Daily Papers

Exposing meaningful and interpretable neural interactions is critical to understanding neural circuits. Inferred neural interactions from neural signals primarily reflect functional interactions. In a long experiment, subject animals may experience different stages defined by the experiment, stimuli, or behavioral states, and hence functional interactions can change over time. To model dynamically changing functional interactions, prior work employs state-switching generalized linear models with hidden Markov models (i.e., HMM-GLMs). However, we argue they lack biological plausibility, as functional interactions are shaped and confined by the underlying anatomical connectome. Here, we propose a novel prior-informed state-switching GLM. We introduce both a Gaussian prior and a one-hot prior over the GLM in each state. The priors are learnable. We will show that the learned prior should capture the state-constant interaction, shedding light on the underlying anatomical connectome and revealing more likely physical neuron interactions. The state-dependent interaction modeled by each GLM offers traceability to capture functional variations across multiple brain states. Our methods effectively recover true interaction structures in simulated data, achieve the highest predictive likelihood with real neural datasets, and render interaction structures and hidden states more interpretable when applied to real neural data.

Knowledge distillation (KD) has shown great promise in transferring knowledge from larger teacher models to smaller student models. However, existing KD strategies for large language models often minimize output distributions between student and teacher models indiscriminately for each token. This overlooks the imbalanced nature of tokens and their varying transfer difficulties. In response, we propose a distillation strategy called Self-Evolution KD. The core of this approach involves dynamically integrating teacher distribution and one-hot distribution of ground truth into the student distribution as prior knowledge, which promotes the distillation process. It adjusts the ratio of prior knowledge based on token learning difficulty, fully leveraging the teacher model's potential. Experimental results show our method brings an average improvement of approximately 1.4 SacreBLEU points across four translation directions in the WMT22 test sets. Further analysis indicates that the improvement comes from better knowledge transfer from teachers, confirming our hypothesis.

We propose an Authentic Discrete Diffusion (ADD) framework that fundamentally redefines prior pseudo-discrete approaches by preserving core diffusion characteristics directly in the one-hot space through a suite of coordinated mechanisms. Unlike conventional "pseudo" discrete diffusion (PDD) methods, ADD reformulates the diffusion input by directly using float-encoded one-hot class data, without relying on diffusing in the continuous latent spaces or masking policies. At its core, a timestep-conditioned cross-entropy loss is introduced between the diffusion model's outputs and the original one-hot labels. This synergistic design establishes a bridge between discriminative and generative learning. Our experiments demonstrate that ADD not only achieves superior performance on classification tasks compared to the baseline, but also exhibits excellent text generation capabilities on Image captioning. Extensive ablations validate the measurable gains of each component.

In standard autoregressive generation, an LLM predicts the next-token distribution, samples a discrete token, and then discards the distribution, passing only the sampled token as new input. To preserve this distribution's rich information, we propose Mixture of Inputs (MoI), a training-free method for autoregressive generation. After generating a token following the standard paradigm, we construct a new input that blends the generated discrete token with the previously discarded token distribution. Specifically, we employ a Bayesian estimation method that treats the token distribution as the prior, the sampled token as the observation, and replaces the conventional one-hot vector with the continuous posterior expectation as the new model input. MoI allows the model to maintain a richer internal representation throughout the generation process, resulting in improved text quality and reasoning capabilities. On mathematical reasoning, code generation, and PhD-level QA tasks, MoI consistently improves performance across multiple models including QwQ-32B, Nemotron-Super-49B, Gemma-3-27B, and DAPO-Qwen-32B, with no additional training and negligible computational overhead.

The Bayesian treatment of neural networks dictates that a prior distribution is specified over their weight and bias parameters. This poses a challenge because modern neural networks are characterized by a large number of parameters, and the choice of these priors has an uncontrolled effect on the induced functional prior, which is the distribution of the functions obtained by sampling the parameters from their prior distribution. We argue that this is a hugely limiting aspect of Bayesian deep learning, and this work tackles this limitation in a practical and effective way. Our proposal is to reason in terms of functional priors, which are easier to elicit, and to "tune" the priors of neural network parameters in a way that they reflect such functional priors. Gaussian processes offer a rigorous framework to define prior distributions over functions, and we propose a novel and robust framework to match their prior with the functional prior of neural networks based on the minimization of their Wasserstein distance. We provide vast experimental evidence that coupling these priors with scalable Markov chain Monte Carlo sampling offers systematically large performance improvements over alternative choices of priors and state-of-the-art approximate Bayesian deep learning approaches. We consider this work a considerable step in the direction of making the long-standing challenge of carrying out a fully Bayesian treatment of neural networks, including convolutional neural networks, a concrete possibility.

Currently, it is hard to reap the benefits of deep learning for Bayesian methods, which allow the explicit specification of prior knowledge and accurately capture model uncertainty. We present Prior-Data Fitted Networks (PFNs). PFNs leverage large-scale machine learning techniques to approximate a large set of posteriors. The only requirement for PFNs to work is the ability to sample from a prior distribution over supervised learning tasks (or functions). Our method restates the objective of posterior approximation as a supervised classification problem with a set-valued input: it repeatedly draws a task (or function) from the prior, draws a set of data points and their labels from it, masks one of the labels and learns to make probabilistic predictions for it based on the set-valued input of the rest of the data points. Presented with a set of samples from a new supervised learning task as input, PFNs make probabilistic predictions for arbitrary other data points in a single forward propagation, having learned to approximate Bayesian inference. We demonstrate that PFNs can near-perfectly mimic Gaussian processes and also enable efficient Bayesian inference for intractable problems, with over 200-fold speedups in multiple setups compared to current methods. We obtain strong results in very diverse areas such as Gaussian process regression, Bayesian neural networks, classification for small tabular data sets, and few-shot image classification, demonstrating the generality of PFNs. Code and trained PFNs are released at https://github.com/automl/TransformersCanDoBayesianInference.

Most bandit algorithms assume that the reward variances or their upper bounds are known, and that they are the same for all arms. This naturally leads to suboptimal performance and higher regret due to variance overestimation. On the other hand, underestimated reward variances may lead to linear regret due to committing early to a suboptimal arm. This motivated prior works on variance-adaptive frequentist algorithms, which have strong instance-dependent regret bounds but cannot incorporate prior knowledge on reward variances. We lay foundations for the Bayesian setting, which incorporates prior knowledge. This results in lower regret in practice, due to using the prior in the algorithm design, and also improved regret guarantees. Specifically, we study Gaussian bandits with {unknown heterogeneous reward variances}, and develop a Thompson sampling algorithm with prior-dependent Bayes regret bounds. We achieve lower regret with lower reward variances and more informative priors on them, which is precisely why we pay only for what is uncertain. This is the first result of its kind. Finally, we corroborate our theory with extensive experiments, which show the superiority of our variance-adaptive Bayesian algorithm over prior frequentist approaches. We also show that our approach is robust to model misspecification and can be applied with estimated priors.

We propose a novel hierarchical Bayesian model for learning with a large (possibly infinite) number of tasks/episodes, which suits well the few-shot meta learning problem. We consider episode-wise random variables to model episode-specific target generative processes, where these local random variables are governed by a higher-level global random variate. The global variable helps memorize the important information from historic episodes while controlling how much the model needs to be adapted to new episodes in a principled Bayesian manner. Within our model framework, the prediction on a novel episode/task can be seen as a Bayesian inference problem. However, a main obstacle in learning with a large/infinite number of local random variables in online nature, is that one is not allowed to store the posterior distribution of the current local random variable for frequent future updates, typical in conventional variational inference. We need to be able to treat each local variable as a one-time iterate in the optimization. We propose a Normal-Inverse-Wishart model, for which we show that this one-time iterate optimization becomes feasible due to the approximate closed-form solutions for the local posterior distributions. The resulting algorithm is more attractive than the MAML in that it is not required to maintain computational graphs for the whole gradient optimization steps per episode. Our approach is also different from existing Bayesian meta learning methods in that unlike dealing with a single random variable for the whole episodes, our approach has a hierarchical structure that allows one-time episodic optimization, desirable for principled Bayesian learning with many/infinite tasks. The code is available at https://github.com/minyoungkim21/niwmeta.

Recent works have revealed that infinitely-wide feed-forward or recurrent neural networks of any architecture correspond to Gaussian processes referred to as Neural Network Gaussian Processes (NNGPs). While these works have extended the class of neural networks converging to Gaussian processes significantly, however, there has been little focus on broadening the class of stochastic processes that such neural networks converge to. In this work, inspired by the scale mixture of Gaussian random variables, we propose the scale mixture of NNGPs for which we introduce a prior distribution on the scale of the last-layer parameters. We show that simply introducing a scale prior on the last-layer parameters can turn infinitely-wide neural networks of any architecture into a richer class of stochastic processes. With certain scale priors, we obtain heavy-tailed stochastic processes, and in the case of inverse gamma priors, we recover Student's t processes. We further analyze the distributions of the neural networks initialized with our prior setting and trained with gradient descents and obtain similar results as for NNGPs. We present a practical posterior-inference algorithm for the scale mixture of NNGPs and empirically demonstrate its usefulness on regression and classification tasks. In particular, we show that in both tasks, the heavy-tailed stochastic processes obtained from our framework are robust to out-of-distribution data.

A desired closure property in Bayesian probability is that an updated posterior distribution be in the same class of distributions --- say Gaussians --- as the prior distribution. When the updating takes place via a statistical model, one calls the class of prior distributions the `conjugate priors' of the model. This paper gives (1) an abstract formulation of this notion of conjugate prior, using channels, in a graphical language, (2) a simple abstract proof that such conjugate priors yield Bayesian inversions, and (3) a logical description of conjugate priors that highlights the required closure of the priors under updating. The theory is illustrated with several standard examples, also covering multiple updating.

Sequential Bayesian inference can be used for continual learning to prevent catastrophic forgetting of past tasks and provide an informative prior when learning new tasks. We revisit sequential Bayesian inference and test whether having access to the true posterior is guaranteed to prevent catastrophic forgetting in Bayesian neural networks. To do this we perform sequential Bayesian inference using Hamiltonian Monte Carlo. We propagate the posterior as a prior for new tasks by fitting a density estimator on Hamiltonian Monte Carlo samples. We find that this approach fails to prevent catastrophic forgetting demonstrating the difficulty in performing sequential Bayesian inference in neural networks. From there we study simple analytical examples of sequential Bayesian inference and CL and highlight the issue of model misspecification which can lead to sub-optimal continual learning performance despite exact inference. Furthermore, we discuss how task data imbalances can cause forgetting. From these limitations, we argue that we need probabilistic models of the continual learning generative process rather than relying on sequential Bayesian inference over Bayesian neural network weights. In this vein, we also propose a simple baseline called Prototypical Bayesian Continual Learning, which is competitive with state-of-the-art Bayesian continual learning methods on class incremental continual learning vision benchmarks.

We study a version of adversarial classification where an adversary is empowered to corrupt data inputs up to some distance varepsilon, using tools from variational analysis. In particular, we describe necessary conditions associated with the optimal classifier subject to such an adversary. Using the necessary conditions, we derive a geometric evolution equation which can be used to track the change in classification boundaries as varepsilon varies. This evolution equation may be described as an uncoupled system of differential equations in one dimension, or as a mean curvature type equation in higher dimension. In one dimension, and under mild assumptions on the data distribution, we rigorously prove that one can use the initial value problem starting from varepsilon=0, which is simply the Bayes classifier, in order to solve for the global minimizer of the adversarial problem for small values of varepsilon. In higher dimensions we provide a similar result, albeit conditional to the existence of regular solutions of the initial value problem. In the process of proving our main results we obtain a result of independent interest connecting the original adversarial problem with an optimal transport problem under no assumptions on whether classes are balanced or not. Numerical examples illustrating these ideas are also presented.

