Validation

Checkpoint selection is a standard component of neural network training, yet the validation criterion used to select a checkpoint is often chosen heuristically. Moreover, the same criterion may be used either only to rank checkpoints after completion of a predefined training run or also to determine when training should stop, thereby affecting both the selected checkpoint and the set of checkpoints available for selection. In this work, we systematically investigate the role of validation criteria under these two settings. We separately vary the training loss, the validation criterion, and the target evaluation metric, and compare post-hoc checkpoint selection, in which training proceeds for all predefined epochs, with patience-based early stopping, in which the validation criterion also controls training termination. We consider three Cross-Entropy, C-Loss, and PolyLoss as training losses, and accuracy, macro-F1, and Matthews correlation coefficient as target metrics. Selection quality is assessed through the relative gap between the test performance of the validation-selected checkpoint and the best-observed test performance for the same target metric over the complete predefined training run.

Empirical investigations into unintended model behavior often show that the algorithm is predicting another outcome than what was intended. These exposés highlight the need to identify when algorithms predict unintended quantities - ideally before deploying them into consequential settings. We propose a falsification framework that provides a principled statistical test for discriminant validity: the requirement that an algorithm predict intended outcomes better than impermissible ones. Drawing on falsification practices from causal inference, econometrics, and psychometrics, our framework compares calibrated prediction losses across outcomes to assess whether the algorithm exhibits discriminant validity with respect to a specified impermissible proxy. In settings where the target outcome is difficult to observe, multiple permissible proxy outcomes may be available; our framework accommodates both this setting and the case with a single permissible proxy. Throughout we use nonparametric hypothesis testing methods that make minimal assumptions on the data-generating process. We illustrate the method in an admissions setting, where the framework establishes discriminant validity with respect to gender but fails to establish discriminant validity with respect to race. This demonstrates how falsification can serve as an early validity check. We also provide analysis in a criminal justice setting, where we highlight the limitations of our framework and emphasize the need for complementary approaches to assess other aspects of construct validity and external validity.

Across the social and medical sciences, researchers recognize that specifying planned research activities (i.e., 'registration') prior to the commencement of research has benefits for both the transparency and rigour of science. Despite this, evidence suggests that study registrations frequently go unexamined, minimizing their effectiveness. In a way this is no surprise: manually checking registrations against papers is labour- and time-intensive, requiring careful reading across formats and expertise across domains. The advent of AI unlocks new possibilities in facilitating this activity. We present RegCheck, a modular LLM-assisted tool designed to help researchers, reviewers, and editors from across scientific disciplines compare study registrations with their corresponding papers. Importantly, RegCheck keeps human expertise and judgement in the loop by (i) ensuring that users are the ones who determine which features should be compared, and (ii) presenting the most relevant text associated with each feature to the user, facilitating (rather than replacing) human discrepancy judgements. RegCheck also generates shareable reports with unique RegCheck IDs, enabling them to be easily shared and verified by other users. RegCheck is designed to be adaptable across scientific domains, as well as registration and publication formats. In this paper we provide an overview of the motivation, workflow, and design principles of RegCheck, and we discuss its potential as an extensible infrastructure for reproducible science with an example use case.

Operational knowledge-graph (KG) pipelines in networking and cybersecurity increasingly need to refresh embeddings under strict time, memory, and audit budgets, especially as curated feeds and LLM-assisted extraction accelerate KG updates. A recurring per-step cost in mini-batch KG learning is neighborhood-context estimation: uniform neighbor sampling without replacement followed by mean aggregation. Common frameworks implement this estimator through sampled-subgraph materialization and intermediate feature gathers, adding kernel launches, allocator pressure, and transient memory spikes. We present One-Pass Neighborhood Estimation, a fused PyTorch CUDA operator that samples neighbors and directly emits the sampled-neighborhood mean, avoiding explicit block construction while preserving GraphSAGE-mean semantics for the same sampled neighbor IDs. It supports seed-controlled sampling and optional saved-index replay for reproducible validation and regression testing. Across large-graph mini-batch workloads, it improves FP32 end-to-end step latency by 2.24x-3.48x over tuned DGL baselines and reduces transient GPU memory by up to 160x in our measurements. On OGB KG completion benchmarks such as WikiKG2 and BioKG, it reduces step time and peak VRAM while matching ranking quality within seed variability, improving time-to-quality for budgeted KG refresh.

