Integrating a low-spatial-resolution hyperspectral image (LR-HSI) with a high-spatial-resolution multispectral image (HR-MSI) is recognized as a valid method for acquiring HR-HSI. Among the current fusion approaches, the tensor ring (TR) decomposition-based method has received growing attention owing to its superior performance on preserving the spatial-spectral correlation. Furthermore, the low-rank property in some TR factors has been exploited via the matrix nuclear norm regularization along mode-2. On the other hand, the tensor nuclear norm (TNN)-based approaches have recently demonstrated to be more efficient on keeping high-dimensional low-rank structures in tensor recovery. Here, we study the low-rankness of TR factors from the TNN perspective and consider the mode-2 logarithmic TNN (LTNN) on each TR factor. A novel fusion model is proposed by incorporating this LTNN regularization and the weighted total variation which is to promote the continuity of HR-HSI in the spatial-spectral domain. Meanwhile, we have devised a highly efficient proximal alternating minimization algorithm to solve the proposed model. The experimental results indicate that our method improves the visual quality and exceeds the existing state-of-the-art fusion approaches with respect to various quantitative metrics.
Random forests are popular methods for regression and classification analysis, and many different variants have been proposed in recent years. One interesting example is the Mondrian random forest, in which the underlying constituent trees are constructed via a Mondrian process. We give precise bias and variance characterizations, along with a Berry-Esseen-type central limit theorem, for the Mondrian random forest regression estimator. By combining these results with a carefully crafted debiasing approach and an accurate variance estimator, we present valid statistical inference methods for the unknown regression function. These methods come with explicitly characterized error bounds in terms of the sample size, tree complexity parameter, and number of trees in the forest, and include coverage error rates for feasible confidence interval estimators. Our novel debiasing procedure for the Mondrian random forest also allows it to achieve the minimax-optimal point estimation convergence rate in mean squared error for multivariate $\beta$-H\"older regression functions, for all $\beta > 0$, provided that the underlying tuning parameters are chosen appropriately. Efficient and implementable algorithms are devised for both batch and online learning settings, and we study the computational complexity of different Mondrian random forest implementations. Finally, simulations with synthetic data validate our theory and methodology, demonstrating their excellent finite-sample properties.
Large language models (LLMs) have been treated as knowledge bases due to their strong performance in knowledge probing tasks. LLMs are typically evaluated using accuracy, yet this metric does not capture the vulnerability of LLMs to hallucination-inducing factors like prompt and context variability. How do we evaluate the capabilities of LLMs to consistently produce factually correct answers? In this paper, we propose MOdel kNowledge relIabiliTy scORe (MONITOR), a novel metric designed to directly measure LLMs' factual reliability. MONITOR computes the distance between the probability distributions of a valid output and its counterparts produced by the same LLM probing the same fact using different styles of prompts and contexts.Experiments on a comprehensive range of 12 LLMs demonstrate the effectiveness of MONITOR in evaluating the factual reliability of LLMs while maintaining a low computational overhead. In addition, we release the FKTC (Factual Knowledge Test Corpus) test set, containing 210,158 prompts in total to foster research along this line (https://github.com/Vicky-Wil/MONITOR).
Misconfigurations are major causes of software failures. Existing practices rely on developer-written rules or test cases to validate configurations, which are expensive. Machine learning (ML) for configuration validation is considered a promising direction, but has been facing challenges such as the need of large-scale field data and system-specific models. Recent advances in Large Language Models (LLMs) show promise in addressing some of the long-lasting limitations of ML-based configuration validation. We present a first analysis on the feasibility and effectiveness of using LLMs for configuration validation. We empirically evaluate LLMs as configuration validators by developing a generic LLM-based configuration validation framework, named Ciri. Ciri employs effective prompt engineering with few-shot learning based on both valid configuration and misconfiguration data. Ciri checks outputs from LLMs when producing results, addressing hallucination and nondeterminism of LLMs. We evaluate Ciri's validation effectiveness on eight popular LLMs using configuration data of ten widely deployed open-source systems. Our analysis (1) confirms the potential of using LLMs for configuration validation, (2) explores design space of LLMbased validators like Ciri, and (3) reveals open challenges such as ineffectiveness in detecting certain types of misconfigurations and biases towards popular configuration parameters.