Recent studies on inverse problems have proposed posterior samplers that leverage the pre-trained diffusion models as powerful priors. These attempts have paved the way for using diffusion models in a wide range of inverse problems. However, the existing methods entail computationally demanding iterative sampling procedures and optimize a separate solution for each measurement, which leads to limited scalability and lack of generalization capability across unseen samples. To address these limitations, we propose a novel approach, Diffusion prior-based Amortized Variational Inference (DAVI) that solves inverse problems with a diffusion prior from an amortized variational inference perspective. Specifically, instead of separate measurement-wise optimization, our amortized inference learns a function that directly maps measurements to the implicit posterior distributions of corresponding clean data, enabling a single-step posterior sampling even for unseen measurements. Extensive experiments on image restoration tasks, e.g., Gaussian deblur, 4times super-resolution, and box inpainting with two benchmark datasets, demonstrate our approach's superior performance over strong baselines. Code is available at https://github.com/mlvlab/DAVI.

Combined electric power system and High-Altitude Electromagnetic Pulse (HEMP) models are being developed to determine the effect of a HEMP on the US power grid. The work relies primarily on deterministic methods; however, it is computationally untenable to evaluate the E1 HEMP response of large numbers of grid components distributed across a large interconnection. Further, the deterministic assessment of these components' failures are largely unachievable. E1 HEMP laboratory testing of the components is accomplished, but is expensive, leaving few data points to construct failure models of grid components exposed to E1 HEMP. The use of Bayesian priors, developed using the subject matter expertise, combined with the minimal test data in a Bayesian inference process, provides the basis for the development of more robust and cost-effective statistical component failure models. These can be used with minimal computational burden in a simulation environment such as sampling of Cumulative Distribution Functions (CDFs).

Priors are essential for reconstructing images from noisy and/or incomplete measurements. The choice of the prior determines both the quality and uncertainty of recovered images. We propose turning score-based diffusion models into principled image priors ("score-based priors") for analyzing a posterior of images given measurements. Previously, probabilistic priors were limited to handcrafted regularizers and simple distributions. In this work, we empirically validate the theoretically-proven probability function of a score-based diffusion model. We show how to sample from resulting posteriors by using this probability function for variational inference. Our results, including experiments on denoising, deblurring, and interferometric imaging, suggest that score-based priors enable principled inference with a sophisticated, data-driven image prior.

Diffusion models recently proved to be remarkable priors for Bayesian inverse problems. However, training these models typically requires access to large amounts of clean data, which could prove difficult in some settings. In this work, we present a novel method based on the expectation-maximization algorithm for training diffusion models from incomplete and noisy observations only. Unlike previous works, our method leads to proper diffusion models, which is crucial for downstream tasks. As part of our method, we propose and motivate an improved posterior sampling scheme for unconditional diffusion models. We present empirical evidence supporting the effectiveness of our method.

Learning curve extrapolation aims to predict model performance in later epochs of training, based on the performance in earlier epochs. In this work, we argue that, while the inherent uncertainty in the extrapolation of learning curves warrants a Bayesian approach, existing methods are (i) overly restrictive, and/or (ii) computationally expensive. We describe the first application of prior-data fitted neural networks (PFNs) in this context. A PFN is a transformer, pre-trained on data generated from a prior, to perform approximate Bayesian inference in a single forward pass. We propose LC-PFN, a PFN trained to extrapolate 10 million artificial right-censored learning curves generated from a parametric prior proposed in prior art using MCMC. We demonstrate that LC-PFN can approximate the posterior predictive distribution more accurately than MCMC, while being over 10 000 times faster. We also show that the same LC-PFN achieves competitive performance extrapolating a total of 20 000 real learning curves from four learning curve benchmarks (LCBench, NAS-Bench-201, Taskset, and PD1) that stem from training a wide range of model architectures (MLPs, CNNs, RNNs, and Transformers) on 53 different datasets with varying input modalities (tabular, image, text, and protein data). Finally, we investigate its potential in the context of model selection and find that a simple LC-PFN based predictive early stopping criterion obtains 2 - 6x speed-ups on 45 of these datasets, at virtually no overhead.

Posterior sampling allows the exploitation of prior knowledge of the environment's transition dynamics to improve the sample efficiency of reinforcement learning. The prior is typically specified as a class of parametric distributions, a task that can be cumbersome in practice, often resulting in the choice of uninformative priors. In this work, we propose a novel posterior sampling approach in which the prior is given as a (partial) causal graph over the environment's variables. The latter is often more natural to design, such as listing known causal dependencies between biometric features in a medical treatment study. Specifically, we propose a hierarchical Bayesian procedure, called C-PSRL, simultaneously learning the full causal graph at the higher level and the parameters of the resulting factored dynamics at the lower level. For this procedure, we provide an analysis of its Bayesian regret, which explicitly connects the regret rate with the degree of prior knowledge. Our numerical evaluation conducted in illustrative domains confirms that C-PSRL strongly improves the efficiency of posterior sampling with an uninformative prior while performing close to posterior sampling with the full causal graph.

Minibatch optimal transport coupling straightens paths in unconditional flow matching. This leads to computationally less demanding inference as fewer integration steps and less complex numerical solvers can be employed when numerically solving an ordinary differential equation at test time. However, in the conditional setting, minibatch optimal transport falls short. This is because the default optimal transport mapping disregards conditions, resulting in a conditionally skewed prior distribution during training. In contrast, at test time, we have no access to the skewed prior, and instead sample from the full, unbiased prior distribution. This gap between training and testing leads to a subpar performance. To bridge this gap, we propose conditional optimal transport C^2OT that adds a conditional weighting term in the cost matrix when computing the optimal transport assignment. Experiments demonstrate that this simple fix works with both discrete and continuous conditions in 8gaussians-to-moons, CIFAR-10, ImageNet-32x32, and ImageNet-256x256. Our method performs better overall compared to the existing baselines across different function evaluation budgets. Code is available at https://hkchengrex.github.io/C2OT

Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

While Bayesian inference provides a principled framework for reasoning under uncertainty, its widespread adoption is limited by the intractability of exact posterior computation, necessitating the use of approximate inference. However, existing methods are often computationally expensive, or demand costly retraining when priors change, limiting their utility, particularly in sequential inference problems such as real-time sensor fusion. To address these challenges, we introduce the Distribution Transformer -- a novel architecture that can learn arbitrary distribution-to-distribution mappings. Our method can be trained to map a prior to the corresponding posterior, conditioned on some dataset -- thus performing approximate Bayesian inference. Our novel architecture represents a prior distribution as a (universally-approximating) Gaussian Mixture Model (GMM), and transforms it into a GMM representation of the posterior. The components of the GMM attend to each other via self-attention, and to the datapoints via cross-attention. We demonstrate that Distribution Transformers both maintain flexibility to vary the prior, and significantly reduces computation times-from minutes to milliseconds-while achieving log-likelihood performance on par with or superior to existing approximate inference methods across tasks such as sequential inference, quantum system parameter inference, and Gaussian Process predictive posterior inference with hyperpriors.

This paper presents a Bayesian nonparametric latent feature model specially suitable for exploratory analysis of high-dimensional count data. We perform a non-negative doubly sparse matrix factorization that has two main advantages: not only we are able to better approximate the row input distributions, but the inferred topics are also easier to interpret. By combining the three-parameter and restricted Indian buffet processes into a single prior, we increase the model flexibility, allowing for a full spectrum of sparse solutions in the latent space. We demonstrate the usefulness of our approach in the analysis of countries' economic structure. Compared to other approaches, empirical results show our model's ability to give easy-to-interpret information and better capture the underlying sparsity structure of data.

We introduced a novel method to solve Bayesian inverse problems governed by PDE equations with a hybrid two-level MCMC where we took advantage of the AI surrogate model speed and the accuracy of numerical models. We show theoretically the potential to solve Bayesian inverse problems accurately with only a small number of numerical samples when the AI surrogate model error is small. Several numerical experiment results are included which demonstrates the advantage of the hybrid method.

Real-world single image denoising is crucial and practical in computer vision. Bayesian inversions combined with score priors now have proven effective for single image denoising but are limited to white Gaussian noise. Moreover, applying existing score-based methods for real-world denoising requires not only the explicit train of score priors on the target domain but also the careful design of sampling procedures for posterior inference, which is complicated and impractical. To address these limitations, we propose a score priors-guided deep variational inference, namely ScoreDVI, for practical real-world denoising. By considering the deep variational image posterior with a Gaussian form, score priors are extracted based on easily accessible minimum MSE Non-i.i.d Gaussian denoisers and variational samples, which in turn facilitate optimizing the variational image posterior. Such a procedure adaptively applies cheap score priors to denoising. Additionally, we exploit a Non-i.i.d Gaussian mixture model and variational noise posterior to model the real-world noise. This scheme also enables the pixel-wise fusion of multiple image priors and variational image posteriors. Besides, we develop a noise-aware prior assignment strategy that dynamically adjusts the weight of image priors in the optimization. Our method outperforms other single image-based real-world denoising methods and achieves comparable performance to dataset-based unsupervised methods.

We introduce OneDiffusion, a versatile, large-scale diffusion model that seamlessly supports bidirectional image synthesis and understanding across diverse tasks. It enables conditional generation from inputs such as text, depth, pose, layout, and semantic maps, while also handling tasks like image deblurring, upscaling, and reverse processes such as depth estimation and segmentation. Additionally, OneDiffusion allows for multi-view generation, camera pose estimation, and instant personalization using sequential image inputs. Our model takes a straightforward yet effective approach by treating all tasks as frame sequences with varying noise scales during training, allowing any frame to act as a conditioning image at inference time. Our unified training framework removes the need for specialized architectures, supports scalable multi-task training, and adapts smoothly to any resolution, enhancing both generalization and scalability. Experimental results demonstrate competitive performance across tasks in both generation and prediction such as text-to-image, multiview generation, ID preservation, depth estimation and camera pose estimation despite relatively small training dataset. Our code and checkpoint are freely available at https://github.com/lehduong/OneDiffusion

Denoising diffusion probabilistic models have been recently proposed to generate high-quality samples by estimating the gradient of the data density. The framework defines the prior noise as a standard Gaussian distribution, whereas the corresponding data distribution may be more complicated than the standard Gaussian distribution, which potentially introduces inefficiency in denoising the prior noise into the data sample because of the discrepancy between the data and the prior. In this paper, we propose PriorGrad to improve the efficiency of the conditional diffusion model for speech synthesis (for example, a vocoder using a mel-spectrogram as the condition) by applying an adaptive prior derived from the data statistics based on the conditional information. We formulate the training and sampling procedures of PriorGrad and demonstrate the advantages of an adaptive prior through a theoretical analysis. Focusing on the speech synthesis domain, we consider the recently proposed diffusion-based speech generative models based on both the spectral and time domains and show that PriorGrad achieves faster convergence and inference with superior performance, leading to an improved perceptual quality and robustness to a smaller network capacity, and thereby demonstrating the efficiency of a data-dependent adaptive prior.

When solving inverse problems, it is increasingly popular to use pre-trained diffusion models as plug-and-play priors. This framework can accommodate different forward models without re-training while preserving the generative capability of diffusion models. Despite their success in many imaging inverse problems, most existing methods rely on privileged information such as derivative, pseudo-inverse, or full knowledge about the forward model. This reliance poses a substantial limitation that restricts their use in a wide range of problems where such information is unavailable, such as in many scientific applications. To address this issue, we propose Ensemble Kalman Diffusion Guidance (EnKG) for diffusion models, a derivative-free approach that can solve inverse problems by only accessing forward model evaluations and a pre-trained diffusion model prior. We study the empirical effectiveness of our method across various inverse problems, including scientific settings such as inferring fluid flows and astronomical objects, which are highly non-linear inverse problems that often only permit black-box access to the forward model.

Solving Bayesian inverse problems efficiently remains a significant challenge due to the complexity of posterior distributions and the computational cost of traditional sampling methods. Given a series of observations and the forward model, we want to recover the distribution of the parameters, conditioned on observed experimental data. We show, that combining Conditional Flow Mathching (CFM) with transformer-based architecture, we can efficiently sample from such kind of distribution, conditioned on variable number of observations.

