This paper proposes two rankings of statistical experiments using the linear convex order. These rankings hold in a broader set of scenarios where intuition suggests that one experiment is more informative than another, and provide more tractable characterizations than Blackwell order, which relies on the convex order. We apply these rankings to compare statistical experiments in binary-action decision problems and in decision problems that aggregate payoffs over a collection of binary-action decision problems. Furthermore, these rankings enable comparisons of statistical experiments in moral hazard problems without requiring the validity of the first-order approach, thereby complementing the results in Holmstr\"om (1979) and Kim (1995).
Safety-critical perception systems require both reliable uncertainty quantification and principled abstention mechanisms to maintain safety under diverse operational conditions. We present a novel dual-threshold conformalization framework that provides statistically-guaranteed uncertainty estimates while enabling selective prediction in high-risk scenarios. Our approach uniquely combines a conformal threshold ensuring valid prediction sets with an abstention threshold optimized through ROC analysis, providing distribution-free coverage guarantees (>= 1 - alpha) while identifying unreliable predictions. Through comprehensive evaluation on CIFAR-100, ImageNet1K, and ModelNet40 datasets, we demonstrate superior robustness across camera and LiDAR modalities under varying environmental perturbations. The framework achieves exceptional detection performance (AUC: 0.993 to 0.995) under severe conditions while maintaining high coverage (>90.0%) and enabling adaptive abstention (13.5% to 63.4% +/- 0.5) as environmental severity increases. For LiDAR-based perception, our approach demonstrates particularly strong performance, maintaining robust coverage (>84.5%) while appropriately abstaining from unreliable predictions. Notably, the framework shows remarkable stability under heavy perturbations, with detection performance (AUC: 0.995 +/- 0.001) significantly outperforming existing methods across all modalities. Our unified approach bridges the gap between theoretical guarantees and practical deployment needs, offering a robust solution for safety-critical autonomous systems operating in challenging real-world conditions.
Semivalue-based data valuation uses cooperative-game theory intuitions to assign each data point a value reflecting its contribution to a downstream task. Still, those values depend on the practitioner's choice of utility, raising the question: How robust is semivalue-based data valuation to changes in the utility? This issue is critical when the utility is set as a trade-off between several criteria and when practitioners must select among multiple equally valid utilities. We address it by introducing the notion of a dataset's spatial signature: given a semivalue, we embed each data point into a lower-dimensional space where any utility becomes a linear functional, making the data valuation framework amenable to a simpler geometric picture. Building on this, we propose a practical methodology centered on an explicit robustness metric that informs practitioners whether and by how much their data valuation results will shift as the utility changes. We validate this approach across diverse datasets and semivalues, demonstrating strong agreement with rank-correlation analyses and offering analytical insight into how choosing a semivalue can amplify or diminish robustness.
Uncertainty quantification in time series prediction is challenging due to the temporal dependence and distribution shift on sequential data. Conformal inference provides a pivotal and flexible instrument for assessing the uncertainty of machine learning models through prediction sets. Recently, a series of online conformal inference methods updated thresholds of prediction sets by performing online gradient descent on a sequence of quantile loss functions. A drawback of such methods is that they only use the information of revealed non-conformity scores via miscoverage indicators but ignore error quantification, namely the distance between the non-conformity score and the current threshold. To accurately leverage the dynamic of miscoverage error, we propose \textit{Error-quantified Conformal Inference} (ECI) by smoothing the quantile loss function. ECI introduces a continuous and adaptive feedback scale with the miscoverage error, rather than simple binary feedback in existing methods. We establish a long-term coverage guarantee for ECI under arbitrary dependence and distribution shift. The extensive experimental results show that ECI can achieve valid miscoverage control and output tighter prediction sets than other baselines.
A/B-tests are a cornerstone of experimental design on the web, with wide-ranging applications and use-cases. The statistical $t$-test comparing differences in means is the most commonly used method for assessing treatment effects, often justified through the Central Limit Theorem (CLT). The CLT ascertains that, as the sample size grows, the sampling distribution of the Average Treatment Effect converges to normality, making the $t$-test valid for sufficiently large sample sizes. When outcome measures are skewed or non-normal, quantifying what "sufficiently large" entails is not straightforward. To ensure that confidence intervals maintain proper coverage and that $p$-values accurately reflect the false positive rate, it is critical to validate this normality assumption. We propose a practical method to test this, by analysing repeatedly resampled A/A-tests. When the normality assumption holds, the resulting $p$-value distribution should be uniform, and this property can be tested using the Kolmogorov-Smirnov test. This provides an efficient and effective way to empirically assess whether the $t$-test's assumptions are met, and the A/B-test is valid. We demonstrate our methodology and highlight how it helps to identify scenarios prone to inflated Type-I errors. Our approach provides a practical framework to ensure and improve the reliability and robustness of A/B-testing practices.
