In Bayesian statistics, the marginal likelihood (ML) is the key ingredient needed for model comparison and model averaging. Unfortunately, estimating MLs accurately is notoriously difficult, especially for models where posterior simulation is not possible. Recently, Christensen (2023) introduced the concept of permutation counting, which can accurately estimate MLs of models for exchangeable binary responses. Such data arise in a multitude of statistical problems, including binary classification, bioassay and sensitivity testing. Permutation counting is entirely likelihood-free and works for any model from which a random sample can be generated, including nonparametric models. Here we present perms, a package implementing permutation counting. As a result of extensive optimisation efforts, perms is computationally efficient and able to handle large data problems. It is available as both an R package and a Python library. A broad gallery of examples illustrating its usage is provided, which includes both standard parametric binary classification and novel applications of nonparametric models, such as changepoint analysis. We also cover the details of the implementation of perms and illustrate its computational speed via a simple simulation study.
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Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In particular, we consider training sets constructed from coupled-cluster (CC) and density function theory (DFT) data. We report that multitask surrogates can predict at CC level accuracy with a reduction to data generation cost by over an order of magnitude. Of note, our approach allows the training set to include DFT data generated by a heterogeneous mix of exchange-correlation functionals without imposing any artificial hierarchy on functional accuracy. More generally, the multitask framework can accommodate a wider range of training set structures -- including full disparity between the different levels of fidelity -- than existing kernel approaches based on $\Delta$-learning, though we show that the accuracy of the two approaches can be similar. Consequently, multitask regression can be a tool for reducing data generation costs even further by opportunistically exploiting existing data sources.
Diffusion models have recently emerged as a promising framework for Image Restoration (IR), owing to their ability to produce high-quality reconstructions and their compatibility with established methods. Existing methods for solving noisy inverse problems in IR, considers the pixel-wise data-fidelity. In this paper, we propose SaFaRI, a spatial-and-frequency-aware diffusion model for IR with Gaussian noise. Our model encourages images to preserve data-fidelity in both the spatial and frequency domains, resulting in enhanced reconstruction quality. We comprehensively evaluate the performance of our model on a variety of noisy inverse problems, including inpainting, denoising, and super-resolution. Our thorough evaluation demonstrates that SaFaRI achieves state-of-the-art performance on both the ImageNet datasets and FFHQ datasets, outperforming existing zero-shot IR methods in terms of LPIPS and FID metrics.
Large Language Models have emerged as prime candidates to tackle misinformation mitigation. However, existing approaches struggle with hallucinations and overconfident predictions. We propose an uncertainty quantification framework that leverages both direct confidence elicitation and sampled-based consistency methods to provide better calibration for NLP misinformation mitigation solutions. We first investigate the calibration of sample-based consistency methods that exploit distinct features of consistency across sample sizes and stochastic levels. Next, we evaluate the performance and distributional shift of a robust numeric verbalization prompt across single vs. two-step confidence elicitation procedure. We also compare the performance of the same prompt with different versions of GPT and different numerical scales. Finally, we combine the sample-based consistency and verbalized methods to propose a hybrid framework that yields a better uncertainty estimation for GPT models. Overall, our work proposes novel uncertainty quantification methods that will improve the reliability of Large Language Models in misinformation mitigation applications.
Large Language Models (LLMs) have the potential to fundamentally change the way people engage in computer programming. Agent-based modeling (ABM) has become ubiquitous in natural and social sciences and education, yet no prior studies have explored the potential of LLMs to assist it. We designed NetLogo Chat to support the learning and practice of NetLogo, a programming language for ABM. To understand how users perceive, use, and need LLM-based interfaces, we interviewed 30 participants from global academia, industry, and graduate schools. Experts reported more perceived benefits than novices and were more inclined to adopt LLMs in their workflow. We found significant differences between experts and novices in their perceptions, behaviors, and needs for human-AI collaboration. We surfaced a knowledge gap between experts and novices as a possible reason for the benefit gap. We identified guidance, personalization, and integration as major needs for LLM-based interfaces to support the programming of ABM.
Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work we present a higher-order GNN model trained to predict the fourth-order stiffness tensor of periodic strut-based lattices. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate the benefits of the encoded equivariance and energy conservation in terms of predictive performance and reduced training requirements.