Transfer learning has recently shown significant performance across various tasks involving deep neural networks. In these transfer learning scenarios, the prior distribution for downstream data becomes crucial in Bayesian model averaging (BMA). While previous works proposed the prior over the neural network parameters centered around the pre-trained solution, such strategies have limitations when dealing with distribution shifts between upstream and downstream data. This paper introduces nonparametric transfer learning (NPTL), a flexible posterior sampling method to address the distribution shift issue within the context of nonparametric learning. The nonparametric learning (NPL) method is a recent approach that employs a nonparametric prior for posterior sampling, efficiently accounting for model misspecification scenarios, which is suitable for transfer learning scenarios that may involve the distribution shift between upstream and downstream tasks. Through extensive empirical validations, we demonstrate that our approach surpasses other baselines in BMA performance.

We seek to understand fundamental tradeoffs between the accuracy of prior information that a learner has on a given problem and its learning performance. We introduce the notion of prioritized risk, which differs from traditional notions of minimax and Bayes risk by allowing us to study such fundamental tradeoffs in settings where reality does not necessarily conform to the learner's prior. We present a general reduction-based approach for extending classical minimax lower-bound techniques in order to lower bound the prioritized risk for statistical estimation problems. We also introduce a novel generalization of Fano's inequality (which may be of independent interest) for lower bounding the prioritized risk in more general settings involving unbounded losses. We illustrate the ability of our framework to provide insights into tradeoffs between prior information and learning performance for problems in estimation, regression, and reinforcement learning.

The 100 MW cryogenic liquid oxygen/hydrogen multi-injector combustor BKD operated by the DLR Institute of Space Propulsion is a research platform that allows the study of thermoacoustic instabilities under realistic conditions, representative of small upper stage rocket engines. We use data from BKD experimental campaigns in which the static chamber pressure and fuel-oxidizer ratio are varied such that the first tangential mode of the combustor is excited under some conditions. We train an autoregressive Bayesian neural network model to forecast the amplitude of the dynamic pressure time series, inputting multiple sensor measurements (injector pressure/ temperature measurements, static chamber pressure, high-frequency dynamic pressure measurements, high-frequency OH* chemiluminescence measurements) and future flow rate control signals. The Bayesian nature of our algorithms allows us to work with a dataset whose size is restricted by the expense of each experimental run, without making overconfident extrapolations. We find that the networks are able to accurately forecast the evolution of the pressure amplitude and anticipate instability events on unseen experimental runs 500 milliseconds in advance. We compare the predictive accuracy of multiple models using different combinations of sensor inputs. We find that the high-frequency dynamic pressure signal is particularly informative. We also use the technique of integrated gradients to interpret the influence of different sensor inputs on the model prediction. The negative log-likelihood of data points in the test dataset indicates that predictive uncertainties are well-characterized by our Bayesian model and simulating a sensor failure event results as expected in a dramatic increase in the epistemic component of the uncertainty.

Bayesian deep learning counts on the quality of posterior distribution estimation. However, the posterior of deep neural networks is highly multi-modal in nature, with local modes exhibiting varying generalization performance. Given a practical budget, targeting at the original posterior can lead to suboptimal performance, as some samples may become trapped in "bad" modes and suffer from overfitting. Leveraging the observation that "good" modes with low generalization error often reside in flat basins of the energy landscape, we propose to bias sampling on the posterior toward these flat regions. Specifically, we introduce an auxiliary guiding variable, the stationary distribution of which resembles a smoothed posterior free from sharp modes, to lead the MCMC sampler to flat basins. By integrating this guiding variable with the model parameter, we create a simple joint distribution that enables efficient sampling with minimal computational overhead. We prove the convergence of our method and further show that it converges faster than several existing flatness-aware methods in the strongly convex setting. Empirical results demonstrate that our method can successfully sample from flat basins of the posterior, and outperforms all compared baselines on multiple benchmarks including classification, calibration, and out-of-distribution detection.

Diffusion models excel in high-quality generation but suffer from slow inference due to iterative sampling. While recent methods have successfully transformed diffusion models into one-step generators, they neglect model size reduction, limiting their applicability in compute-constrained scenarios. This paper aims to develop small, efficient one-step diffusion models based on the powerful rectified flow framework, by exploring joint compression of inference steps and model size. The rectified flow framework trains one-step generative models using two operations, reflow and distillation. Compared with the original framework, squeezing the model size brings two new challenges: (1) the initialization mismatch between large teachers and small students during reflow; (2) the underperformance of naive distillation on small student models. To overcome these issues, we propose Annealing Reflow and Flow-Guided Distillation, which together comprise our SlimFlow framework. With our novel framework, we train a one-step diffusion model with an FID of 5.02 and 15.7M parameters, outperforming the previous state-of-the-art one-step diffusion model (FID=6.47, 19.4M parameters) on CIFAR10. On ImageNet 64times64 and FFHQ 64times64, our method yields small one-step diffusion models that are comparable to larger models, showcasing the effectiveness of our method in creating compact, efficient one-step diffusion models.

Algorithms such as Differentially Private SGD enable training machine learning models with formal privacy guarantees. However, there is a discrepancy between the protection that such algorithms guarantee in theory and the protection they afford in practice. An emerging strand of work empirically estimates the protection afforded by differentially private training as a confidence interval for the privacy budget varepsilon spent on training a model. Existing approaches derive confidence intervals for varepsilon from confidence intervals for the false positive and false negative rates of membership inference attacks. Unfortunately, obtaining narrow high-confidence intervals for epsilon using this method requires an impractically large sample size and training as many models as samples. We propose a novel Bayesian method that greatly reduces sample size, and adapt and validate a heuristic to draw more than one sample per trained model. Our Bayesian method exploits the hypothesis testing interpretation of differential privacy to obtain a posterior for varepsilon (not just a confidence interval) from the joint posterior of the false positive and false negative rates of membership inference attacks. For the same sample size and confidence, we derive confidence intervals for varepsilon around 40% narrower than prior work. The heuristic, which we adapt from label-only DP, can be used to further reduce the number of trained models needed to get enough samples by up to 2 orders of magnitude.

Causal effect estimation from observational data is fundamental across various applications. However, selecting an appropriate estimator from dozens of specialized methods demands substantial manual effort and domain expertise. We present CausalPFN, a single transformer that amortizes this workflow: trained once on a large library of simulated data-generating processes that satisfy ignorability, it infers causal effects for new observational datasets out-of-the-box. CausalPFN combines ideas from Bayesian causal inference with the large-scale training protocol of prior-fitted networks (PFNs), learning to map raw observations directly to causal effects without any task-specific adjustment. Our approach achieves superior average performance on heterogeneous and average treatment effect estimation benchmarks (IHDP, Lalonde, ACIC). Moreover, it shows competitive performance for real-world policy making on uplift modeling tasks. CausalPFN provides calibrated uncertainty estimates to support reliable decision-making based on Bayesian principles. This ready-to-use model does not require any further training or tuning and takes a step toward automated causal inference (https://github.com/vdblm/CausalPFN).

Combining several (sample approximations of) distributions, which we term sub-posteriors, into a single distribution proportional to their product, is a common challenge. Occurring, for instance, in distributed 'big data' problems, or when working under multi-party privacy constraints. Many existing approaches resort to approximating the individual sub-posteriors for practical necessity, then find either an analytical approximation or sample approximation of the resulting (product-pooled) posterior. The quality of the posterior approximation for these approaches is poor when the sub-posteriors fall out-with a narrow range of distributional form, such as being approximately Gaussian. Recently, a Fusion approach has been proposed which finds an exact Monte Carlo approximation of the posterior, circumventing the drawbacks of approximate approaches. Unfortunately, existing Fusion approaches have a number of computational limitations, particularly when unifying a large number of sub-posteriors. In this paper, we generalise the theory underpinning existing Fusion approaches, and embed the resulting methodology within a recursive divide-and-conquer sequential Monte Carlo paradigm. This ultimately leads to a competitive Fusion approach, which is robust to increasing numbers of sub-posteriors.

Adversarial training has been widely used to enhance the robustness of neural network models against adversarial attacks. Despite the popularity of neural network models, a significant gap exists between the natural and robust accuracy of these models. In this paper, we identify one of the primary reasons for this gap is the common use of one-hot vectors as labels, which hinders the learning process for image recognition. Representing ambiguous images with one-hot vectors is imprecise and may lead the model to suboptimal solutions. To overcome this issue, we propose a novel method called Low Temperature Distillation (LTD) that generates soft labels using the modified knowledge distillation framework. Unlike previous approaches, LTD uses a relatively low temperature in the teacher model and fixed, but different temperatures for the teacher and student models. This modification boosts the model's robustness without encountering the gradient masking problem that has been addressed in defensive distillation. The experimental results demonstrate the effectiveness of the proposed LTD method combined with previous techniques, achieving robust accuracy rates of 58.19%, 31.13%, and 42.08% on CIFAR-10, CIFAR-100, and ImageNet data sets, respectively, without additional unlabeled data.

We introduce Animate124 (Animate-one-image-to-4D), the first work to animate a single in-the-wild image into 3D video through textual motion descriptions, an underexplored problem with significant applications. Our 4D generation leverages an advanced 4D grid dynamic Neural Radiance Field (NeRF) model, optimized in three distinct stages using multiple diffusion priors. Initially, a static model is optimized using the reference image, guided by 2D and 3D diffusion priors, which serves as the initialization for the dynamic NeRF. Subsequently, a video diffusion model is employed to learn the motion specific to the subject. However, the object in the 3D videos tends to drift away from the reference image over time. This drift is mainly due to the misalignment between the text prompt and the reference image in the video diffusion model. In the final stage, a personalized diffusion prior is therefore utilized to address the semantic drift. As the pioneering image-text-to-4D generation framework, our method demonstrates significant advancements over existing baselines, evidenced by comprehensive quantitative and qualitative assessments.

The optimization of expensive-to-evaluate black-box functions is prevalent in various scientific disciplines. Bayesian optimization is an automatic, general and sample-efficient method to solve these problems with minimal knowledge of the underlying function dynamics. However, the ability of Bayesian optimization to incorporate prior knowledge or beliefs about the function at hand in order to accelerate the optimization is limited, which reduces its appeal for knowledgeable practitioners with tight budgets. To allow domain experts to customize the optimization routine, we propose ColaBO, the first Bayesian-principled framework for incorporating prior beliefs beyond the typical kernel structure, such as the likely location of the optimizer or the optimal value. The generality of ColaBO makes it applicable across different Monte Carlo acquisition functions and types of user beliefs. We empirically demonstrate ColaBO's ability to substantially accelerate optimization when the prior information is accurate, and to retain approximately default performance when it is misleading.

Modeling latent variables with priors and hyperpriors is an essential problem in variational image compression. Formally, trade-off between rate and distortion is handled well if priors and hyperpriors precisely describe latent variables. Current practices only adopt univariate priors and process each variable individually. However, we find inter-correlations and intra-correlations exist when observing latent variables in a vectorized perspective. These findings reveal visual redundancies to improve rate-distortion performance and parallel processing ability to speed up compression. This encourages us to propose a novel vectorized prior. Specifically, a multivariate Gaussian mixture is proposed with means and covariances to be estimated. Then, a novel probabilistic vector quantization is utilized to effectively approximate means, and remaining covariances are further induced to a unified mixture and solved by cascaded estimation without context models involved. Furthermore, codebooks involved in quantization are extended to multi-codebooks for complexity reduction, which formulates an efficient compression procedure. Extensive experiments on benchmark datasets against state-of-the-art indicate our model has better rate-distortion performance and an impressive 3.18times compression speed up, giving us the ability to perform real-time, high-quality variational image compression in practice. Our source code is publicly available at https://github.com/xiaosu-zhu/McQuic.