Gradient descent is the primary workhorse for optimizing large-scale problems in machine learning. However, its performance is highly sensitive to the choice of the learning rate. A key limitation of gradient descent is its lack of natural scaling, which often necessitates expensive line searches or heuristic tuning to determine an appropriate step size. In this paper, we address this limitation by incorporating Hessian information to scale the gradient direction. By accounting for the curvature of the function along the gradient, our adaptive, Hessian-aware scaling method ensures a local unit step size guarantee, even in nonconvex settings. Near a local minimum that satisfies the second-order sufficient conditions, our approach achieves linear convergence with a unit step size. We show that our method converges globally under a significantly weaker version of the standard Lipschitz gradient smoothness assumption. Even when Hessian information is inexact, the local unit step size guarantee and global convergence properties remain valid under mild conditions. Finally, we validate our theoretical results empirically on a range of convex and nonconvex machine learning tasks, showcasing the effectiveness of the approach.
Optimization is a crucial task in various industries such as logistics, aviation, manufacturing, chemical, pharmaceutical, and insurance, where finding the best solution to a problem can result in significant cost savings and increased efficiency. Tensor networks (TNs) have gained prominence in recent years in modeling classical systems with quantum-inspired approaches. More recently, TN generative-enhanced optimization (TN-GEO) has been proposed as a strategy which uses generative modeling to efficiently sample valid solutions with respect to certain constraints of optimization problems. Moreover, it has been shown that symmetric TNs (STNs) can encode certain constraints of optimization problems, thus aiding in their solution process. In this work, we investigate the applicability of TN- and STN-GEO to an industry relevant problem class, a multi-knapsack problem, in which each object must be assigned to an available knapsack. We detail a prescription for practitioners to use the TN-and STN-GEO methodology and study its scaling behavior and dependence on its hyper-parameters. We benchmark 60 different problem instances and find that TN-GEO and STN-GEO produce results of similar quality to simulated annealing.
This paper develops procedures to combine clusters for the approximate randomization test proposed by Canay, Romano, and Shaikh (2017). Their test can be used to conduct inference with a small number of clusters and imposes weak requirements on the correlation structure. However, their test requires the target parameter to be identified within each cluster. A leading example where this requirement fails to hold is when a variable has no variation within clusters. For instance, this happens in difference-in-differences designs because the treatment variable equals zero in the control clusters. Under this scenario, combining control and treated clusters can solve the identification problem, and the test remains valid. However, there is an arbitrariness in how the clusters are combined. In this paper, I develop computationally efficient procedures to combine clusters when this identification requirement does not hold. Clusters are combined to maximize local asymptotic power. The simulation study and empirical application show that the procedures to combine clusters perform well in various settings.
Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in determining their physical properties. However, existing crystal generation methods either fail to generate materials that display the symmetries of real-world crystals, or simply replicate the symmetry information from examples in a database. To address this limitation, we propose SymmCD, a novel diffusion-based generative model that explicitly incorporates crystallographic symmetry into the generative process. We decompose crystals into two components and learn their joint distribution through diffusion: 1) the asymmetric unit, the smallest subset of the crystal which can generate the whole crystal through symmetry transformations, and; 2) the symmetry transformations needed to be applied to each atom in the asymmetric unit. We also use a novel and interpretable representation for these transformations, enabling generalization across different crystallographic symmetry groups. We showcase the competitive performance of SymmCD on a subset of the Materials Project, obtaining diverse and valid crystals with realistic symmetries and predicted properties.
Vehicle API testing verifies whether the interactions between a vehicle's internal systems and external applications meet expectations, ensuring that users can access and control various vehicle functions and data. However, this task is inherently complex, requiring the alignment and coordination of API systems, communication protocols, and even vehicle simulation systems to develop valid test cases. In practical industrial scenarios, inconsistencies, ambiguities, and interdependencies across various documents and system specifications pose significant challenges. This paper presents a system designed for the automated testing of in-vehicle APIs. By clearly defining and segmenting the testing process, we enable Large Language Models (LLMs) to focus on specific tasks, ensuring a stable and controlled testing workflow. Experiments conducted on over 100 APIs demonstrate that our system effectively automates vehicle API testing. The results also confirm that LLMs can efficiently handle mundane tasks requiring human judgment, making them suitable for complete automation in similar industrial contexts.
