this novel perspective, we introduce the Support Vector Graph (SVG), a new type of graph index that leverages kernel methods to establish the graph connectivity and that comes with formal navigability guarantees valid in metric and non-metric vector spaces. In addition, we interpret the most popular graph indices, including HNSW and DiskANN, as particular specializations of SVG and show that new indices can be derived from the principles behind this specialization. Finally, we propose SVG-L0 that incorporates an $\ell_0$ sparsity constraint into the SVG kernel method to build graphs with a bounded out-degree. This yields a principled way of implementing this practical requirement, in contrast to the traditional heuristic of simply truncating the out edges of each node. Additionally, we show that SVG-L0 has a self-tuning property that avoids the heuristic of using a set of candidates to find the out-edges of each node and that keeps its computational complexity in check.
This paper focuses on the estimation of distributional treatment effects in randomized experiments that use covariate-adaptive randomization (CAR). These include designs such as Efron's biased-coin design and stratified block randomization, where participants are first grouped into strata based on baseline covariates and assigned treatments within each stratum to ensure balance across groups. In practice, datasets often contain additional covariates beyond the strata indicators. We propose a flexible distribution regression framework that leverages off-the-shelf machine learning methods to incorporate these additional covariates, enhancing the precision of distributional treatment effect estimates. We establish the asymptotic distribution of the proposed estimator and introduce a valid inference procedure. Furthermore, we derive the semiparametric efficiency bound for distributional treatment effects under CAR and demonstrate that our regression-adjusted estimator attains this bound. Simulation studies and empirical analyses of microcredit programs highlight the practical advantages of our method.
Recent advances in large language models (LLMs) have enabled impressive performance in various tasks. However, standard prompting often struggles to produce structurally valid and accurate outputs, especially in dependency parsing. We propose a novel step-by-step instruction strategy, where universal part-of-speech tagging precedes the prediction of syntactic heads and dependency labels, and a simplified CoNLL-U like output format, our method achieves state-of-the-art accuracy on Universal Dependencies datasets across 17 languages without hallucination or contamination. We further show that multilingual fine-tuning simultaneously improves cross-language generalization performance. Our results highlight the effectiveness of explicit reasoning steps in LLM-based parsing and offer a scalable, format-consistent alternative to bracket-based approaches.
Constructing large-scale datasets for the GitHub issue resolution task is crucial for both training and evaluating the software engineering capabilities of Large Language Models (LLMs). However, the traditional process for creating such benchmarks is notoriously challenging and labor-intensive, particularly in the stages of setting up evaluation environments, grading test outcomes, and validating task instances. In this paper, we propose SWE-Factory, an automated pipeline designed to address these challenges. To tackle these issues, our pipeline integrates three core automated components. First, we introduce SWE-Builder, a multi-agent system that automates evaluation environment construction, which employs four specialized agents that work in a collaborative, iterative loop and leverages an environment memory pool to enhance efficiency. Second, we introduce a standardized, exit-code-based grading method that eliminates the need for manually writing custom parsers. Finally, we automate the fail2pass validation process using these reliable exit code signals. Experiments on 671 issues across four programming languages show that our pipeline can effectively construct valid task instances; for example, with GPT-4.1-mini, our SWE-Builder constructs 269 valid instances at $0.045 per instance, while with Gemini-2.5-flash, it achieves comparable performance at the lowest cost of $0.024 per instance. We also demonstrate that our exit-code-based grading achieves 100% accuracy compared to manual inspection, and our automated fail2pass validation reaches a precision of 0.92 and a recall of 1.00. We hope our automated pipeline will accelerate the collection of large-scale, high-quality GitHub issue resolution datasets for both training and evaluation. Our code and datasets are released at https://github.com/DeepSoftwareAnalytics/swe-factory.
Speech technology systems struggle with many downstream tasks for child speech due to small training corpora and the difficulties that child speech pose. We apply a novel dataset, SpeechMaturity, to state-of-the-art transformer models to address a fundamental classification task: identifying child vocalizations. Unlike previous corpora, our dataset captures maximally ecologically-valid child vocalizations across an unprecedented sample, comprising children acquiring 25+ languages in the U.S., Bolivia, Vanuatu, Papua New Guinea, Solomon Islands, and France. The dataset contains 242,004 labeled vocalizations, magnitudes larger than previous work. Models were trained to distinguish between cry, laughter, mature (consonant+vowel), and immature speech (just consonant or vowel). Models trained on the dataset outperform state-of-the-art models trained on previous datasets, achieved classification accuracy comparable to humans, and were robust across rural and urban settings.
