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Jan 1

ValUES: A Framework for Systematic Validation of Uncertainty Estimation in Semantic Segmentation

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

  • 5 authors
·
Jan 16, 2024

Making LLMs Reliable When It Matters Most: A Five-Layer Architecture for High-Stakes Decisions

Current large language models (LLMs) excel in verifiable domains where outputs can be checked before action but prove less reliable for high-stakes strategic decisions with uncertain outcomes. This gap, driven by mutually reinforcing cognitive biases in both humans and artificial intelligence (AI) systems, threatens the defensibility of valuations and sustainability of investments in the sector. This report describes a framework emerging from systematic qualitative assessment across 7 frontier-grade LLMs and 3 market-facing venture vignettes under time pressure. Detailed prompting specifying decision partnership and explicitly instructing avoidance of sycophancy, confabulation, solution drift, and nihilism achieved initial partnership state but failed to maintain it under operational pressure. Sustaining protective partnership state required an emergent 7-stage calibration sequence, built upon a 4-stage initialization process, within a 5-layer protection architecture enabling bias self-monitoring, human-AI adversarial challenge, partnership state verification, performance degradation detection, and stakeholder protection. Three discoveries resulted: partnership state is achievable through ordered calibration but requires emergent maintenance protocols; reliability degrades when architectural drift and context exhaustion align; and dissolution discipline prevents costly pursuit of fundamentally wrong directions. Cross-model validation revealed systematic performance differences across LLM architectures. This approach demonstrates that human-AI teams can achieve cognitive partnership capable of preventing avoidable regret in high-stakes decisions, addressing return-on-investment expectations that depend on AI systems supporting consequential decision-making without introducing preventable cognitive traps when verification arrives too late.

  • 1 authors
·
Nov 10, 2025

Explainable AI Methods for Neuroimaging: Systematic Failures of Common Tools, the Need for Domain-Specific Validation, and a Proposal for Safe Application

Trustworthy interpretation of deep learning models is critical for neuroimaging applications, yet commonly used Explainable AI (XAI) methods lack rigorous validation, risking misinterpretation. We performed the first large-scale, systematic comparison of XAI methods on ~45,000 structural brain MRIs using a novel XAI validation framework. This framework establishes verifiable ground truth by constructing prediction tasks with known signal sources - from localized anatomical features to subject-specific clinical lesions - without artificially altering input images. Our analysis reveals systematic failures in two of the most widely used methods: GradCAM consistently failed to localize predictive features, while Layer-wise Relevance Propagation generated extensive, artifactual explanations that suggest incompatibility with neuroimaging data characteristics. Our results indicate that these failures stem from a domain mismatch, where methods with design principles tailored to natural images require substantial adaptation for neuroimaging data. In contrast, the simpler, gradient-based method SmoothGrad, which makes fewer assumptions about data structure, proved consistently accurate, suggesting its conceptual simplicity makes it more robust to this domain shift. These findings highlight the need for domain-specific adaptation and validation of XAI methods, suggest that interpretations from prior neuroimaging studies using standard XAI methodology warrant re-evaluation, and provide urgent guidance for practical application of XAI in neuroimaging.

  • 6 authors
·
Aug 4, 2025

What do we know about Hugging Face? A systematic literature review and quantitative validation of qualitative claims

Background: Collaborative Software Package Registries (SPRs) are an integral part of the software supply chain. Much engineering work synthesizes SPR package into applications. Prior research has examined SPRs for traditional software, such as NPM (JavaScript) and PyPI (Python). Pre-Trained Model (PTM) Registries are an emerging class of SPR of increasing importance, because they support the deep learning supply chain. Aims: Recent empirical research has examined PTM registries in ways such as vulnerabilities, reuse processes, and evolution. However, no existing research synthesizes them to provide a systematic understanding of the current knowledge. Some of the existing research includes qualitative claims lacking quantitative analysis. Our research fills these gaps by providing a knowledge synthesis and quantitative analyses. Methods: We first conduct a systematic literature review (SLR). We then observe that some of the claims are qualitative. We identify quantifiable metrics associated with those claims, and measure in order to substantiate these claims. Results: From our SLR, we identify 12 claims about PTM reuse on the HuggingFace platform, 4 of which lack quantitative validation. We successfully test 3 of these claims through a quantitative analysis, and directly compare one with traditional software. Our findings corroborate qualitative claims with quantitative measurements. Our findings are: (1) PTMs have a much higher turnover rate than traditional software, indicating a dynamic and rapidly evolving reuse environment within the PTM ecosystem; and (2) There is a strong correlation between documentation quality and PTM popularity. Conclusions: We confirm qualitative research claims with concrete metrics, supporting prior qualitative and case study research. Our measures show further dynamics of PTM reuse, inspiring research infrastructure and new measures.