Large Language Models (LLMs) are increasingly being used to simulate human-like decision making in agent-based financial market models (ABMs). As models become more powerful and accessible, researchers can now incorporate individual LLM decisions into ABM environments. However, integration may introduce inherent biases that need careful evaluation. In this paper we test three state-of-the-art GPT models for bias using two model sampling approaches: one-shot and few-shot API queries. We observe significant variations in distributions of outputs between specific models, and model sub versions, with GPT-4o-Mini-2024-07-18 showing notably better performance (32-43% yes responses) compared to GPT-4-0125-preview's extreme bias (98-99% yes responses). We show that sampling methods and model sub-versions significantly impact results: repeated independent API calls produce different distributions compared to batch sampling within a single call. While no current GPT model can simultaneously achieve a uniform distribution and Markovian properties in one-shot testing, few-shot sampling can approach uniform distributions under certain conditions. We explore the Temperature parameter, providing a definition and comparative results. We further compare our results to true random binary series and test specifically for the common human bias of Negative Recency - finding LLMs have a mixed ability to 'beat' humans in this one regard. These findings emphasise the critical importance of careful LLM integration into ABMs for financial markets and more broadly.

A fundamental question in modern machine learning is why large, over-parameterized models, such as deep neural networks and transformers, tend to generalize well, even when their number of parameters far exceeds the number of training samples. We investigate this phenomenon through the lens of information theory, grounded in universal learning theory. Specifically, we study a Bayesian mixture learner with log-loss and (almost) uniform prior over an expansive hypothesis class. Our key result shows that the learner's regret is not determined by the overall size of the hypothesis class, but rather by the cumulative probability of all models that are close, in Kullback-Leibler divergence distance, to the true data-generating process. We refer to this cumulative probability as the weight of the hypothesis. This leads to a natural notion of model simplicity: simple models are those with large weight and thus require fewer samples to generalize, while complex models have small weight and need more data. This perspective provides a rigorous and intuitive explanation for why over-parameterized models often avoid overfitting: the presence of simple hypotheses allows the posterior to concentrate on them when supported by the data. We further bridge theory and practice by recalling that stochastic gradient descent with Langevin dynamics samples from the correct posterior distribution, enabling our theoretical learner to be approximated using standard machine learning methods combined with ensemble learning. Our analysis yields non-uniform regret bounds and aligns with key practical concepts such as flat minima and model distillation. The results apply broadly across online, batch, and supervised learning settings, offering a unified and principled understanding of the generalization behavior of modern AI systems.

We present a faster algorithm to generate a warm start for sampling an arbitrary logconcave density specified by an evaluation oracle, leading to the first sub-cubic sampling algorithms for inputs in (near-)isotropic position. A long line of prior work incurred a warm-start penalty of at least linear in the dimension, hitting a cubic barrier, even for the special case of uniform sampling from convex bodies. Our improvement relies on two key ingredients of independent interest. (1) We show how to sample given a warm start in weaker notions of distance, in particular q-R\'enyi divergence for q=mathcal{O}(1), whereas previous analyses required stringent infty-R\'enyi divergence (with the exception of Hit-and-Run, whose known mixing time is higher). This marks the first improvement in the required warmness since Lov\'asz and Simonovits (1991). (2) We refine and generalize the log-Sobolev inequality of Lee and Vempala (2018), originally established for isotropic logconcave distributions in terms of the diameter of the support, to logconcave distributions in terms of a geometric average of the support diameter and the largest eigenvalue of the covariance matrix.

We introduce a deterministic variational formulation for training Bayesian last layer neural networks. This yields a sampling-free, single-pass model and loss that effectively improves uncertainty estimation. Our variational Bayesian last layer (VBLL) can be trained and evaluated with only quadratic complexity in last layer width, and is thus (nearly) computationally free to add to standard architectures. We experimentally investigate VBLLs, and show that they improve predictive accuracy, calibration, and out of distribution detection over baselines across both regression and classification. Finally, we investigate combining VBLL layers with variational Bayesian feature learning, yielding a lower variance collapsed variational inference method for Bayesian neural networks.

Diffusion models (DMs) have proven to be effective in modeling high-dimensional distributions, leading to their widespread adoption for representing complex priors in Bayesian inverse problems (BIPs). However, current DM-based posterior sampling methods proposed for solving common BIPs rely on heuristic approximations to the generative process. To exploit the generative capability of DMs and avoid the usage of such approximations, we propose an ensemble-based algorithm that performs posterior sampling without the use of heuristic approximations. Our algorithm is motivated by existing works that combine DM-based methods with the sequential Monte Carlo (SMC) method. By examining how the prior evolves through the diffusion process encoded by the pre-trained score function, we derive a modified partial differential equation (PDE) governing the evolution of the corresponding posterior distribution. This PDE includes a modified diffusion term and a reweighting term, which can be simulated via stochastic weighted particle methods. Theoretically, we prove that the error between the true posterior distribution can be bounded in terms of the training error of the pre-trained score function and the number of particles in the ensemble. Empirically, we validate our algorithm on several inverse problems in imaging to show that our method gives more accurate reconstructions compared to existing DM-based methods.

In this work, we initiate the idea of using denoising diffusion models to learn priors for online decision making problems. Our special focus is on the meta-learning for bandit framework, with the goal of learning a strategy that performs well across bandit tasks of a same class. To this end, we train a diffusion model that learns the underlying task distribution and combine Thompson sampling with the learned prior to deal with new tasks at test time. Our posterior sampling algorithm is designed to carefully balance between the learned prior and the noisy observations that come from the learner's interaction with the environment. To capture realistic bandit scenarios, we also propose a novel diffusion model training procedure that trains even from incomplete and/or noisy data, which could be of independent interest. Finally, our extensive experimental evaluations clearly demonstrate the potential of the proposed approach.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

In this paper, we introduce a conformal prediction method to construct prediction sets in a oneshot federated learning setting. More specifically, we define a quantile-of-quantiles estimator and prove that for any distribution, it is possible to output prediction sets with desired coverage in only one round of communication. To mitigate privacy issues, we also describe a locally differentially private version of our estimator. Finally, over a wide range of experiments, we show that our method returns prediction sets with coverage and length very similar to those obtained in a centralized setting. Overall, these results demonstrate that our method is particularly well-suited to perform conformal predictions in a one-shot federated learning setting.

In this paper, we introduce a simple and novel framework for one-shot audio-driven talking head generation. Unlike prior works that require additional driving sources for controlled synthesis in a deterministic manner, we instead probabilistically sample all the holistic lip-irrelevant facial motions (i.e. pose, expression, blink, gaze, etc.) to semantically match the input audio while still maintaining both the photo-realism of audio-lip synchronization and the overall naturalness. This is achieved by our newly proposed audio-to-visual diffusion prior trained on top of the mapping between audio and disentangled non-lip facial representations. Thanks to the probabilistic nature of the diffusion prior, one big advantage of our framework is it can synthesize diverse facial motion sequences given the same audio clip, which is quite user-friendly for many real applications. Through comprehensive evaluations on public benchmarks, we conclude that (1) our diffusion prior outperforms auto-regressive prior significantly on almost all the concerned metrics; (2) our overall system is competitive with prior works in terms of audio-lip synchronization but can effectively sample rich and natural-looking lip-irrelevant facial motions while still semantically harmonized with the audio input.

Uncertainty quantification (UQ) is vital for trustworthy deep learning, yet existing methods are either computationally intensive, such as Bayesian or ensemble methods, or provide only partial, task-specific estimates, such as single-forward-pass techniques. In this paper, we propose a post-hoc single-forward-pass framework that jointly captures aleatoric and epistemic uncertainty without modifying or retraining pretrained models. Our method applies Split-Point Analysis (SPA) to decompose predictive residuals into upper and lower subsets, computing Mean Absolute Residuals (MARs) on each side. We prove that, under ideal conditions, the total MAR equals the harmonic mean of subset MARs; deviations define a novel Self-consistency Discrepancy Score (SDS) for fine-grained epistemic estimation across regression and classification. For regression, side-specific quantile regression yields prediction intervals with improved empirical coverage, which are further calibrated via SDS. For classification, when calibration data are available, we apply SPA-based calibration identities to adjust the softmax outputs and then compute predictive entropy on these calibrated probabilities. Extensive experiments on diverse regression and classification benchmarks demonstrate that our framework matches or exceeds several state-of-the-art UQ methods while incurring minimal overhead. Our source code is available at https://github.com/zzz0527/SPC-UQ.

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target experiment using a static (offline) dataset of its previous input-output queries. Such an approach is, however, fraught with an out-of-distribution issue where the learned surrogate becomes inaccurate outside the offline data regimes. To mitigate this, existing offline optimizers have proposed numerous conditioning techniques to prevent the learned surrogate from being too erratic. Nonetheless, such conditioning strategies are often specific to particular surrogate or search models, which might not generalize to a different model choice. This motivates us to develop a model-agnostic approach instead, which incorporates a notion of model sharpness into the training loss of the surrogate as a regularizer. Our approach is supported by a new theoretical analysis demonstrating that reducing surrogate sharpness on the offline dataset provably reduces its generalized sharpness on unseen data. Our analysis extends existing theories from bounding generalized prediction loss (on unseen data) with loss sharpness to bounding the worst-case generalized surrogate sharpness with its empirical estimate on training data, providing a new perspective on sharpness regularization. Our extensive experimentation on a diverse range of optimization tasks also shows that reducing surrogate sharpness often leads to significant improvement, marking (up to) a noticeable 9.6% performance boost. Our code is publicly available at https://github.com/cuong-dm/IGNITE

Out-of-distribution (OOD) detection is a critical requirement for the deployment of deep neural networks. This paper introduces the HEAT model, a new post-hoc OOD detection method estimating the density of in-distribution (ID) samples using hybrid energy-based models (EBM) in the feature space of a pre-trained backbone. HEAT complements prior density estimators of the ID density, e.g. parametric models like the Gaussian Mixture Model (GMM), to provide an accurate yet robust density estimation. A second contribution is to leverage the EBM framework to provide a unified density estimation and to compose several energy terms. Extensive experiments demonstrate the significance of the two contributions. HEAT sets new state-of-the-art OOD detection results on the CIFAR-10 / CIFAR-100 benchmark as well as on the large-scale Imagenet benchmark. The code is available at: https://github.com/MarcLafon/heatood.

It is well known that many open-released foundational diffusion models have difficulty in generating images that substantially depart from average brightness, despite such images being present in the training data. This is due to an inconsistency: while denoising starts from pure Gaussian noise during inference, the training noise schedule retains residual data even in the final timestep distribution, due to difficulties in numerical conditioning in mainstream formulation, leading to unintended bias during inference. To mitigate this issue, certain epsilon-prediction models are combined with an ad-hoc offset-noise methodology. In parallel, some contemporary models have adopted zero-terminal SNR noise schedules together with v-prediction, which necessitate major alterations to pre-trained models. However, such changes risk destabilizing a large multitude of community-driven applications anchored on these pre-trained models. In light of this, our investigation revisits the fundamental causes, leading to our proposal of an innovative and principled remedy, called One More Step (OMS). By integrating a compact network and incorporating an additional simple yet effective step during inference, OMS elevates image fidelity and harmonizes the dichotomy between training and inference, while preserving original model parameters. Once trained, various pre-trained diffusion models with the same latent domain can share the same OMS module.

Text-to-3D generation by distilling pretrained large-scale text-to-image diffusion models has shown great promise but still suffers from inconsistent 3D geometric structures (Janus problems) and severe artifacts. The aforementioned problems mainly stem from 2D diffusion models lacking 3D awareness during the lifting. In this work, we present GeoDream, a novel method that incorporates explicit generalized 3D priors with 2D diffusion priors to enhance the capability of obtaining unambiguous 3D consistent geometric structures without sacrificing diversity or fidelity. Specifically, we first utilize a multi-view diffusion model to generate posed images and then construct cost volume from the predicted image, which serves as native 3D geometric priors, ensuring spatial consistency in 3D space. Subsequently, we further propose to harness 3D geometric priors to unlock the great potential of 3D awareness in 2D diffusion priors via a disentangled design. Notably, disentangling 2D and 3D priors allows us to refine 3D geometric priors further. We justify that the refined 3D geometric priors aid in the 3D-aware capability of 2D diffusion priors, which in turn provides superior guidance for the refinement of 3D geometric priors. Our numerical and visual comparisons demonstrate that GeoDream generates more 3D consistent textured meshes with high-resolution realistic renderings (i.e., 1024 times 1024) and adheres more closely to semantic coherence.