Large language models (LLMs) enable natural-language interaction in engineering modeling, but generated models may violate structural constraints, domain rules, or task requirements. We propose a metamodel-guided model generation method that coordinates generation-time constraints and post-generation validation. The method transforms metamodel information, uses its terminology to guide structured constraint extraction from specifications, and links constraints to metamodel elements while recording their sources in an Integrated Constraint Model (ICM). For each task, relevant constraints are bound to concrete objects, values, and references. The generation-time constraint layer (L1) restricts candidate content. The post-generation validation layer (L2) checks constructed models and serialized artifacts, and task acceptance checks retain the original requirements throughout repair. Deterministic procedures construct and serialize models, while LLMs propose candidate content and repairs. Validation uses existing domain tools and checkers written by humans with LLM assistance. Experiments cover AUTOSAR, railway models, and structured decisions in private international law. All 60 AUTOSAR generation runs passed acceptance within the declared task scope, and all 255 resulting ARXML files passed XSD validation. In a separate controlled AUTOSAR repair experiment, all 85 core fault units and 15 prespecified substitute units were restored within one repair round. A local AUTOSAR experiment recorded interventions during stepwise generation. The results support coordinating generation constraints, domain checks, and task acceptance to construct models and guide bounded repair.

Predictive benchmarking, evaluating machine learning models based on predictive performance and competitive ranking, is central to machine learning research and scientific inquiry. However, benchmark scores at best measure performance relative to a specific dataset and learning problem. Drawing substantial scientific inferences requires additional assumptions. Adapting ideas from psychological validity theory, we propose validity conditions that make these assumptions explicit. In two case studies---ImageNet and the Fragile Families Challenge---we show how benchmark results can support inferences about research progress and limits of predictability, situating predictive benchmarking as a distinct epistemic practice in machine learning.

Commonsense reasoning is a key language model capability, as it is purportedly a prerequisite for many basic tasks, unlike specific factual knowledge. It is often measured with multiple-choice questions (MCQ) benchmarks, e.g. HellaSwag and PIQA. Some of these benchmarks, however, are outdated and contain numerous validity issues. We illustrate some typical validity issues with a case study on HellaSwag, one of the most popular and problematic benchmarks for commonsense reasoning. The issues we find range from basic ungrammaticality and numerous typos to misleading prompts or equally correct options. We show that if we remove question prompts or replace them with "Lorem ipsum dolor...", about 68% of model predictions do not change. We argue that this occurs due to inner flaws in the benchmark, not mere contamination that might be present in some models. Since benchmark scores are an essential part of model selection in both research and commercial applications, these issues can have severe consequences. Based on our findings, we propose BenCheck, a package for benchmark validity analysis that encapsulates the main checks performed in our case study and can be used to audit commonsense reasoning benchmarks. We apply these checks to PIQA, Global PIQA, and Winogrande.

Federated learning has emerged as a decentralized approach for training high-performance models without accessing user data. Despite its effectiveness, it is vulnerable to poisoning attacks, where malicious users manipulate the global model by uploading poisoned updates. In this paper, we propose FedReview, a review-based mechanism to identify and dispose the potential poisoned updates in federated learning. Under FedReview, the server randomly assigns a subset of clients as reviewers to evaluate model updates on their training datasets in each round. The reviewers rank the updates based on evaluation results and estimate the number of low-quality updates as potential poisoned ones. Based on the review reports, the server applies a majority voting mechanism to aggregate rankings, which tolerates wrong rankings from malicious reviewers and guides the removal of suspicious updates during model aggregation. In contrast to prior works such as FLTrust, FedReview does not require a server-side validation dataset or prior knowledge of clients, allowing flexible client participation. Extensive experiments demonstrate that FedReview enables the server to learn a well-performing global model in adversarial environments.