Automating the enrichment of UML class diagrams with behavioral methods from natural language use cases is a significant challenge. This study evaluates nine large language models (LLMs) in augmenting a methodless UML diagram (21 classes, 17 relationships) using 21 structured waste-management use cases. A total of 90 diagrams (3,373 methods) were assessed across six metrics: method quantity, signature richness (visibility, names, parameters, return types), annotation completeness (linking to use cases/actions), structural fidelity, syntactic correctness (PlantUML compilation), and naming convergence (across models). All LLMs produced valid PlantUML diagrams adhering to UML conventions. Some models excelled in method coverage and annotation accuracy, while others showed richer parameterization but weaker traceability. These results demonstrate that LLMs can generate well-structured methods with consistent naming, advancing automated behavioral modeling. However, inconsistencies in annotations and signatures highlight the need for improved prompt engineering and model selection. The rapid generation of these methods supports Agile practices by enabling faster design iterations. Despite their capabilities, human oversight is essential to ensure accuracy, appropriateness, and semantic alignment. This positions LLMs as collaborative partners in software design. All experimental artifacts (\texttt{.puml}, \texttt{.png}, \texttt{.csv}) are publicly available for reproducibility.
Stuttering is a complex disorder that requires specialized expertise for effective assessment and treatment. This paper presents an effort to enhance the FluencyBank dataset with a new stuttering annotation scheme based on established clinical standards. To achieve high-quality annotations, we hired expert clinicians to label the data, ensuring that the resulting annotations mirror real-world clinical expertise. The annotations are multi-modal, incorporating audiovisual features for the detection and classification of stuttering moments, secondary behaviors, and tension scores. In addition to individual annotations, we additionally provide a test set with highly reliable annotations based on expert consensus for assessing individual annotators and machine learning models. Our experiments and analysis illustrate the complexity of this task that necessitates extensive clinical expertise for valid training and evaluation of stuttering assessment models.
LLM providers typically offer multiple LLM tiers, varying in performance and price. As NLP tasks become more complex and modularized, selecting the suitable LLM tier for each subtask is a key challenge to balance between cost and performance. To address the problem, we introduce LLM Automatic Transmission (LLM-AT) framework that automatically selects LLM tiers without training. LLM-AT consists of Starter, Generator, and Judge. The starter selects the initial LLM tier expected to solve the given question, the generator produces a response using the LLM of the selected tier, and the judge evaluates the validity of the response. If the response is invalid, LLM-AT iteratively upgrades to a higher-tier model, generates a new response, and re-evaluates until a valid response is obtained. Additionally, we propose accuracy estimator, which enables the suitable initial LLM tier selection without training. Given an input question, accuracy estimator estimates the expected accuracy of each LLM tier by computing the valid response rate across top-k similar queries from past inference records. Experiments demonstrate that LLM-AT achieves superior performance while reducing costs, making it a practical solution for real-world applications.
We study the problem of estimating the average treatment effect (ATE) in adaptive experiments where treatment can only be encouraged--rather than directly assigned--via a binary instrumental variable. Building on semiparametric efficiency theory, we derive the efficiency bound for ATE estimation under arbitrary, history-dependent instrument-assignment policies, and show it is minimized by a variance-aware allocation rule that balances outcome noise and compliance variability. Leveraging this insight, we introduce AMRIV--an \textbf{A}daptive, \textbf{M}ultiply-\textbf{R}obust estimator for \textbf{I}nstrumental-\textbf{V}ariable settings with variance-optimal assignment. AMRIV pairs (i) an online policy that adaptively approximates the optimal allocation with (ii) a sequential, influence-function-based estimator that attains the semiparametric efficiency bound while retaining multiply-robust consistency. We establish asymptotic normality, explicit convergence rates, and anytime-valid asymptotic confidence sequences that enable sequential inference. Finally, we demonstrate the practical effectiveness of our approach through empirical studies, showing that adaptive instrument assignment, when combined with the AMRIV estimator, yields improved efficiency and robustness compared to existing baselines.
Construction of confidence intervals and hypothesis tests for functionals based on asymptotically normal estimators is a classical topic in statistical inference. The simplest and in many cases optimal inference procedure is the Wald interval or the likelihood ratio test, both of which require an estimator and an estimate of the asymptotic variance of the estimator. Estimators obtained from online/sequential algorithms forces one to consider the computational aspects of the inference problem, i.e., one cannot access all of the data as many times as needed. Several works on this topic explored the online estimation of asymptotic variance. In this article, we propose computationally efficient, rate-optimal, and asymptotically valid confidence regions based on the output of online algorithms {\em without} estimating the asymptotic variance. As a special case, this implies inference from any algorithm that yields an asymptotically normal estimator. We focus our efforts on stochastic gradient descent with Polyak averaging to understand the practical performance of the proposed method.
Conformal prediction (CP) is a popular frequentist framework for representing uncertainty by providing prediction sets that guarantee coverage of the true label with a user-adjustable probability. In most applications, CP operates on confidence scores coming from a standard (first-order) probabilistic predictor (e.g., softmax outputs). Second-order predictors, such as credal set predictors or Bayesian models, are also widely used for uncertainty quantification and are known for their ability to represent both aleatoric and epistemic uncertainty. Despite their popularity, there is still an open question on ``how they can be incorporated into CP''. In this paper, we discuss the desiderata for CP when valid second-order predictions are available. We then introduce Bernoulli prediction sets (BPS), which produce the smallest prediction sets that ensure conditional coverage in this setting. When given first-order predictions, BPS reduces to the well-known adaptive prediction sets (APS). Furthermore, when the validity assumption on the second-order predictions is compromised, we apply conformal risk control to obtain a marginal coverage guarantee while still accounting for epistemic uncertainty.