  • 5 authors
·
Jun 12, 2024

Decade of Natural Language Processing in Chronic Pain: A Systematic Review

In recent years, the intersection of Natural Language Processing (NLP) and public health has opened innovative pathways for investigating various domains, including chronic pain in textual datasets. Despite the promise of NLP in chronic pain, the literature is dispersed across various disciplines, and there is a need to consolidate existing knowledge, identify knowledge gaps in the literature, and inform future research directions in this emerging field. This review aims to investigate the state of the research on NLP-based interventions designed for chronic pain research. A search strategy was formulated and executed across PubMed, Web of Science, IEEE Xplore, Scopus, and ACL Anthology to find studies published in English between 2014 and 2024. After screening 132 papers, 26 studies were included in the final review. Key findings from this review underscore the significant potential of NLP techniques to address pressing challenges in chronic pain research. The past 10 years in this field have showcased the utilization of advanced methods (transformers like RoBERTa and BERT) achieving high-performance metrics (e.g., F1>0.8) in classification tasks, while unsupervised approaches like Latent Dirichlet Allocation (LDA) and k-means clustering have proven effective for exploratory analyses. Results also reveal persistent challenges such as limited dataset diversity, inadequate sample sizes, and insufficient representation of underrepresented populations. Future research studies should explore multimodal data validation systems, context-aware mechanistic modeling, and the development of standardized evaluation metrics to enhance reproducibility and equity in chronic pain research.

  • 1 authors
·
Dec 19, 2024

RAVEN: RAnking and Validation of ExoplaNets

We present RAVEN, a newly developed vetting and validation pipeline for TESS exoplanet candidates. The pipeline employs a Bayesian framework to derive the posterior probability of a candidate being a planet against a set of False Positive (FP) scenarios, through the use of a Gradient Boosted Decision Tree and a Gaussian Process classifier, trained on comprehensive synthetic training sets of simulated planets and 8 astrophysical FP scenarios injected into TESS lightcurves. These training sets allow large scale candidate vetting and performance verification against individual FP scenarios. A Non-Simulated FP training set consisting of real TESS candidates caused primarily by stellar variability and systematic noise is also included. The machine learning derived probabilities are combined with scenario specific prior probabilities, including the candidates' positional probabilities, to compute the final posterior probabilities. Candidates with a planetary posterior probability greater than 99% against each FP scenario and whose implied planetary radius is less than 8R_{oplus} are considered to be statistically validated by the pipeline. In this first version, the pipeline has been developed for candidates with a lightcurve released from the TESS Science Processing Operations Centre, an orbital period between 0.5 and 16 days and a transit depth greater than 300ppm. The pipeline obtained area-under-curve (AUC) scores > 97% on all FP scenarios and > 99% on all but one. Testing on an independent external sample of 1361 pre-classified TOIs, the pipeline achieved an overall accuracy of 91%, demonstrating its effectiveness for automated ranking of TESS candidates. For a probability threshold of 0.9 the pipeline reached a precision of 97% with a recall score of 66% on these TOIs. The RAVEN pipeline is publicly released as a cloud-hosted app, making it easily accessible to the community.

  • 8 authors
·
Sep 22, 2025

A Methodology for Evaluating RAG Systems: A Case Study On Configuration Dependency Validation

Retrieval-augmented generation (RAG) is an umbrella of different components, design decisions, and domain-specific adaptations to enhance the capabilities of large language models and counter their limitations regarding hallucination and outdated and missing knowledge. Since it is unclear which design decisions lead to a satisfactory performance, developing RAG systems is often experimental and needs to follow a systematic and sound methodology to gain sound and reliable results. However, there is currently no generally accepted methodology for RAG evaluation despite a growing interest in this technology. In this paper, we propose a first blueprint of a methodology for a sound and reliable evaluation of RAG systems and demonstrate its applicability on a real-world software engineering research task: the validation of configuration dependencies across software technologies. In summary, we make two novel contributions: (i) A novel, reusable methodological design for evaluating RAG systems, including a demonstration that represents a guideline, and (ii) a RAG system, which has been developed following this methodology, that achieves the highest accuracy in the field of dependency validation. For the blueprint's demonstration, the key insights are the crucial role of choosing appropriate baselines and metrics, the necessity for systematic RAG refinements derived from qualitative failure analysis, as well as the reporting practices of key design decision to foster replication and evaluation.