Randomized experiments are the preferred approach for evaluating the effects of interventions, but they are costly and often yield estimates with substantial uncertainty. On the other hand, in silico experiments leveraging foundation models offer a cost-effective alternative that can potentially attain higher statistical precision. However, the benefits of in silico experiments come with a significant risk: statistical inferences are not valid if the models fail to accurately predict experimental responses to interventions. In this paper, we propose a novel approach that integrates the predictions from multiple foundation models with experimental data while preserving valid statistical inference. Our estimator is consistent and asymptotically normal, with asymptotic variance no larger than the standard estimator based on experimental data alone. Importantly, these statistical properties hold even when model predictions are arbitrarily biased. Empirical results across several randomized experiments show that our estimator offers substantial precision gains, equivalent to a reduction of up to 20% in the sample size needed to match the same precision as the standard estimator based on experimental data alone.
Prediction-powered inference (PPI) enables valid statistical inference by combining experimental data with machine learning predictions. When a sufficient number of high-quality predictions is available, PPI results in more accurate estimates and tighter confidence intervals than traditional methods. In this paper, we propose to inform the PPI framework with prior knowledge on the quality of the predictions. The resulting method, which we call frequentist, assisted by Bayes, PPI (FAB-PPI), improves over PPI when the observed prediction quality is likely under the prior, while maintaining its frequentist guarantees. Furthermore, when using heavy-tailed priors, FAB-PPI adaptively reverts to standard PPI in low prior probability regions. We demonstrate the benefits of FAB-PPI in real and synthetic examples.
Cosine similarity is a popular distance measure that measures the similarity between two vectors in the inner product space. It is widely used in many data classification algorithms like K-Nearest Neighbors, Clustering etc. This study demonstrates limitations of application of cosine similarity. Particularly, this study demonstrates that traditional cosine similarity metric is valid only in the Euclidean space, whereas the original data resides in a random variable space. When there is variance and correlation in the data, then cosine distance is not a completely accurate measure of similarity. While new similarity and distance metrics have been developed to make up for the limitations of cosine similarity, these metrics are used as substitutes to cosine distance, and do not make modifications to cosine distance to overcome its limitations. Subsequently, we propose a modified cosine similarity metric, where cosine distance is adjusted by variance-covariance of the data. Application of variance-adjusted cosine distance gives better similarity performance compared to traditional cosine distance. KNN modelling on the Wisconsin Breast Cancer Dataset is performed using both traditional and modified cosine similarity measures and compared. The modified formula shows 100% test accuracy on the data.
In this work, the ability of rare VHE gamma ray selection with neural network methods is investigated in the case when cosmic radiation flux strongly prevails (ratio up to {10^4} over the gamma radiation flux from a point source). This ratio is valid for the Crab Nebula in the TeV energy range, since the Crab is a well-studied source for calibration and test of various methods and installations in gamma astronomy. The part of TAIGA experiment which includes three Imaging Atmospheric Cherenkov Telescopes observes this gamma-source too. Cherenkov telescopes obtain images of Extensive Air Showers. Hillas parameters can be used to analyse images in standard processing method, or images can be processed with convolutional neural networks. In this work we would like to describe the main steps and results obtained in the gamma/hadron separation task from the Crab Nebula with neural network methods. The results obtained are compared with standard processing method applied in the TAIGA collaboration and using Hillas parameter cuts. It is demonstrated that a signal was received at the level of higher than 5.5{\sigma} in 21 hours of Crab Nebula observations after processing the experimental data with the neural network method.
Vision-Language-Action (VLA) model can process instructions and visual perception to directly generate actions as output in an end-to-end fashion due to its strong multi-modal reasoning capabilities. While the performance of VLA models is promising, their computational cost can be substantial. This raises challenge for applying them on robotics tasks, which requires real-time decision-making to respond quickly to environmental changes. Since robotic control involves sequential decision-making, the visual input often exhibits minimal variation between successive steps. A natural idea is to reuse the computational results of unchanged visual tokens from the last step. Motivated by this idea, we propose VLA-Cache, an efficient vision-language-action model. VLA-Cache incorporates a token-selection mechanism that compares the visual input at each step with the input from the previous step, adaptively identifying visual tokens with minimal changes. The computational results for these unchanged tokens are then reused in subsequent steps via KV-cache, thereby significantly improving the efficiency of the VLA-Cache model. Experimental results on both simulation (e.g., LIBERO benchmark and SIMPLER) and real-world robot valid VLA-Cache can achieve practical acceleration with minimal sacrifice in success rate.