Some classical uncertainty quantification problems require the estimation of multiple expectations. Estimating all of them accurately is crucial and can have a major impact on the analysis to perform, and standard existing Monte Carlo methods can be costly to do so. We propose here a new procedure based on importance sampling and control variates for estimating more efficiently multiple expectations with the same sample. We first show that there exists a family of optimal estimators combining both importance sampling and control variates, which however cannot be used in practice because they require the knowledge of the values of the expectations to estimate. Motivated by the form of these optimal estimators and some interesting properties, we therefore propose an adaptive algorithm. The general idea is to adaptively update the parameters of the estimators for approaching the optimal ones. We suggest then a quantitative stopping criterion that exploits the trade-off between approaching these optimal parameters and having a sufficient budget left. This left budget is then used to draw a new independent sample from the final sampling distribution, allowing to get unbiased estimators of the expectations. We show how to apply our procedure to sensitivity analysis, by estimating Sobol' indices and quantifying the impact of the input distributions. Finally, realistic test cases show the practical interest of the proposed algorithm, and its significant improvement over estimating the expectations separately.

The prior drift is crucial in Continual Test-Time Adaptation (CTTA) methods that only use unlabeled test data, as it can cause significant error propagation. In this paper, we introduce VCoTTA, a variational Bayesian approach to measure uncertainties in CTTA. At the source stage, we transform a pre-trained deterministic model into a Bayesian Neural Network (BNN) via a variational warm-up strategy, injecting uncertainties into the model. During the testing time, we employ a mean-teacher update strategy using variational inference for the student model and exponential moving average for the teacher model. Our novel approach updates the student model by combining priors from both the source and teacher models. The evidence lower bound is formulated as the cross-entropy between the student and teacher models, along with the Kullback-Leibler (KL) divergence of the prior mixture. Experimental results on three datasets demonstrate the method's effectiveness in mitigating prior drift within the CTTA framework.

Privacy estimation techniques for differentially private (DP) algorithms are useful for comparing against analytical bounds, or to empirically measure privacy loss in settings where known analytical bounds are not tight. However, existing privacy auditing techniques usually make strong assumptions on the adversary (e.g., knowledge of intermediate model iterates or the training data distribution), are tailored to specific tasks, model architectures, or DP algorithm, and/or require retraining the model many times (typically on the order of thousands). These shortcomings make deploying such techniques at scale difficult in practice, especially in federated settings where model training can take days or weeks. In this work, we present a novel ``one-shot'' approach that can systematically address these challenges, allowing efficient auditing or estimation of the privacy loss of a model during the same, single training run used to fit model parameters, and without requiring any a priori knowledge about the model architecture, task, or DP training algorithm. We show that our method provides provably correct estimates for the privacy loss under the Gaussian mechanism, and we demonstrate its performance on well-established FL benchmark datasets under several adversarial threat models.

We introduce and study the problem of detecting whether an agent is updating their prior beliefs given new evidence in an optimal way that is Bayesian, or whether they are biased towards their own prior. In our model, biased agents form posterior beliefs that are a convex combination of their prior and the Bayesian posterior, where the more biased an agent is, the closer their posterior is to the prior. Since we often cannot observe the agent's beliefs directly, we take an approach inspired by information design. Specifically, we measure an agent's bias by designing a signaling scheme and observing the actions they take in response to different signals, assuming that they are maximizing their own expected utility; our goal is to detect bias with a minimum number of signals. Our main results include a characterization of scenarios where a single signal suffices and a computationally efficient algorithm to compute optimal signaling schemes.

In the stochastic multi-armed bandit problem, a randomized probability matching policy called Thompson sampling (TS) has shown excellent performance in various reward models. In addition to the empirical performance, TS has been shown to achieve asymptotic problem-dependent lower bounds in several models. However, its optimality has been mainly addressed under light-tailed or one-parameter models that belong to exponential families. In this paper, we consider the optimality of TS for the Pareto model that has a heavy tail and is parameterized by two unknown parameters. Specifically, we discuss the optimality of TS with probability matching priors that include the Jeffreys prior and the reference priors. We first prove that TS with certain probability matching priors can achieve the optimal regret bound. Then, we show the suboptimality of TS with other priors, including the Jeffreys and the reference priors. Nevertheless, we find that TS with the Jeffreys and reference priors can achieve the asymptotic lower bound if one uses a truncation procedure. These results suggest carefully choosing noninformative priors to avoid suboptimality and show the effectiveness of truncation procedures in TS-based policies.

Bayesian inference usually requires running potentially costly inference procedures separately for every new observation. In contrast, the idea of amortized Bayesian inference is to initially invest computational cost in training an inference network on simulated data, which can subsequently be used to rapidly perform inference (i.e., to return estimates of posterior distributions) for new observations. This approach has been applied to many real-world models in the sciences and engineering, but it is unclear how robust the approach is to adversarial perturbations in the observed data. Here, we study the adversarial robustness of amortized Bayesian inference, focusing on simulation-based estimation of multi-dimensional posterior distributions. We show that almost unrecognizable, targeted perturbations of the observations can lead to drastic changes in the predicted posterior and highly unrealistic posterior predictive samples, across several benchmark tasks and a real-world example from neuroscience. We propose a computationally efficient regularization scheme based on penalizing the Fisher information of the conditional density estimator, and show how it improves the adversarial robustness of amortized Bayesian inference.

Neural Posterior Estimation methods for simulation-based inference can be ill-suited for dealing with posterior distributions obtained by conditioning on multiple observations, as they tend to require a large number of simulator calls to learn accurate approximations. In contrast, Neural Likelihood Estimation methods can handle multiple observations at inference time after learning from individual observations, but they rely on standard inference methods, such as MCMC or variational inference, which come with certain performance drawbacks. We introduce a new method based on conditional score modeling that enjoys the benefits of both approaches. We model the scores of the (diffused) posterior distributions induced by individual observations, and introduce a way of combining the learned scores to approximately sample from the target posterior distribution. Our approach is sample-efficient, can naturally aggregate multiple observations at inference time, and avoids the drawbacks of standard inference methods.

Given the existence of various forward and inverse problems in combustion studies and applications that necessitate distinct methods for resolution, a framework to solve them in a unified way is critically needed. A promising approach is the integration of machine learning methods with governing equations of combustion systems, which exhibits superior generality and few-shot learning ability compared to purely data-driven methods. In this work, the FlamePINN-1D framework is proposed to solve the forward and inverse problems of 1D laminar flames based on physics-informed neural networks. Three cases with increasing complexity have been tested: Case 1 are freely-propagating premixed (FPP) flames with simplified physical models, while Case 2 and Case 3 are FPP and counterflow premixed (CFP) flames with detailed models, respectively. For forward problems, FlamePINN-1D aims to solve the flame fields and infer the unknown eigenvalues (such as laminar flame speeds) under the constraints of governing equations and boundary conditions. For inverse problems, FlamePINN-1D aims to reconstruct the continuous fields and infer the unknown parameters (such as transport and chemical kinetics parameters) from noisy sparse observations of the flame. Our results strongly validate these capabilities of FlamePINN-1D across various flames and working conditions. Compared to traditional methods, FlamePINN-1D is differentiable and mesh-free, exhibits no discretization errors, and is easier to implement for inverse problems. The inverse problem results also indicate the possibility of optimizing chemical mechanisms from measurements of laboratory 1D flames. Furthermore, some proposed strategies, such as hard constraints and thin-layer normalization, are proven to be essential for the robust learning of FlamePINN-1D. The code for this paper is partially available at https://github.com/CAME-THU/FlamePINN-1D.

A Neural Process (NP) estimates a stochastic process implicitly defined with neural networks given a stream of data, rather than pre-specifying priors already known, such as Gaussian processes. An ideal NP would learn everything from data without any inductive biases, but in practice, we often restrict the class of stochastic processes for the ease of estimation. One such restriction is the use of a finite-dimensional latent variable accounting for the uncertainty in the functions drawn from NPs. Some recent works show that this can be improved with more "data-driven" source of uncertainty such as bootstrapping. In this work, we take a different approach based on the martingale posterior, a recently developed alternative to Bayesian inference. For the martingale posterior, instead of specifying prior-likelihood pairs, a predictive distribution for future data is specified. Under specific conditions on the predictive distribution, it can be shown that the uncertainty in the generated future data actually corresponds to the uncertainty of the implicitly defined Bayesian posteriors. Based on this result, instead of assuming any form of the latent variables, we equip a NP with a predictive distribution implicitly defined with neural networks and use the corresponding martingale posteriors as the source of uncertainty. The resulting model, which we name as Martingale Posterior Neural Process (MPNP), is demonstrated to outperform baselines on various tasks.

NeRFs have enabled highly realistic synthesis of human faces including complex appearance and reflectance effects of hair and skin. These methods typically require a large number of multi-view input images, making the process hardware intensive and cumbersome, limiting applicability to unconstrained settings. We propose a novel volumetric human face prior that enables the synthesis of ultra high-resolution novel views of subjects that are not part of the prior's training distribution. This prior model consists of an identity-conditioned NeRF, trained on a dataset of low-resolution multi-view images of diverse humans with known camera calibration. A simple sparse landmark-based 3D alignment of the training dataset allows our model to learn a smooth latent space of geometry and appearance despite a limited number of training identities. A high-quality volumetric representation of a novel subject can be obtained by model fitting to 2 or 3 camera views of arbitrary resolution. Importantly, our method requires as few as two views of casually captured images as input at inference time.

Despite tremendous progress in generating high-quality images using diffusion models, synthesizing a sequence of animated frames that are both photorealistic and temporally coherent is still in its infancy. While off-the-shelf billion-scale datasets for image generation are available, collecting similar video data of the same scale is still challenging. Also, training a video diffusion model is computationally much more expensive than its image counterpart. In this work, we explore finetuning a pretrained image diffusion model with video data as a practical solution for the video synthesis task. We find that naively extending the image noise prior to video noise prior in video diffusion leads to sub-optimal performance. Our carefully designed video noise prior leads to substantially better performance. Extensive experimental validation shows that our model, Preserve Your Own Correlation (PYoCo), attains SOTA zero-shot text-to-video results on the UCF-101 and MSR-VTT benchmarks. It also achieves SOTA video generation quality on the small-scale UCF-101 benchmark with a 10times smaller model using significantly less computation than the prior art.

We present an approach to modeling an image-space prior on scene dynamics. Our prior is learned from a collection of motion trajectories extracted from real video sequences containing natural, oscillating motion such as trees, flowers, candles, and clothes blowing in the wind. Given a single image, our trained model uses a frequency-coordinated diffusion sampling process to predict a per-pixel long-term motion representation in the Fourier domain, which we call a neural stochastic motion texture. This representation can be converted into dense motion trajectories that span an entire video. Along with an image-based rendering module, these trajectories can be used for a number of downstream applications, such as turning still images into seamlessly looping dynamic videos, or allowing users to realistically interact with objects in real pictures.

Bayesian optimization (BO) has established itself as a leading strategy for efficiently optimizing expensive-to-evaluate functions. Existing BO methods mostly rely on Gaussian process (GP) surrogate models and are not applicable to (doubly-stochastic) Gaussian Cox processes, where the observation process is modulated by a latent intensity function modeled as a GP. In this paper, we propose a novel maximum a posteriori inference of Gaussian Cox processes. It leverages the Laplace approximation and change of kernel technique to transform the problem into a new reproducing kernel Hilbert space, where it becomes more tractable computationally. It enables us to obtain both a functional posterior of the latent intensity function and the covariance of the posterior, thus extending existing works that often focus on specific link functions or estimating the posterior mean. Using the result, we propose a BO framework based on the Gaussian Cox process model and further develop a Nystr\"om approximation for efficient computation. Extensive evaluations on various synthetic and real-world datasets demonstrate significant improvement over state-of-the-art inference solutions for Gaussian Cox processes, as well as effective BO with a wide range of acquisition functions designed through the underlying Gaussian Cox process model.