  • 4 authors
·
Oct 11, 2024

The ELEVATE-AI LLMs Framework: An Evaluation Framework for Use of Large Language Models in HEOR: an ISPOR Working Group Report

Introduction. Generative Artificial Intelligence, particularly large language models (LLMs), offers transformative potential for Health Economics and Outcomes Research (HEOR). However, evaluating the quality, transparency, and rigor of LLM-assisted research lacks standardized guidance. This article introduces the ELEVATE AI LLMs framework and checklist, designed to support researchers and reviewers in assessing LLM use in HEOR. Methods. The ELEVATE AI LLMs framework was developed through a targeted review of existing guidelines and evaluation frameworks. The framework comprises ten evaluation domains, including model characteristics, accuracy, comprehensiveness, and fairness. The accompanying checklist operationalizes the framework. To validate the framework, we applied it to two published studies, demonstrating its usability across different HEOR tasks. Results. The ELEVATE AI LLMs framework provides a comprehensive structure for evaluating LLM-assisted research, while the checklist facilitates practical application. Validation of the framework and checklist on studies of systematic literature reviews and health economic modeling highlighted their ability to identify strengths and gaps in reporting. Limitations. While the ELEVATE AI LLMs framework provides robust guidance, its broader generalizability and applicability to diverse HEOR tasks require further empirical testing. Additionally, several metrics adapted from computer science need further validation in HEOR contexts. Conclusion. The ELEVATE AI LLMs framework and checklist fill a critical gap in HEOR by offering structured guidance for evaluating LLM-assisted research. By promoting transparency, accuracy, and reproducibility, they aim to standardize and improve the integration of LLMs into HEOR, ensuring their outputs meet the field's rigorous standards.

  • 8 authors
·
Dec 23, 2024

Model-Task Alignment Drives Distinct RL Outcomes

Recent advances in applying reinforcement learning (RL) to large language models (LLMs) have led to substantial progress. In particular, a series of remarkable yet often counterintuitive phenomena have been reported in LLMs, exhibiting patterns not typically observed in traditional RL settings. For example, notable claims include that a single training example can match the performance achieved with an entire dataset, that the reward signal does not need to be very accurate, and that training solely with negative samples can match or even surpass sophisticated reward-based methods. However, the precise conditions under which these observations hold - and, critically, when they fail - remain unclear. In this work, we identify a key factor that differentiates RL observations: whether the pretrained model already exhibits strong Model-Task Alignment, as measured by pass@k accuracy on the evaluated task. Through a systematic and comprehensive examination of a series of counterintuitive claims, supported by rigorous experimental validation across different model architectures and task domains, our findings show that while standard RL training remains consistently robust across settings, many of these counterintuitive results arise only when the model and task already exhibit strong model-task alignment. In contrast, these techniques fail to drive substantial learning in more challenging regimes, where standard RL methods remain effective.

  • 4 authors
·
Aug 28, 2025 2

Chemical classification program synthesis using generative artificial intelligence

Accurately classifying chemical structures is essential for cheminformatics and bioinformatics, including tasks such as identifying bioactive compounds of interest, screening molecules for toxicity to humans, finding non-organic compounds with desirable material properties, or organizing large chemical libraries for drug discovery or environmental monitoring. However, manual classification is labor-intensive and difficult to scale to large chemical databases. Existing automated approaches either rely on manually constructed classification rules, or the use of deep learning methods that lack explainability. This work presents an approach that uses generative artificial intelligence to automatically write chemical classifier programs for classes in the Chemical Entities of Biological Interest (ChEBI) database. These programs can be used for efficient deterministic run-time classification of SMILES structures, with natural language explanations. The programs themselves constitute an explainable computable ontological model of chemical class nomenclature, which we call the ChEBI Chemical Class Program Ontology (C3PO). We validated our approach against the ChEBI database, and compared our results against state of the art deep learning models. We also demonstrate the use of C3PO to classify out-of-distribution examples taken from metabolomics repositories and natural product databases. We also demonstrate the potential use of our approach to find systematic classification errors in existing chemical databases, and show how an ensemble artificial intelligence approach combining generated ontologies, automated literature search, and multimodal vision models can be used to pinpoint potential errors requiring expert validation