We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design. KAE is formulated based on two novel loss functions: modified maximum mean discrepancy and weighted reconstruction. KAE addresses the long-standing challenge of achieving valid generation and accurate reconstruction at the same time. KAE achieves remarkable diversity in molecule generation while maintaining near-perfect reconstructions on the independent testing dataset, surpassing previous molecule-generating models. KAE enables conditional generation and allows for decoding based on beam search resulting in state-of-the-art performance in constrained optimizations. Furthermore, KAE can generate molecules conditional to favorable binding affinities in docking applications as confirmed by AutoDock Vina and Glide scores, outperforming all existing candidates from the training dataset. Beyond molecular design, we anticipate KAE could be applied to solve problems by generation in a wide range of applications.
Many causal estimands are only partially identifiable since they depend on the unobservable joint distribution between potential outcomes. Stratification on pretreatment covariates can yield sharper bounds; however, unless the covariates are discrete with relatively small support, this approach typically requires binning covariates or estimating the conditional distributions of the potential outcomes given the covariates. Binning can result in substantial efficiency loss and become challenging to implement, even with a moderate number of covariates. Estimating conditional distributions, on the other hand, may yield invalid inference if the distributions are inaccurately estimated, such as when a misspecified model is used or when the covariates are high-dimensional. In this paper, we propose a unified and model-agnostic inferential approach for a wide class of partially identified estimands. Our method, based on duality theory for optimal transport problems, has four key properties. First, in randomized experiments, our approach can wrap around any estimates of the conditional distributions and provide uniformly valid inference, even if the initial estimates are arbitrarily inaccurate. A simple extension of our method to observational studies is doubly robust in the usual sense. Second, if nuisance parameters are estimated at semiparametric rates, our estimator is asymptotically unbiased for the sharp partial identification bound. Third, we can apply the multiplier bootstrap to select covariates and models without sacrificing validity, even if the true model is not selected. Finally, our method is computationally efficient. Overall, in three empirical applications, our method consistently reduces the width of estimated identified sets and confidence intervals without making additional structural assumptions.
In this work we propose to combine the advantages of learningbased and combinatorial formalisms for 3D shape matching. While learningbased methods lead to state-of-the-art matching performance, they do not ensure geometric consistency, so that obtained matchings are locally non-smooth. On the contrary, axiomatic, optimisation-based methods allow to take geometric consistency into account by explicitly constraining the space of valid matchings. However, existing axiomatic formalisms do not scale to practically relevant problem sizes, and require user input for the initialisation of non-convex optimisation problems. We work towards closing this gap by proposing a novel combinatorial solver that combines a unique set of favourable properties: our approach (i) is initialisation free, (ii) is massively parallelisable and powered by a quasi-Newton method, (iii) provides optimality gaps, and (iv) delivers improved matching quality with decreased runtime and globally optimal results for many instances.
Instruction-tuned large language models (LLMs) excel at many tasks but often fail to use external tools due to complicated and unfamiliar syntax constraints. While extensive fine-tuning and prompting can mitigate the issue, these approaches are expensive and hard to generalize. Furthermore, because syntax constraints are only learned implicitly during fine-tuning, models still make frequent syntax errors. Motivated by the fact that these constraints can be better satisfied explicitly with constrained decoding, we propose TOOLDEC, a decoding algorithm using finite state machines to force LLMs to follow tool syntax. Our experiments show that TOOLDEC eliminates all syntax errors, achieving significantly better performance on various base models and benchmarks. More surprisingly, when applied to generalist out-of-the-box LLMs such as Mistral-Instruct, TOOLDEC improves its accuracy in tool use from the initial 0% to an impressive 52%, matching the performance of specialized fine-tuned models such as ToolLLM.