We introduce GRACE-DS, a Guarded Reward-guided Agent Correction Environment in Data Science for pre-deployment evaluation of LLM-powered AutoML agents. GRACE-DS is a set of evaluation metrics in an isolated environment that can be applied to tabular ML tasks specific to a particular organization. It exposes agents to realistic workflow stages, from planning and data inspection through feature engineering, model development, validation, and code repair to final submission, while hidden executable validators measure not only final predictive performance but also leakage avoidance, reproducibility, protocol validity, correction behavior, and reward alignment. The strongest structured regime, flexible iterative interaction (our approach), achieves higher end-to-end normalized hidden-test quality than single-shot generation, unstructured interaction, and restart-based baselines, while also improving protocol-valid completion. Validated across more than 7,000 episodes, these results establish GRACE-DS as a robust platform for assessing the capacity of LLM-based AutoML agents to execute machine learning workflows under production-like conditions and in accordance with organization-specific requirements.

Agentic AI evaluation pipelines produce benchmark scores that justify deployment decisions, safety certifications, and regulatory compliance claims. No formal framework has yet characterized how validity degrades across the stages of these pipelines. We present a three-layer compounding validity model, $V_{total} \leq V_1 \times V_2 \times V_3$, that captures multiplicative degradation across task generation ($V_1$), human-simulator calibration ($V_2$), and automated judgment ($V_3$). Under empirically grounded estimates, a pipeline retaining 70% validity at each stage is at most 34% valid against the intended construct (range 0.17-0.54 across the empirical estimate bounds). We examine the model's predictions against a structured survey of 55 published agentic evaluation papers, finding that approximately 82% of papers in this purposive sample apply structurally mismatched, incomplete, or absent inter-rater reliability (IRR) metrics, a pattern consistent with systematic $V_3$ collapse. We further identify empirical evidence of $V_1$ failures (task validity flaws in 7 of 10 popular benchmarks) and $V_2$ miscalibration (up to 9 percentage points inter-simulator variance, with systematic demographic disparities for non-Standard American English speakers). We derive eight prescriptions grounded in psychometric science and domain-stratified reliability thresholds (ICC $\geq$ 0.70; $\alpha \geq$ 0.67/0.70/0.80 by consequence level) that practitioners and benchmark authors can apply immediately. The framework provides a tractable knowledge-based tool for diagnosing and correcting evaluation pipeline validity before deployment decisions are made.

Large language models (LLMs) are increasingly used to simulate human collective behavior, yet claims that such simulations are human-like remain largely untested. We conducted a systematic audit (pre-registered on OSF) of LLM-based social simulations across four databases (Scopus, IEEE Xplore, ACM Digital Library, and arXiv). Across 576 studies reported in 350 recent papers, we applied six methodological evaluations: agent Profile, Interaction, Memory, Minimal-Control, Unawareness, and Realism (PIMMUR). Coding every study against pre-specified rules, we revealed that PIM were met more often than MUR. Frontier LLMs correctly identified the underlying social experiment in 65.2% of cases, and 50.6% of prompts imposed constraints that pre-determined the outcome. These compliance rates are upper bounds, because incomplete methodological reporting (for example, unreleased prompts) limits the available evidence. Reproducing five representative experiments (e.g., opinion dynamics), we found that reported collective phenomena often vanish or reverse once PIMMUR principles are enforced, indicating that many "emergent" behaviors are methodological artifacts rather than genuine social dynamics. Current LLM simulations may therefore capture model-specific biases rather than universal features of human social behavior, raising concerns about their use as scientific proxies for human society.