Despite advances in learning-based methods, finding valid Lyapunov functions for nonlinear dynamical systems remains challenging. Current neural network approaches face two main issues: challenges in scalable verification and limited interpretability. To address these, we propose an end-to-end framework using transformers to construct analytical Lyapunov functions (local), which simplifies formal verification, enhances interpretability, and provides valuable insights for control engineers. Our framework consists of a transformer-based trainer that generates candidate Lyapunov functions and a falsifier that verifies candidate expressions and refines the model via risk-seeking policy gradient. Unlike Alfarano et al. (2024), which utilizes pre-training and seeks global Lyapunov functions for low-dimensional systems, our model is trained from scratch via reinforcement learning (RL) and succeeds in finding local Lyapunov functions for high-dimensional and non-polynomial systems. Given the analytical nature of the candidates, we employ efficient optimization methods for falsification during training and formal verification tools for the final verification. We demonstrate the efficiency of our approach on a range of nonlinear dynamical systems with up to ten dimensions and show that it can discover Lyapunov functions not previously identified in the control literature. Full implementation is available on \href{https://github.com/JieFeng-cse/Analytical-Lyapunov-Function-Discovery}{Github}
Molecular property prediction uses molecular structure to infer chemical properties. Chemically interpretable representations that capture meaningful intramolecular interactions enhance the usability and effectiveness of these predictions. However, existing methods often rely on atom-based or rule-based fragment tokenization, which can be chemically suboptimal and lack scalability. We introduce FragmentNet, a graph-to-sequence foundation model with an adaptive, learned tokenizer that decomposes molecular graphs into chemically valid fragments while preserving structural connectivity. FragmentNet integrates VQVAE-GCN for hierarchical fragment embeddings, spatial positional encodings for graph serialization, global molecular descriptors, and a transformer. Pre-trained with Masked Fragment Modeling and fine-tuned on MoleculeNet tasks, FragmentNet outperforms models with similarly scaled architectures and datasets while rivaling larger state-of-the-art models requiring significantly more resources. This novel framework enables adaptive decomposition, serialization, and reconstruction of molecular graphs, facilitating fragment-based editing and visualization of property trends in learned embeddings - a powerful tool for molecular design and optimization.
Conformal prediction has emerged as a widely used framework for constructing valid prediction sets in classification and regression tasks. In this work, we extend the split conformal prediction framework to hierarchical classification, where prediction sets are commonly restricted to internal nodes of a predefined hierarchy, and propose two computationally efficient inference algorithms. The first algorithm returns internal nodes as prediction sets, while the second relaxes this restriction, using the notion of representation complexity, yielding a more general and combinatorial inference problem, but smaller set sizes. Empirical evaluations on several benchmark datasets demonstrate the effectiveness of the proposed algorithms in achieving nominal coverage.
Generative AI (GenAI) models have recently achieved remarkable empirical performance in various applications, however, their evaluations yet lack uncertainty quantification. In this paper, we propose a method to compare two generative models based on an unbiased estimator of their relative performance gap. Statistically, our estimator achieves parametric convergence rate and asymptotic normality, which enables valid inference. Computationally, our method is efficient and can be accelerated by parallel computing and leveraging pre-storing intermediate results. On simulated datasets with known ground truth, we show our approach effectively controls type I error and achieves power comparable with commonly used metrics. Furthermore, we demonstrate the performance of our method in evaluating diffusion models on real image datasets with statistical confidence.
Guidance techniques are simple yet effective for improving conditional generation in diffusion models. Albeit their empirical success, the practical implementation of guidance diverges significantly from its theoretical motivation. In this paper, we reconcile this discrepancy by replacing the scaled marginal distribution target, which we prove theoretically invalid, with a valid scaled joint distribution objective. Additionally, we show that the established guidance implementations are approximations to the intractable optimal solution under no future foresight constraint. Building on these theoretical insights, we propose rectified gradient guidance (REG), a versatile enhancement designed to boost the performance of existing guidance methods. Experiments on 1D and 2D demonstrate that REG provides a better approximation to the optimal solution than prior guidance techniques, validating the proposed theoretical framework. Extensive experiments on class-conditional ImageNet and text-to-image generation tasks show that incorporating REG consistently improves FID and Inception/CLIP scores across various settings compared to its absence.