Partial differential equations (PDEs) are important tools to model physical systems, and including them into machine learning models is an important way of incorporating physical knowledge. Given any system of linear PDEs with constant coefficients, we propose a family of Gaussian process (GP) priors, which we call EPGP, such that all realizations are exact solutions of this system. We apply the Ehrenpreis-Palamodov fundamental principle, which works like a non-linear Fourier transform, to construct GP kernels mirroring standard spectral methods for GPs. Our approach can infer probable solutions of linear PDE systems from any data such as noisy measurements, or pointwise defined initial and boundary conditions. Constructing EPGP-priors is algorithmic, generally applicable, and comes with a sparse version (S-EPGP) that learns the relevant spectral frequencies and works better for big data sets. We demonstrate our approach on three families of systems of PDE, the heat equation, wave equation, and Maxwell's equations, where we improve upon the state of the art in computation time and precision, in some experiments by several orders of magnitude.

Training a Neural Radiance Field (NeRF) without pre-computed camera poses is challenging. Recent advances in this direction demonstrate the possibility of jointly optimising a NeRF and camera poses in forward-facing scenes. However, these methods still face difficulties during dramatic camera movement. We tackle this challenging problem by incorporating undistorted monocular depth priors. These priors are generated by correcting scale and shift parameters during training, with which we are then able to constrain the relative poses between consecutive frames. This constraint is achieved using our proposed novel loss functions. Experiments on real-world indoor and outdoor scenes show that our method can handle challenging camera trajectories and outperforms existing methods in terms of novel view rendering quality and pose estimation accuracy. Our project page is https://nope-nerf.active.vision.

We propose a Monte Carlo sampler from the reverse diffusion process. Unlike the practice of diffusion models, where the intermediary updates -- the score functions -- are learned with a neural network, we transform the score matching problem into a mean estimation one. By estimating the means of the regularized posterior distributions, we derive a novel Monte Carlo sampling algorithm called reverse diffusion Monte Carlo (rdMC), which is distinct from the Markov chain Monte Carlo (MCMC) methods. We determine the sample size from the error tolerance and the properties of the posterior distribution to yield an algorithm that can approximately sample the target distribution with any desired accuracy. Additionally, we demonstrate and prove under suitable conditions that sampling with rdMC can be significantly faster than that with MCMC. For multi-modal target distributions such as those in Gaussian mixture models, rdMC greatly improves over the Langevin-style MCMC sampling methods both theoretically and in practice. The proposed rdMC method offers a new perspective and solution beyond classical MCMC algorithms for the challenging complex distributions.

We introduce Zero-1-to-3, a framework for changing the camera viewpoint of an object given just a single RGB image. To perform novel view synthesis in this under-constrained setting, we capitalize on the geometric priors that large-scale diffusion models learn about natural images. Our conditional diffusion model uses a synthetic dataset to learn controls of the relative camera viewpoint, which allow new images to be generated of the same object under a specified camera transformation. Even though it is trained on a synthetic dataset, our model retains a strong zero-shot generalization ability to out-of-distribution datasets as well as in-the-wild images, including impressionist paintings. Our viewpoint-conditioned diffusion approach can further be used for the task of 3D reconstruction from a single image. Qualitative and quantitative experiments show that our method significantly outperforms state-of-the-art single-view 3D reconstruction and novel view synthesis models by leveraging Internet-scale pre-training.

Stochastic gradient Markov Chain Monte Carlo (SGMCMC) is considered the gold standard for Bayesian inference in large-scale models, such as Bayesian neural networks. Since practitioners face speed versus accuracy tradeoffs in these models, variational inference (VI) is often the preferable option. Unfortunately, VI makes strong assumptions on both the factorization and functional form of the posterior. In this work, we propose a new non-parametric variational approximation that makes no assumptions about the approximate posterior's functional form and allows practitioners to specify the exact dependencies the algorithm should respect or break. The approach relies on a new Langevin-type algorithm that operates on a modified energy function, where parts of the latent variables are averaged over samples from earlier iterations of the Markov chain. This way, statistical dependencies can be broken in a controlled way, allowing the chain to mix faster. This scheme can be further modified in a "dropout" manner, leading to even more scalability. We test our scheme for ResNet-20 on CIFAR-10, SVHN, and FMNIST. In all cases, we find improvements in convergence speed and/or final accuracy compared to SG-MCMC and VI.

Markov jump processes are continuous-time stochastic processes with a wide range of applications in both natural and social sciences. Despite their widespread use, inference in these models is highly non-trivial and typically proceeds via either Monte Carlo or expectation-maximization methods. In this work we introduce an alternative, variational inference algorithm for Markov jump processes which relies on neural ordinary differential equations, and is trainable via back-propagation. Our methodology learns neural, continuous-time representations of the observed data, that are used to approximate the initial distribution and time-dependent transition probability rates of the posterior Markov jump process. The time-independent rates of the prior process are in contrast trained akin to generative adversarial networks. We test our approach on synthetic data sampled from ground-truth Markov jump processes, experimental switching ion channel data and molecular dynamics simulations. Source code to reproduce our experiments is available online.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

Bayesian inference provides a principled framework for learning from complex data and reasoning under uncertainty. It has been widely applied in machine learning tasks such as medical diagnosis, drug design, and policymaking. In these common applications, data can be highly sensitive. Differential privacy (DP) offers data analysis tools with powerful worst-case privacy guarantees and has been developed as the leading approach in privacy-preserving data analysis. In this paper, we study Metropolis-Hastings (MH), one of the most fundamental MCMC methods, for large-scale Bayesian inference under differential privacy. While most existing private MCMC algorithms sacrifice accuracy and efficiency to obtain privacy, we provide the first exact and fast DP MH algorithm, using only a minibatch of data in most iterations. We further reveal, for the first time, a three-way trade-off among privacy, scalability (i.e. the batch size), and efficiency (i.e. the convergence rate), theoretically characterizing how privacy affects the utility and computational cost in Bayesian inference. We empirically demonstrate the effectiveness and efficiency of our algorithm in various experiments.

Machine-learning-based parameterizations (i.e. representation of sub-grid processes) of global climate models or turbulent simulations have recently been proposed as a powerful alternative to physical, but empirical, representations, offering a lower computational cost and higher accuracy. Yet, those approaches still suffer from a lack of generalization and extrapolation beyond the training data, which is however critical to projecting climate change or unobserved regimes of turbulence. Here we show that a multi-fidelity approach, which integrates datasets of different accuracy and abundance, can provide the best of both worlds: the capacity to extrapolate leveraging the physically-based parameterization and a higher accuracy using the machine-learning-based parameterizations. In an application to climate modeling, the multi-fidelity framework yields more accurate climate projections without requiring major increase in computational resources. Our multi-fidelity randomized prior networks (MF-RPNs) combine physical parameterization data as low-fidelity and storm-resolving historical run's data as high-fidelity. To extrapolate beyond the training data, the MF-RPNs are tested on high-fidelity warming scenarios, +4K, data. We show the MF-RPN's capacity to return much more skillful predictions compared to either low- or high-fidelity (historical data) simulations trained only on one regime while providing trustworthy uncertainty quantification across a wide range of scenarios. Our approach paves the way for the use of machine-learning based methods that can optimally leverage historical observations or high-fidelity simulations and extrapolate to unseen regimes such as climate change.

Diffusion model-based inverse problem solvers have demonstrated state-of-the-art performance in cases where the forward operator is known (i.e. non-blind). However, the applicability of the method to blind inverse problems has yet to be explored. In this work, we show that we can indeed solve a family of blind inverse problems by constructing another diffusion prior for the forward operator. Specifically, parallel reverse diffusion guided by gradients from the intermediate stages enables joint optimization of both the forward operator parameters as well as the image, such that both are jointly estimated at the end of the parallel reverse diffusion procedure. We show the efficacy of our method on two representative tasks -- blind deblurring, and imaging through turbulence -- and show that our method yields state-of-the-art performance, while also being flexible to be applicable to general blind inverse problems when we know the functional forms.

The objective for establishing dense correspondence between paired images consists of two terms: a data term and a prior term. While conventional techniques focused on defining hand-designed prior terms, which are difficult to formulate, recent approaches have focused on learning the data term with deep neural networks without explicitly modeling the prior, assuming that the model itself has the capacity to learn an optimal prior from a large-scale dataset. The performance improvement was obvious, however, they often fail to address inherent ambiguities of matching, such as textureless regions, repetitive patterns, and large displacements. To address this, we propose DiffMatch, a novel conditional diffusion-based framework designed to explicitly model both the data and prior terms. Unlike previous approaches, this is accomplished by leveraging a conditional denoising diffusion model. DiffMatch consists of two main components: conditional denoising diffusion module and cost injection module. We stabilize the training process and reduce memory usage with a stage-wise training strategy. Furthermore, to boost performance, we introduce an inference technique that finds a better path to the accurate matching field. Our experimental results demonstrate significant performance improvements of our method over existing approaches, and the ablation studies validate our design choices along with the effectiveness of each component. Project page is available at https://ku-cvlab.github.io/DiffMatch/.

While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner, e.g. for composing multiple pretrained models. Existing classifier-free guidance methods use a simple heuristic to mix conditional and unconditional scores to approximately sample from conditional distributions. However, such methods do not approximate the intermediate distributions, necessitating additional 'corrector' steps. In this work, we provide an efficient and principled method for sampling from a sequence of annealed, geometric-averaged, or product distributions derived from pretrained score-based models. We derive a weighted simulation scheme which we call Feynman-Kac Correctors (FKCs) based on the celebrated Feynman-Kac formula by carefully accounting for terms in the appropriate partial differential equations (PDEs). To simulate these PDEs, we propose Sequential Monte Carlo (SMC) resampling algorithms that leverage inference-time scaling to improve sampling quality. We empirically demonstrate the utility of our methods by proposing amortized sampling via inference-time temperature annealing, improving multi-objective molecule generation using pretrained models, and improving classifier-free guidance for text-to-image generation. Our code is available at https://github.com/martaskrt/fkc-diffusion.

We introduce the Glauber Generative Model (GGM), a new class of discrete diffusion models, to obtain new samples from a distribution given samples from a discrete space. GGM deploys a discrete Markov chain called the heat bath dynamics (or the Glauber dynamics) to denoise a sequence of noisy tokens to a sample from a joint distribution of discrete tokens. Our novel conceptual framework provides an exact reduction of the task of learning the denoising Markov chain to solving a class of binary classification tasks. More specifically, the model learns to classify a given token in a noisy sequence as signal or noise. In contrast, prior works on discrete diffusion models either solve regression problems to learn importance ratios, or minimize loss functions given by variational approximations. We apply GGM to language modeling and image generation, where images are discretized using image tokenizers like VQGANs. We show that it outperforms existing discrete diffusion models in language generation, and demonstrates strong performance for image generation without using dataset-specific image tokenizers. We also show that our model is capable of performing well in zero-shot control settings like text and image infilling.

An established way to improve the transferability of black-box evasion attacks is to craft the adversarial examples on an ensemble-based surrogate to increase diversity. We argue that transferability is fundamentally related to uncertainty. Based on a state-of-the-art Bayesian Deep Learning technique, we propose a new method to efficiently build a surrogate by sampling approximately from the posterior distribution of neural network weights, which represents the belief about the value of each parameter. Our extensive experiments on ImageNet, CIFAR-10 and MNIST show that our approach improves the success rates of four state-of-the-art attacks significantly (up to 83.2 percentage points), in both intra-architecture and inter-architecture transferability. On ImageNet, our approach can reach 94% of success rate while reducing training computations from 11.6 to 2.4 exaflops, compared to an ensemble of independently trained DNNs. Our vanilla surrogate achieves 87.5% of the time higher transferability than three test-time techniques designed for this purpose. Our work demonstrates that the way to train a surrogate has been overlooked, although it is an important element of transfer-based attacks. We are, therefore, the first to review the effectiveness of several training methods in increasing transferability. We provide new directions to better understand the transferability phenomenon and offer a simple but strong baseline for future work.