  • 7 authors
·
May 23, 2025

Sparks of Science: Hypothesis Generation Using Structured Paper Data

Generating novel and creative scientific hypotheses is a cornerstone in achieving Artificial General Intelligence. Large language and reasoning models have the potential to aid in the systematic creation, selection, and validation of scientifically informed hypotheses. However, current foundation models often struggle to produce scientific ideas that are both novel and feasible. One reason is the lack of a dedicated dataset that frames Scientific Hypothesis Generation (SHG) as a Natural Language Generation (NLG) task. In this paper, we introduce HypoGen, the first dataset of approximately 5500 structured problem-hypothesis pairs extracted from top-tier computer science conferences structured with a Bit-Flip-Spark schema, where the Bit is the conventional assumption, the Spark is the key insight or conceptual leap, and the Flip is the resulting counterproposal. HypoGen uniquely integrates an explicit Chain-of-Reasoning component that reflects the intellectual process from Bit to Flip. We demonstrate that framing hypothesis generation as conditional language modelling, with the model fine-tuned on Bit-Flip-Spark and the Chain-of-Reasoning (and where, at inference, we only provide the Bit), leads to improvements in the overall quality of the hypotheses. Our evaluation employs automated metrics and LLM judge rankings for overall quality assessment. We show that by fine-tuning on our HypoGen dataset we improve the novelty, feasibility, and overall quality of the generated hypotheses. The HypoGen dataset is publicly available at huggingface.co/datasets/UniverseTBD/hypogen-dr1.

  • 7 authors
·
Apr 17, 2025

Navigating the Synchrony-Stability Frontier in Adaptive Chatbots

Adaptive chatbots that mimic a user's linguistic style can build rapport and engagement, yet unconstrained mimicry risks an agent that feels unstable or sycophantic. We present a computational evaluation framework that makes the core design tension explicit: balancing moment-to-moment linguistic synchrony against long-term persona stability. Using an 8-dimensional style vector and a closed-loop "base+delta" prompting architecture, we simulate and compare explicit adaptation policies - Uncapped, Cap, Exponential Moving Average (EMA), Dead-Band, and Hybrids - on a human-log dataset. Our analysis maps a clear Pareto frontier: bounded policies achieve substantial gains in stability at a modest cost to synchrony. For example, a Hybrid (EMA+Cap) raises stability from 0.542 to 0.878 (+62%) while reducing synchrony by only 17%. We confirm this trade-off through large-scale replications on three public corpora (DailyDialog, Persona-Chat, EmpatheticDialogues) and LLM-in-the-loop validation across two model families. Furthermore, we quantify "prompt legibility," showing that frontier policies reduce instruction churn and cut jarring register flips (major tone changes) from 0.254 to 0.092, yielding systems that are easier to reason about and maintain. Taken together, our framework provides a general evaluation harness for style adaptation; a systematic ablation that identifies Pareto-efficient policies; robust validation across diverse datasets and models; and novel legibility metrics linking policy choices to system maintainability.

  • 1 authors
·
Sep 30, 2025

UI-CUBE: Enterprise-Grade Computer Use Agent Benchmarking Beyond Task Accuracy to Operational Reliability

While current Computer Use Agent (CUA) benchmarks measure task completion effectively, they provide limited assessment of enterprise deployment readiness, emphasizing functional correctness over the operational reliability required for production systems. We present UI-CUBE (UiPath Computer Use BEnchmark), a systematic benchmark comprising 226 tasks across two difficulty tiers designed to expose fundamental architectural limitations in current CUAs. Our evaluation covers simple UI interactions (136 tasks) and complex workflows including copy-paste tasks (50 tasks) and enterprise application scenarios (40 tasks), with systematic interface variation coverage, multi-resolution testing and automated validation of task success through the application state. Evaluation of five state-of-the-art models reveals a sharp capability cliff rather than gradual performance degradation. Simple UI interactions achieve 67-85% success rates (compared to 97.9% human performance), but complex workflows drop precipitously to 9-19%. Human evaluators with no prior application experience achieve only 61.2% on complex tasks despite near-perfect performance on simple tasks, establishing realistic performance ceilings. This discontinuous performance pattern -- where agents achieve 68-87% of human performance on simple tasks but only 15-32% on complex workflows -- indicates fundamental architectural limitations in memory management, hierarchical planning, and state coordination rather than incremental capability gaps addressable through better training or prompting. UI-CUBE functions as an enterprise-readiness diagnostic, revealing that while current CUAs can manipulate individual interface elements, they cannot yet function as reliable workflow automation tools. These findings provide architectural insights essential for developing production-ready CUAs capable of managing complex, multi-step enterprise processes.