Large language models (LLMs) have the potential to revolutionize smart home assistants by enhancing their ability to accurately understand user needs and respond appropriately, which is extremely beneficial for building a smarter home environment. While recent studies have explored integrating LLMs into smart home systems, they primarily focus on handling straightforward, valid single-device operation instructions. However, real-world scenarios are far more complex and often involve users issuing invalid instructions or controlling multiple devices simultaneously. These have two main challenges: LLMs must accurately identify and rectify errors in user instructions and execute multiple user instructions perfectly. To address these challenges and advance the development of LLM-based smart home assistants, we introduce HomeBench, the first smart home dataset with valid and invalid instructions across single and multiple devices in this paper. We have experimental results on 13 distinct LLMs; e.g., GPT-4o achieves only a 0.0% success rate in the scenario of invalid multi-device instructions, revealing that the existing state-of-the-art LLMs still cannot perform well in this situation even with the help of in-context learning, retrieval-augmented generation, and fine-tuning. Our code and dataset are publicly available at https://github.com/BITHLP/HomeBench.
This paper presents a comprehensive review of the 1st Challenge on Video Quality Enhancement for Video Conferencing held at the NTIRE workshop at CVPR 2025, and highlights the problem statement, datasets, proposed solutions, and results. The aim of this challenge was to design a Video Quality Enhancement (VQE) model to enhance video quality in video conferencing scenarios by (a) improving lighting, (b) enhancing colors, (c) reducing noise, and (d) enhancing sharpness - giving a professional studio-like effect. Participants were given a differentiable Video Quality Assessment (VQA) model, training, and test videos. A total of 91 participants registered for the challenge. We received 10 valid submissions that were evaluated in a crowdsourced framework.
Spatial hearing, the brain's ability to use auditory cues to identify the origin of sounds, is crucial for everyday listening. While simplified paradigms have advanced the understanding of spatial hearing, their lack of ecological validity limits their applicability to real-life conditions. This study aims to address this gap by investigating the effects of listener movement, reverberation, and distance on localisation accuracy in a more ecologically valid context. Participants performed active localisation tasks with no specific instructions on listening strategy, in either anechoic or reverberant conditions. The results indicate that the head movements were more frequent in reverberant environments, suggesting an adaptive strategy to mitigate uncertainty in binaural cues due to reverberation. While distance did not affect the listening strategy, it influenced the localisation performance. Our outcomes suggest that listening behaviour is adapted depending on the current acoustic conditions to support an effective perception of the space.
While Large Language Models (LLMs) can generate fluent and convincing responses, they are not necessarily correct. This is especially apparent in the popular decompose-then-verify factuality evaluation pipeline, where LLMs evaluate generations by decomposing the generations into individual, valid claims. Factuality evaluation is especially important for medical answers, since incorrect medical information could seriously harm the patient. However, existing factuality systems are a poor match for the medical domain, as they are typically only evaluated on objective, entity-centric, formulaic texts such as biographies and historical topics. This differs from condition-dependent, conversational, hypothetical, sentence-structure diverse, and subjective medical answers, which makes decomposition into valid facts challenging. We propose MedScore, a new approach to decomposing medical answers into condition-aware valid facts. Our method extracts up to three times more valid facts than existing methods, reducing hallucination and vague references, and retaining condition-dependency in facts. The resulting factuality score significantly varies by decomposition method, verification corpus, and used backbone LLM, highlighting the importance of customizing each step for reliable factuality evaluation.
An objective, face-valid way to assess the originality of creative ideas is to measure how rare each idea is within a population -- an approach long used in creativity research but difficult to automate at scale. Tabulating response frequencies via manual bucketing of idea rephrasings is labor-intensive, error-prone, and brittle under large corpora. We introduce a fully automated, psychometrically validated pipeline for frequency-based originality scoring. Our method, MuseRAG, combines large language models (LLMs) with an externally orchestrated retrieval-augmented generation (RAG) framework. Given a new idea, the system retrieves semantically similar prior idea buckets and zero-shot prompts the LLM to judge whether the new idea belongs to an existing bucket or forms a new one. The resulting buckets enable computation of frequency-based originality metrics. Across five datasets (N=1143, n_ideas=16294), MuseRAG matches human annotators in idea clustering structure and resolution (AMI = 0.59) and in participant-level scoring (r = 0.89) -- while exhibiting strong convergent and external validity. Our work enables intent-sensitive, human-aligned originality scoring at scale to aid creativity research.
Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here we introduce CoCoGraph, a collaborative and constrained graph diffusion model capable of generating molecules that are guaranteed to be chemically valid. Thanks to the constraints built into the model and to the collaborative mechanism, CoCoGraph outperforms state-of-the-art approaches on standard benchmarks while requiring up to an order of magnitude fewer parameters. Analysis of 36 chemical properties also demonstrates that CoCoGraph generates molecules with distributions more closely matching real molecules than current models. Leveraging the model's efficiency, we created a database of 8.2M million synthetically generated molecules and conducted a Turing-like test with organic chemistry experts to further assess the plausibility of the generated molecules, and potential biases and limitations of CoCoGraph.