Epistemic Uncertainty is a measure of the lack of knowledge of a learner which diminishes with more evidence. While existing work focuses on using the variance of the Bayesian posterior due to parameter uncertainty as a measure of epistemic uncertainty, we argue that this does not capture the part of lack of knowledge induced by model misspecification. We discuss how the excess risk, which is the gap between the generalization error of a predictor and the Bayes predictor, is a sound measure of epistemic uncertainty which captures the effect of model misspecification. We thus propose a principled framework for directly estimating the excess risk by learning a secondary predictor for the generalization error and subtracting an estimate of aleatoric uncertainty, i.e., intrinsic unpredictability. We discuss the merits of this novel measure of epistemic uncertainty, and highlight how it differs from variance-based measures of epistemic uncertainty and addresses its major pitfall. Our framework, Direct Epistemic Uncertainty Prediction (DEUP) is particularly interesting in interactive learning environments, where the learner is allowed to acquire novel examples in each round. Through a wide set of experiments, we illustrate how existing methods in sequential model optimization can be improved with epistemic uncertainty estimates from DEUP, and how DEUP can be used to drive exploration in reinforcement learning. We also evaluate the quality of uncertainty estimates from DEUP for probabilistic image classification and predicting synergies of drug combinations.

We study preferential Bayesian optimization (BO) where reliable feedback is limited to pairwise comparison called duels. An important challenge in preferential BO, which uses the preferential Gaussian process (GP) model to represent flexible preference structure, is that the posterior distribution is a computationally intractable skew GP. The most widely used approach for preferential BO is Gaussian approximation, which ignores the skewness of the true posterior. Alternatively, Markov chain Monte Carlo (MCMC) based preferential BO is also proposed. In this work, we first verify the accuracy of Gaussian approximation, from which we reveal the critical problem that the predictive probability of duels can be inaccurate. This observation motivates us to improve the MCMC-based estimation for skew GP, for which we show the practical efficiency of Gibbs sampling and derive the low variance MC estimator. However, the computational time of MCMC can still be a bottleneck in practice. Towards building a more practical preferential BO, we develop a new method that achieves both high computational efficiency and low sample complexity, and then demonstrate its effectiveness through extensive numerical experiments.

As deep neural networks become adopted in high-stakes domains, it is crucial to be able to identify when inference inputs are Out-of-Distribution (OOD) so that users can be alerted of likely drops in performance and calibration despite high confidence. Among many others, existing methods use the following two scores to do so without training on any apriori OOD examples: a learned temperature and an energy score. In this paper we introduce Ablated Learned Temperature Energy (or "AbeT" for short), a method which combines these prior methods in novel ways with effective modifications. Due to these contributions, AbeT lowers the False Positive Rate at 95% True Positive Rate (FPR@95) by 35.39% in classification (averaged across all ID and OOD datasets measured) compared to state of the art without training networks in multiple stages or requiring hyperparameters or test-time backward passes. We additionally provide empirical insights as to how our model learns to distinguish between In-Distribution (ID) and OOD samples while only being explicitly trained on ID samples via exposure to misclassified ID examples at training time. Lastly, we show the efficacy of our method in identifying predicted bounding boxes and pixels corresponding to OOD objects in object detection and semantic segmentation, respectively - with an AUROC increase of 5.15% in object detection and both a decrease in FPR@95 of 41.48% and an increase in AUPRC of 34.20% on average in semantic segmentation compared to previous state of the art.

Bayesian optimisation is a popular, surrogate model-based approach for optimising expensive black-box functions. Given a surrogate model, the next location to expensively evaluate is chosen via maximisation of a cheap-to-query acquisition function. We present an epsilon-greedy procedure for Bayesian optimisation in batch settings in which the black-box function can be evaluated multiple times in parallel. Our epsilon-shotgun algorithm leverages the model's prediction, uncertainty, and the approximated rate of change of the landscape to determine the spread of batch solutions to be distributed around a putative location. The initial target location is selected either in an exploitative fashion on the mean prediction, or -- with probability epsilon -- from elsewhere in the design space. This results in locations that are more densely sampled in regions where the function is changing rapidly and in locations predicted to be good (i.e close to predicted optima), with more scattered samples in regions where the function is flatter and/or of poorer quality. We empirically evaluate the epsilon-shotgun methods on a range of synthetic functions and two real-world problems, finding that they perform at least as well as state-of-the-art batch methods and in many cases exceed their performance.

With the increasing computational costs associated with deep learning, automated hyperparameter optimization methods, strongly relying on black-box Bayesian optimization (BO), face limitations. Freeze-thaw BO offers a promising grey-box alternative, strategically allocating scarce resources incrementally to different configurations. However, the frequent surrogate model updates inherent to this approach pose challenges for existing methods, requiring retraining or fine-tuning their neural network surrogates online, introducing overhead, instability, and hyper-hyperparameters. In this work, we propose FT-PFN, a novel surrogate for Freeze-thaw style BO. FT-PFN is a prior-data fitted network (PFN) that leverages the transformers' in-context learning ability to efficiently and reliably do Bayesian learning curve extrapolation in a single forward pass. Our empirical analysis across three benchmark suites shows that the predictions made by FT-PFN are more accurate and 10-100 times faster than those of the deep Gaussian process and deep ensemble surrogates used in previous work. Furthermore, we show that, when combined with our novel acquisition mechanism (MFPI-random), the resulting in-context freeze-thaw BO method (ifBO), yields new state-of-the-art performance in the same three families of deep learning HPO benchmarks considered in prior work.

In standard large vision-language models (LVLMs) pre-training, the model typically maximizes the joint probability of the caption conditioned on the image via next-token prediction (NTP); however, since only a small subset of caption tokens directly relates to the visual content, this naive NTP unintentionally fits the model to noise and increases the risk of hallucination. We present PRIOR, a simple vision-language pre-training approach that addresses this issue by prioritizing image-related tokens through differential weighting in the NTP loss, drawing from the importance sampling framework. PRIOR introduces a reference model-a text-only large language model (LLM) trained on the captions without image inputs, to weight each token based on its probability for LVLMs training. Intuitively, tokens that are directly related to the visual inputs are harder to predict without the image and thus receive lower probabilities from the text-only reference LLM. During training, we implement a token-specific re-weighting term based on the importance scores to adjust each token's loss. We implement PRIOR in two distinct settings: LVLMs with visual encoders and LVLMs without visual encoders. We observe 19% and 8% average relative improvement, respectively, on several vision-language benchmarks compared to NTP. In addition, PRIOR exhibits superior scaling properties, as demonstrated by significantly higher scaling coefficients, indicating greater potential for performance gains compared to NTP given increasing compute and data.

We study the problem of posterior sampling using pretrained discrete diffusion foundation models, aiming to recover images from noisy measurements without retraining task-specific models. While diffusion models have achieved remarkable success in generative modeling, most advances rely on continuous Gaussian diffusion. In contrast, discrete diffusion offers a unified framework for jointly modeling categorical data such as text and images. Beyond unification, discrete diffusion provides faster inference, finer control, and principled training-free Bayesian inference, making it particularly well-suited for posterior sampling. However, existing approaches to discrete diffusion posterior sampling face severe challenges: derivative-free guidance yields sparse signals, continuous relaxations limit applicability, and split Gibbs samplers suffer from the curse of dimensionality. To overcome these limitations, we introduce Anchored Posterior Sampling (APS) for masked diffusion foundation models, built on two key innovations -- quantized expectation for gradient-like guidance in discrete embedding space, and anchored remasking for adaptive decoding. Our approach achieves state-of-the-art performance among discrete diffusion samplers across linear and nonlinear inverse problems on the standard benchmarks. We further demonstrate the benefits of our approach in training-free stylization and text-guided editing.

Recent advances in diffusion and flow-based generative models have demonstrated remarkable success in image restoration tasks, achieving superior perceptual quality compared to traditional deep learning approaches. However, these methods either require numerous sampling steps to generate high-quality images, resulting in significant computational overhead, or rely on model distillation, which usually imposes a fixed fidelity-realism trade-off and thus lacks flexibility. In this paper, we introduce OFTSR, a novel flow-based framework for one-step image super-resolution that can produce outputs with tunable levels of fidelity and realism. Our approach first trains a conditional flow-based super-resolution model to serve as a teacher model. We then distill this teacher model by applying a specialized constraint. Specifically, we force the predictions from our one-step student model for same input to lie on the same sampling ODE trajectory of the teacher model. This alignment ensures that the student model's single-step predictions from initial states match the teacher's predictions from a closer intermediate state. Through extensive experiments on challenging datasets including FFHQ (256times256), DIV2K, and ImageNet (256times256), we demonstrate that OFTSR achieves state-of-the-art performance for one-step image super-resolution, while having the ability to flexibly tune the fidelity-realism trade-off. Code and pre-trained models are available at https://github.com/yuanzhi-zhu/OFTSR and https://huggingface.co/Yuanzhi/OFTSR, respectively.

Efficient text-to-image generation remains a challenging task due to the high computational costs associated with the multi-step sampling in diffusion models. Although distillation of pre-trained diffusion models has been successful in reducing sampling steps, low-step image generation often falls short in terms of quality. In this study, we propose a novel sampling design to achieve high-quality one-step image generation aligning with human preferences, particularly focusing on exploring the impact of the prior noise distribution. Our approach, Prompt Adaptive Human Preference Inversion (PAHI), optimizes the noise distributions for each prompt based on human preferences without the need for fine-tuning diffusion models. Our experiments showcase that the tailored noise distributions significantly improve image quality with only a marginal increase in computational cost. Our findings underscore the importance of noise optimization and pave the way for efficient and high-quality text-to-image synthesis.

Biophysical modeling, particularly involving partial differential equations (PDEs), offers significant potential for tailoring disease treatment protocols to individual patients. However, the inverse problem-solving aspect of these models presents a substantial challenge, either due to the high computational requirements of model-based approaches or the limited robustness of deep learning (DL) methods. We propose a novel framework that leverages the unique strengths of both approaches in a synergistic manner. Our method incorporates a DL ensemble for initial parameter estimation, facilitating efficient downstream evolutionary sampling initialized with this DL-based prior. We showcase the effectiveness of integrating a rapid deep-learning algorithm with a high-precision evolution strategy in estimating brain tumor cell concentrations from magnetic resonance images. The DL-Prior plays a pivotal role, significantly constraining the effective sampling-parameter space. This reduction results in a fivefold convergence acceleration and a Dice-score of 95%

Anomalies are rare and anomaly detection is often therefore framed as One-Class Classification (OCC), i.e. trained solely on normalcy. Leading OCC techniques constrain the latent representations of normal motions to limited volumes and detect as abnormal anything outside, which accounts satisfactorily for the openset'ness of anomalies. But normalcy shares the same openset'ness property since humans can perform the same action in several ways, which the leading techniques neglect. We propose a novel generative model for video anomaly detection (VAD), which assumes that both normality and abnormality are multimodal. We consider skeletal representations and leverage state-of-the-art diffusion probabilistic models to generate multimodal future human poses. We contribute a novel conditioning on the past motion of people and exploit the improved mode coverage capabilities of diffusion processes to generate different-but-plausible future motions. Upon the statistical aggregation of future modes, an anomaly is detected when the generated set of motions is not pertinent to the actual future. We validate our model on 4 established benchmarks: UBnormal, HR-UBnormal, HR-STC, and HR-Avenue, with extensive experiments surpassing state-of-the-art results.