  • 6 authors
·
Nov 21, 2025

Balanced Multi-Task Attention for Satellite Image Classification: A Systematic Approach to Achieving 97.23% Accuracy on EuroSAT Without Pre-Training

This work presents a systematic investigation of custom convolutional neural network architectures for satellite land use classification, achieving 97.23% test accuracy on the EuroSAT dataset without reliance on pre-trained models. Through three progressive architectural iterations (baseline: 94.30%, CBAM-enhanced: 95.98%, and balanced multi-task attention: 97.23%) we identify and address specific failure modes in satellite imagery classification. Our principal contribution is a novel balanced multi-task attention mechanism that combines Coordinate Attention for spatial feature extraction with Squeeze-Excitation blocks for spectral feature extraction, unified through a learnable fusion parameter. Experimental results demonstrate that this learnable parameter autonomously converges to alpha approximately 0.57, indicating near-equal importance of spatial and spectral modalities for satellite imagery. We employ progressive DropBlock regularization (5-20% by network depth) and class-balanced loss weighting to address overfitting and confusion pattern imbalance. The final 12-layer architecture achieves Cohen's Kappa of 0.9692 with all classes exceeding 94.46% accuracy, demonstrating confidence calibration with a 24.25% gap between correct and incorrect predictions. Our approach achieves performance within 1.34% of fine-tuned ResNet-50 (98.57%) while requiring no external data, validating the efficacy of systematic architectural design for domain-specific applications. Complete code, trained models, and evaluation scripts are publicly available.

  • 1 authors
·
Oct 17, 2025 2

Reliable Fine-Grained Evaluation of Natural Language Math Proofs

Recent advances in large language models (LLMs) for mathematical reasoning have largely focused on tasks with easily verifiable final answers; however, generating and verifying natural language math proofs remains an open challenge. We identify the absence of a reliable, fine-grained evaluator for LLM-generated math proofs as a critical gap. To address this, we propose a systematic methodology for developing and validating evaluators that assign fine-grained scores on a 0-7 scale to model-generated math proofs. To enable this study, we introduce ProofBench, the first expert-annotated dataset of fine-grained proof ratings, spanning 145 problems from six major math competitions (USAMO, IMO, Putnam, etc) and 435 LLM-generated solutions from Gemini-2.5-pro, o3, and DeepSeek-R1. %with expert gradings. Using ProofBench as a testbed, we systematically explore the evaluator design space across key axes: the backbone model, input context, instructions and evaluation workflow. Our analysis delivers ProofGrader, an evaluator that combines a strong reasoning backbone LM, rich context from reference solutions and marking schemes, and a simple ensembling method; it achieves a low Mean Absolute Error (MAE) of 0.926 against expert scores, significantly outperforming naive baselines. Finally, we demonstrate its practical utility in a best-of-n selection task: at n=16, ProofGrader achieves an average score of 4.14 (out of 7), closing 78% of the gap between a naive binary evaluator (2.48) and the human oracle (4.62), highlighting its potential to advance downstream proof generation.

  • 9 authors
·
Oct 13, 2025

Scaling Laws for Speculative Decoding

The escalating demand for efficient decoding in large language models (LLMs) is particularly critical for reasoning-intensive architectures like OpenAI-o3 and DeepSeek-R1, which depend on extended chain-of-thought reasoning. This study investigates speculative decoding techniques through dense LLM architectures to establish foundational insights for accelerating reasoning tasks. While speculative decoding methods leveraging parallel draft-verification cycles have emerged as promising acceleration techniques, the scaling laws governing decoding efficiency remain under-explored compared to conventional backbone LLMs developed through Pretraining->SFT->RLHF training paradigms. In this work, we discover Log-linear Scaling Laws (Theorem 1.1, 1.2 and 1.3) governing draft model acceptance rate (or decoding speed) across three dimensions: pretraining token volume, draft model capacity, and decoding batch size. Building on these laws, we achieve Scylla, which coordinates multi-dimensional scaling for popular LLMs (Llama2/3, Qwen2.5). Empirical validation shows Scylla achieves 1.5-2.2 higher acceptance rate than EAGLE2 and 0.3 higher than EAGLE3 at temperature T = 0, with peak performance gains on summarization and QA tasks (Figure 2). Industrial inference engine deployments demonstrate 2X decoding throughput improvements over EAGLE2 (Table 5), validating the transformative potential of systematic scaling for efficient LLM inference. Code will be released later.

  • 11 authors
·
May 8, 2025