Obtaining accurate and valid information for drug molecules is a crucial and challenging task. However, chemical knowledge and information have been accumulated over the past 100 years from various regions, laboratories, and experimental purposes. Little has been explored in terms of the out-of-distribution (OOD) problem with noise and inconsistency, which may lead to weak robustness and unsatisfied performance. This study proposes a novel benchmark ADMEOOD, a systematic OOD dataset curator and benchmark specifically designed for drug property prediction. ADMEOOD obtained 27 ADME (Absorption, Distribution, Metabolism, Excretion) drug properties from Chembl and relevant literature. Additionally, it includes two kinds of OOD data shifts: Noise Shift and Concept Conflict Drift (CCD). Noise Shift responds to the noise level by categorizing the environment into different confidence levels. On the other hand, CCD describes the data which has inconsistent label among the original data. Finally, it tested on a variety of domain generalization models, and the experimental results demonstrate the effectiveness of the proposed partition method in ADMEOOD: ADMEOOD demonstrates a significant difference performance between in-distribution and out-of-distribution data. Moreover, ERM (Empirical Risk Minimization) and other models exhibit distinct trends in performance across different domains and measurement types.
Abstract—Recent research has shown that architectures utilizing reinforcement learning (RL) are effective in cost-based image steganography. However, these architectures only learn embedding probabilities rather than costs, and are trained for a specific embedding payload, making it difficult to extend the trained model to serve other payloads. In this paper, we propose a payload-independent cost learning framework using RL called PICO-RL. This framework directly learns universal costs that can be applied to any payload. PICO-RL incorporates an optimal probability approximation (OPA) module that can calculate the required probability map for embedding simulation directly from a learned cost map for any payload, eliminating the need for time-consuming searches for a valid probability scaling parameter. Additionally, PICO-RL uses an advanced steganalysis environment network to provide more effective reward feedback for learning. During RL training, the learned cost maps of different payloads converge and eventually become similar under the OPA constraint, resulting in payload independence. Experimental results demonstrate that a well-trained PICO-RL model, which acts as a universal cost function, defines costs with superior security performance against steganalysis and has better coding compatibility when encoding with practical steganographic codes.
This paper develops a class of potential outcomes models characterized by three main features: (i) Unobserved heterogeneity can be represented by a vector of potential outcomes and a type describing the manner in which an instrument determines the choice of treatment; (ii) The availability of an instrumental variable that is conditionally independent of unobserved heterogeneity; and (iii) The imposition of convex restrictions on the distribution of unobserved heterogeneity. The proposed class of models encompasses multiple classical and novel research designs, yet possesses a common structure that permits a unifying analysis of identification and estimation. In particular, we establish that these models share a common necessary and sufficient condition for identifying certain causal parameters. Our identification results are constructive in that they yield estimating moment conditions for the parameters of interest. Focusing on a leading special case of our framework, we further show how these estimating moment conditions may be modified to be doubly robust. The corresponding double robust estimators are shown to be asymptotically normally distributed, bootstrap based inference is shown to be asymptotically valid, and the semi-parametric efficiency bound is derived for those parameters that are root-n estimable. We illustrate the usefulness of our results for developing, identifying, and estimating causal models through an empirical evaluation of the role of mental health as a mediating variable in the Moving To Opportunity experiment.
Neural shape representation generally refers to representing 3D geometry using neural networks, e.g., computing a signed distance or occupancy value at a specific spatial position. In this paper we present a neural-network architecture suitable for accurate encoding of 3D shapes in a single forward pass. Our architecture is based on a multi-scale hybrid system incorporating graph-based and voxel-based components, as well as a continuously differentiable decoder. The hybrid system includes a novel way of voxelizing point-based features in neural networks, which we show can be used in combination with oriented point-clouds to obtain smoother and more detailed reconstructions. Furthermore, our network is trained to solve the eikonal equation and only requires knowledge of the zero-level set for training and inference. This means that in contrast to most previous shape encoder architectures, our network is able to output valid signed distance fields without explicit prior knowledge of non-zero distance values or shape occupancy. It also requires only a single forward-pass, instead of the latent-code optimization used in auto-decoder methods. We further propose a modification to the loss function in case that surface normals are not well defined, e.g., in the context of non-watertight surfaces and non-manifold geometry, resulting in an unsigned distance field. Overall, our system can help to reduce the computational overhead of training and evaluating neural distance fields, as well as enabling the application to difficult geometry.