Temperature scaling is a popular technique for tuning the sharpness of a model distribution. It is used extensively for sampling likely generations and calibrating model uncertainty, and even features as a controllable parameter to many large language models in deployment. However, autoregressive models rely on myopic temperature scaling that greedily optimizes the next token. To address this, we propose Long Horizon Temperature Scaling (LHTS), a novel approach for sampling from temperature-scaled joint distributions. LHTS is compatible with all likelihood-based models, and optimizes for the long-horizon likelihood of samples. We derive a temperature-dependent LHTS objective, and show that fine-tuning a model on a range of temperatures produces a single model capable of generation with a controllable long-horizon temperature parameter. We experiment with LHTS on image diffusion models and character/language autoregressive models, demonstrating advantages over myopic temperature scaling in likelihood and sample quality, and showing improvements in accuracy on a multiple choice analogy task by 10%.

Diffusion Probabilistic Models (DPM) have shown remarkable efficacy in the synthesis of high-quality images. However, their inference process characteristically requires numerous, potentially hundreds, of iterative steps, which could exaggerate the problem of exposure bias due to the training and inference discrepancy. Previous work has attempted to mitigate this issue by perturbing inputs during training, which consequently mandates the retraining of the DPM. In this work, we conduct a systematic study of exposure bias in DPM and, intriguingly, we find that the exposure bias could be alleviated with a novel sampling method that we propose, without retraining the model. We empirically and theoretically show that, during inference, for each backward time step t and corresponding state x_t, there might exist another time step t_s which exhibits superior coupling with x_t. Based on this finding, we introduce a sampling method named Time-Shift Sampler. Our framework can be seamlessly integrated to existing sampling algorithms, such as DDPM, DDIM and other high-order solvers, inducing merely minimal additional computations. Experimental results show our method brings significant and consistent improvements in FID scores on different datasets and sampling methods. For example, integrating Time-Shift Sampler to F-PNDM yields a FID=3.88, achieving 44.49\% improvements as compared to F-PNDM, on CIFAR-10 with 10 sampling steps, which is more performant than the vanilla DDIM with 100 sampling steps. Our code is available at https://github.com/Mingxiao-Li/TS-DPM.

A fundamental problem in learning robust and expressive visual representations lies in efficiently estimating the spatial relationships of visual semantics throughout the entire image. In this study, we propose vHeat, a novel vision backbone model that simultaneously achieves both high computational efficiency and global receptive field. The essential idea, inspired by the physical principle of heat conduction, is to conceptualize image patches as heat sources and model the calculation of their correlations as the diffusion of thermal energy. This mechanism is incorporated into deep models through the newly proposed module, the Heat Conduction Operator (HCO), which is physically plausible and can be efficiently implemented using DCT and IDCT operations with a complexity of O(N^{1.5}). Extensive experiments demonstrate that vHeat surpasses Vision Transformers (ViTs) across various vision tasks, while also providing higher inference speeds, reduced FLOPs, and lower GPU memory usage for high-resolution images. The code will be released at https://github.com/MzeroMiko/vHeat.

We study the problem of approximate sampling from non-log-concave distributions, e.g., Gaussian mixtures, which is often challenging even in low dimensions due to their multimodality. We focus on performing this task via Markov chain Monte Carlo (MCMC) methods derived from discretizations of the overdamped Langevin diffusions, which are commonly known as Langevin Monte Carlo algorithms. Furthermore, we are also interested in two nonsmooth cases for which a large class of proximal MCMC methods have been developed: (i) a nonsmooth prior is considered with a Gaussian mixture likelihood; (ii) a Laplacian mixture distribution. Such nonsmooth and non-log-concave sampling tasks arise from a wide range of applications to Bayesian inference and imaging inverse problems such as image deconvolution. We perform numerical simulations to compare the performance of most commonly used Langevin Monte Carlo algorithms.

This paper introduces Bayesian Flow Networks (BFNs), a new class of generative model in which the parameters of a set of independent distributions are modified with Bayesian inference in the light of noisy data samples, then passed as input to a neural network that outputs a second, interdependent distribution. Starting from a simple prior and iteratively updating the two distributions yields a generative procedure similar to the reverse process of diffusion models; however it is conceptually simpler in that no forward process is required. Discrete and continuous-time loss functions are derived for continuous, discretised and discrete data, along with sample generation procedures. Notably, the network inputs for discrete data lie on the probability simplex, and are therefore natively differentiable, paving the way for gradient-based sample guidance and few-step generation in discrete domains such as language modelling. The loss function directly optimises data compression and places no restrictions on the network architecture. In our experiments BFNs achieve competitive log-likelihoods for image modelling on dynamically binarized MNIST and CIFAR-10, and outperform all known discrete diffusion models on the text8 character-level language modelling task.

In this paper, we aim to optimize a contrastive loss with individualized temperatures in a principled and systematic manner for self-supervised learning. The common practice of using a global temperature parameter tau ignores the fact that ``not all semantics are created equal", meaning that different anchor data may have different numbers of samples with similar semantics, especially when data exhibits long-tails. First, we propose a new robust contrastive loss inspired by distributionally robust optimization (DRO), providing us an intuition about the effect of tau and a mechanism for automatic temperature individualization. Then, we propose an efficient stochastic algorithm for optimizing the robust contrastive loss with a provable convergence guarantee without using large mini-batch sizes. Theoretical and experimental results show that our algorithm automatically learns a suitable tau for each sample. Specifically, samples with frequent semantics use large temperatures to keep local semantic structures, while samples with rare semantics use small temperatures to induce more separable features. Our method not only outperforms prior strong baselines (e.g., SimCLR, CLIP) on unimodal and bimodal datasets with larger improvements on imbalanced data but also is less sensitive to hyper-parameters. To our best knowledge, this is the first methodical approach to optimizing a contrastive loss with individualized temperatures.

Video prediction is a challenging task. The quality of video frames from current state-of-the-art (SOTA) generative models tends to be poor and generalization beyond the training data is difficult. Furthermore, existing prediction frameworks are typically not capable of simultaneously handling other video-related tasks such as unconditional generation or interpolation. In this work, we devise a general-purpose framework called Masked Conditional Video Diffusion (MCVD) for all of these video synthesis tasks using a probabilistic conditional score-based denoising diffusion model, conditioned on past and/or future frames. We train the model in a manner where we randomly and independently mask all the past frames or all the future frames. This novel but straightforward setup allows us to train a single model that is capable of executing a broad range of video tasks, specifically: future/past prediction -- when only future/past frames are masked; unconditional generation -- when both past and future frames are masked; and interpolation -- when neither past nor future frames are masked. Our experiments show that this approach can generate high-quality frames for diverse types of videos. Our MCVD models are built from simple non-recurrent 2D-convolutional architectures, conditioning on blocks of frames and generating blocks of frames. We generate videos of arbitrary lengths autoregressively in a block-wise manner. Our approach yields SOTA results across standard video prediction and interpolation benchmarks, with computation times for training models measured in 1-12 days using le 4 GPUs. Project page: https://mask-cond-video-diffusion.github.io ; Code : https://github.com/voletiv/mcvd-pytorch

We present InterHandGen, a novel framework that learns the generative prior of two-hand interaction. Sampling from our model yields plausible and diverse two-hand shapes in close interaction with or without an object. Our prior can be incorporated into any optimization or learning methods to reduce ambiguity in an ill-posed setup. Our key observation is that directly modeling the joint distribution of multiple instances imposes high learning complexity due to its combinatorial nature. Thus, we propose to decompose the modeling of joint distribution into the modeling of factored unconditional and conditional single instance distribution. In particular, we introduce a diffusion model that learns the single-hand distribution unconditional and conditional to another hand via conditioning dropout. For sampling, we combine anti-penetration and classifier-free guidance to enable plausible generation. Furthermore, we establish the rigorous evaluation protocol of two-hand synthesis, where our method significantly outperforms baseline generative models in terms of plausibility and diversity. We also demonstrate that our diffusion prior can boost the performance of two-hand reconstruction from monocular in-the-wild images, achieving new state-of-the-art accuracy.

Autoencoders and their variants are among the most widely used models in representation learning and generative modeling. However, autoencoder-based models usually assume that the learned representations are i.i.d. and fail to capture the correlations between the data samples. To address this issue, we propose a novel Sparse Gaussian Process Bayesian Autoencoder (SGPBAE) model in which we impose fully Bayesian sparse Gaussian Process priors on the latent space of a Bayesian Autoencoder. We perform posterior estimation for this model via stochastic gradient Hamiltonian Monte Carlo. We evaluate our approach qualitatively and quantitatively on a wide range of representation learning and generative modeling tasks and show that our approach consistently outperforms multiple alternatives relying on Variational Autoencoders.

Recently, partial Bayesian neural networks (pBNNs), which only consider a subset of the parameters to be stochastic, were shown to perform competitively with full Bayesian neural networks. However, pBNNs are often multi-modal in the latent-variable space and thus challenging to approximate with parametric models. To address this problem, we propose an efficient sampling-based training strategy, wherein the training of a pBNN is formulated as simulating a Feynman--Kac model. We then describe variations of sequential Monte Carlo samplers that allow us to simultaneously estimate the parameters and the latent posterior distribution of this model at a tractable computational cost. We show on various synthetic and real-world datasets that our proposed training scheme outperforms the state of the art in terms of predictive performance.

Diffusion-based voice conversion (VC) techniques such as VoiceGrad have attracted interest because of their high VC performance in terms of speech quality and speaker similarity. However, a notable limitation is the slow inference caused by the multi-step reverse diffusion. Therefore, we propose FastVoiceGrad, a novel one-step diffusion-based VC that reduces the number of iterations from dozens to one while inheriting the high VC performance of the multi-step diffusion-based VC. We obtain the model using adversarial conditional diffusion distillation (ACDD), leveraging the ability of generative adversarial networks and diffusion models while reconsidering the initial states in sampling. Evaluations of one-shot any-to-any VC demonstrate that FastVoiceGrad achieves VC performance superior to or comparable to that of previous multi-step diffusion-based VC while enhancing the inference speed. Audio samples are available at https://www.kecl.ntt.co.jp/people/kaneko.takuhiro/projects/fastvoicegrad/.

3D content creation from a single image is a long-standing yet highly desirable task. Recent advances introduce 2D diffusion priors, yielding reasonable results. However, existing methods are not hyper-realistic enough for post-generation usage, as users cannot view, render and edit the resulting 3D content from a full range. To address these challenges, we introduce HyperDreamer with several key designs and appealing properties: 1) Viewable: 360 degree mesh modeling with high-resolution textures enables the creation of visually compelling 3D models from a full range of observation points. 2) Renderable: Fine-grained semantic segmentation and data-driven priors are incorporated as guidance to learn reasonable albedo, roughness, and specular properties of the materials, enabling semantic-aware arbitrary material estimation. 3) Editable: For a generated model or their own data, users can interactively select any region via a few clicks and efficiently edit the texture with text-based guidance. Extensive experiments demonstrate the effectiveness of HyperDreamer in modeling region-aware materials with high-resolution textures and enabling user-friendly editing. We believe that HyperDreamer holds promise for advancing 3D content creation and finding applications in various domains.

Bayesian persuasion studies how an informed sender should influence beliefs of rational receivers who take decisions through Bayesian updating of a common prior. We focus on the online Bayesian persuasion framework, in which the sender repeatedly faces one or more receivers with unknown and adversarially selected types. First, we show how to obtain a tight tilde O(T^{1/2}) regret bound in the case in which the sender faces a single receiver and has partial feedback, improving over the best previously known bound of tilde O(T^{4/5}). Then, we provide the first no-regret guarantees for the multi-receiver setting under partial feedback. Finally, we show how to design no-regret algorithms with polynomial per-iteration running time by exploiting type reporting, thereby circumventing known intractability results on online Bayesian persuasion. We provide efficient algorithms guaranteeing a O(T^{1/2}) regret upper bound both in the single- and multi-receiver scenario when type reporting is allowed.