Adversarial generative models, such as Generative Adversarial Networks (GANs), are widely applied for generating various types of data, i.e., images, text, and audio. Accordingly, its promising performance has led to the GAN-based adversarial attack methods in the white-box and black-box attack scenarios. The importance of transferable black-box attacks lies in their ability to be effective across different models and settings, more closely aligning with real-world applications. However, it remains challenging to retain the performance in terms of transferable adversarial examples for such methods. Meanwhile, we observe that some enhanced gradient-based transferable adversarial attack algorithms require prolonged time for adversarial sample generation. Thus, in this work, we propose a novel algorithm named GE-AdvGAN to enhance the transferability of adversarial samples whilst improving the algorithm's efficiency. The main approach is via optimising the training process of the generator parameters. With the functional and characteristic similarity analysis, we introduce a novel gradient editing (GE) mechanism and verify its feasibility in generating transferable samples on various models. Moreover, by exploring the frequency domain information to determine the gradient editing direction, GE-AdvGAN can generate highly transferable adversarial samples while minimizing the execution time in comparison to the state-of-the-art transferable adversarial attack algorithms. The performance of GE-AdvGAN is comprehensively evaluated by large-scale experiments on different datasets, which results demonstrate the superiority of our algorithm. The code for our algorithm is available at: //github.com/LMBTough/GE-advGAN
Faithfully summarizing the knowledge encoded by a deep neural network (DNN) into a few symbolic primitive patterns without losing much information represents a core challenge in explainable AI. To this end, Ren et al. (2023c) have derived a series of theorems to prove that the inference score of a DNN can be explained as a small set of interactions between input variables. However, the lack of generalization power makes it still hard to consider such interactions as faithful primitive patterns encoded by the DNN. Therefore, given different DNNs trained for the same task, we develop a new method to extract interactions that are shared by these DNNs. Experiments show that the extracted interactions can better reflect common knowledge shared by different DNNs.
Recently, foundational models such as CLIP and SAM have shown promising performance for the task of Zero-Shot Anomaly Segmentation (ZSAS). However, either CLIP-based or SAM-based ZSAS methods still suffer from non-negligible key drawbacks: 1) CLIP primarily focuses on global feature alignment across different inputs, leading to imprecise segmentation of local anomalous parts; 2) SAM tends to generate numerous redundant masks without proper prompt constraints, resulting in complex post-processing requirements. In this work, we innovatively propose a CLIP and SAM collaboration framework called ClipSAM for ZSAS. The insight behind ClipSAM is to employ CLIP's semantic understanding capability for anomaly localization and rough segmentation, which is further used as the prompt constraints for SAM to refine the anomaly segmentation results. In details, we introduce a crucial Unified Multi-scale Cross-modal Interaction (UMCI) module for interacting language with visual features at multiple scales of CLIP to reason anomaly positions. Then, we design a novel Multi-level Mask Refinement (MMR) module, which utilizes the positional information as multi-level prompts for SAM to acquire hierarchical levels of masks and merges them. Extensive experiments validate the effectiveness of our approach, achieving the optimal segmentation performance on the MVTec-AD and VisA datasets.
For Large Vision-Language Models (LVLMs), scaling the model can effectively improve performance. However, expanding model parameters significantly increases the training and inferring costs, as all model parameters are activated for each token in the calculation. In this work, we propose a novel training strategy MoE-tuning for LVLMs, which can constructing a sparse model with an outrageous number of parameter but a constant computational cost, and effectively addresses the performance degradation typically associated with multi-modal learning and model sparsity. Furthermore, we present the MoE-LLaVA framework, a MoE-based sparse LVLM architecture. This framework uniquely activates only the top-k experts through routers during deployment, keeping the remaining experts inactive. Our extensive experiments highlight the excellent capabilities of MoE-LLaVA in visual understanding and its potential to reduce hallucinations in model outputs. Remarkably, with just 3 billion sparsely activated parameters, MoE-LLaVA demonstrates performance comparable to the LLaVA-1.5-7B on various visual understanding datasets and even surpasses the LLaVA-1.5-13B in object hallucination benchmarks. Through MoE-LLaVA, we aim to establish a baseline for sparse LVLMs and provide valuable insights for future research in developing more efficient and effective multi-modal learning systems. Code is released at \url{//github.com/PKU-YuanGroup/MoE-LLaVA}.
We analyze the optimized adaptive importance sampler (OAIS) for performing Monte Carlo integration with general proposals. We leverage a classical result which shows that the bias and the mean-squared error (MSE) of the importance sampling scales with the $\chi^2$-divergence between the target and the proposal and develop a scheme which performs global optimization of $\chi^2$-divergence. While it is known that this quantity is convex for exponential family proposals, the case of the general proposals has been an open problem. We close this gap by utilizing the nonasymptotic bounds for stochastic gradient Langevin dynamics (SGLD) for the global optimization of $\chi^2$-divergence and derive nonasymptotic bounds for the MSE by leveraging recent results from non-convex optimization literature. The resulting AIS schemes have explicit theoretical guarantees that are uniform-in-time.
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