We introduce the fundamental ideas and challenges of Predictable AI, a nascent research area that explores the ways in which we can anticipate key validity indicators (e.g., performance, safety) of present and future AI ecosystems. We argue that achieving predictability is crucial for fostering trust, liability, control, alignment and safety of AI ecosystems, and thus should be prioritised over performance. We formally characterise predictability, explore its most relevant components, illustrate what can be predicted, describe alternative candidates for predictors, as well as the trade-offs between maximising validity and predictability. To illustrate these concepts, we bring an array of illustrative examples covering diverse ecosystem configurations. Predictable AI is related to other areas of technical and non-technical AI research, but have distinctive questions, hypotheses, techniques and challenges. This paper aims to elucidate them, calls for identifying paths towards a landscape of predictably valid AI systems and outlines the potential impact of this emergent field.
Anomaly Detection (AD) focuses on identifying unusual behaviors in complex datasets. Machine Learning (ML) algorithms and Decision Support Systems (DSSs) provide effective solutions for AD, but detecting anomalies alone may not be enough, especially in engineering, where diagnostics and maintenance are crucial. Users need clear explanations to support root cause analysis and build trust in the model. The unsupervised nature of AD, however, makes interpretability a challenge. This paper introduces Extended Isolation Forest Feature Importance (ExIFFI), a method that explains predictions made by Extended Isolation Forest (EIF) models, which split data using hyperplanes. ExIFFI provides explanations at both global and local levels by leveraging feature importance. We also present an improved version, Enhanced Extended Isolation Forest (EIF+), designed to enhance the model's ability to detect unseen anomalies through a revised splitting strategy. Using five synthetic and eleven real-world datasets, we conduct a comparative analysis, evaluating unsupervised AD methods with the Average Precision metric. EIF+ consistently outperforms EIF across all datasets when trained without anomalies, demonstrating better generalization. To assess ExIFFI's interpretability, we introduce the Area Under the Curve of Feature Selection (AUC\_FS), a novel metric using feature selection as a proxy task. ExIFFI outperforms other unsupervised interpretability methods on 8 of 11 real-world datasets and successfully identifies anomalous features in synthetic datasets. When trained only on inliers, ExIFFI also outperforms competing models on real-world data and accurately detects anomalous features in synthetic datasets. We provide open-source code to encourage further research and reproducibility.
Large Language Models (LLMs) have demonstrated remarkable progress in utilizing tools, but their closed-source nature and high inference costs pose limitations on their adaptability, necessitating a valid method that leverages smaller, open-sourced models. In this paper, we introduce Toolink, a comprehensive framework that performs task-solving by first creating a toolkit and then integrating the planning and calling of tools through a chain-of-solving (CoS) approach. We first validate the efficacy of Toolink in harnessing the model's creativity and CoS ability on ChatGPT. Subsequently, we curate CoS-GPT, a chain-of-solving dataset designed for tool-using, and finetune the LLaMA-7B model. It results in LLaMA-CoS, a powerful open-source model with advanced tool-planning and tool-calling capabilities. Evaluation of diverse tasks from BIG-bench demonstrates its CoS ability matches that of ChatGPT while its performance surpasses the chain-of-thought approach. Further studies highlight the generalization of LLaMA-CoS to unseen tasks and showcase its capability in using toolkits not explicitly tailored for the target task, affirming its robustness in real-world scenarios.
We propose a variational technique to optimize for generalized barycentric coordinates that offers additional control compared to existing models. Prior work represents barycentric coordinates using meshes or closed-form formulae, in practice limiting the choice of objective function. In contrast, we directly parameterize the continuous function that maps any coordinate in a polytope's interior to its barycentric coordinates using a neural field. This formulation is enabled by our theoretical characterization of barycentric coordinates, which allows us to construct neural fields that parameterize the entire function class of valid coordinates. We demonstrate the flexibility of our model using a variety of objective functions, including multiple smoothness and deformation-aware energies; as a side contribution, we also present mathematically-justified means of measuring and minimizing objectives like total variation on discontinuous neural fields. We offer a practical acceleration strategy, present a thorough validation of our algorithm, and demonstrate several applications.
The recent criticisms of the robustness of post hoc model approximation explanation methods (like LIME and SHAP) have led to the rise of model-precise abductive explanations. For each data point, abductive explanations provide a minimal subset of features that are sufficient to generate the outcome. While theoretically sound and rigorous, abductive explanations suffer from a major issue -- there can be several valid abductive explanations for the same data point. In such cases, providing a single abductive explanation can be insufficient; on the other hand, providing all valid abductive explanations can be incomprehensible due to their size. In this work, we solve this issue by aggregating the many possible abductive explanations into feature importance scores. We propose three aggregation methods: two based on power indices from cooperative game theory and a third based on a well-known measure of causal strength. We characterize these three methods axiomatically, showing that each of them uniquely satisfies a set of desirable properties. We also evaluate them on multiple datasets and show that these explanations are robust to the attacks that fool SHAP and LIME.
In 1976, Lai constructed a nontrivial confidence sequence for the mean $\mu$ of a Gaussian distribution with unknown variance $\sigma^2$. Curiously, he employed both an improper (right Haar) mixture over $\sigma$ and an improper (flat) mixture over $\mu$. Here, we elaborate carefully on the details of his construction, which use generalized nonintegrable martingales and an extended Ville's inequality. While this does yield a sequential t-test, it does not yield an "e-process" (due to the nonintegrability of his martingale). In this paper, we develop two new e-processes and confidence sequences for the same setting: one is a test martingale in a reduced filtration, while the other is an e-process in the canonical data filtration. These are respectively obtained by swapping Lai's flat mixture for a Gaussian mixture, and swapping the right Haar mixture over $\sigma$ with the maximum likelihood estimate under the null, as done in universal inference. We also analyze the width of resulting confidence sequences, which have a curious polynomial dependence on the error probability $\alpha$ that we prove to be not only unavoidable, but (for universal inference) even better than the classical fixed-sample t-test. Numerical experiments are provided along the way to compare and contrast the various approaches, including some recent suboptimal ones.
As two mainstream frameworks in federated learning (FL), both centralized and decentralized approaches have shown great application value in practical scenarios. However, existing studies do not provide sufficient evidence and clear guidance for analysis of which performs better in the FL community. Although decentralized methods have been proven to approach the comparable convergence of centralized with less communication, their test performance always falls short of expectations in empirical studies. To comprehensively and fairly compare their efficiency gaps in FL, in this paper, we explore their stability and generalization efficiency. Specifically, we prove that on the general smooth non-convex objectives, 1) centralized FL (CFL) always generalizes better than decentralized FL (DFL); 2) CFL achieves the best performance via adopting partial participation instead of full participation; and, 3) there is a necessary requirement for the topology in DFL to avoid performance collapse as the training scale increases. We also conduct extensive experiments on several common setups in FL to validate that our theoretical analysis is consistent with experimental phenomena and contextually valid in several general and practical scenarios.
In recent years, there has been significant interest in the development of machine learning-based optimization proxies for AC Optimal Power Flow (AC-OPF). Although significant progress has been achieved in predicting high-quality primal solutions, no existing learning-based approach can provide valid dual bounds for AC-OPF. This paper addresses this gap by training optimization proxies for a convex relaxation of AC-OPF. Namely, the paper considers a second-order cone (SOC) relaxation of AC-OPF, and proposes \revision{a novel architecture} that embeds a fast, differentiable (dual) feasibility recovery, thus providing valid dual bounds. The paper combines this new architecture with a self-supervised learning scheme, which alleviates the need for costly training data generation. Extensive numerical experiments on medium- and large-scale power grids demonstrate the efficiency and scalability of the proposed methodology.