arXiv subjects

Arnaud Doucet

Publications and source records attributed to Arnaud Doucet.

At least 37 records · Page 2Linked to original sources

arXiv2025

Learn to Guide Your Diffusion Model

Classifier-free guidance (CFG) is a widely used technique for improving the perceptual quality of samples from conditional diffusion models. It operates by linearly combining conditional and unconditional score estimates using a guidance weight $ω$. While a large, static weight can markedly improve visual results, this often comes at the cost of poorer distributional alignment. In order to better approximate the target conditional distribution, we instead learn guidance weights $ω_{c,(s,t)}$, which are continuous functions of the conditioning $c$, the time $t$ from which we denoise, and the time $s$ towards which we denoise. We achieve this by minimizing the distributional mismatch between noised samples from the true conditional distribution and samples from the guided diffusion process. We extend our framework to reward guided sampling, enabling the model to target distributions tilted by a reward function $R(x_0,c)$, defined on clean data and a conditioning $c$. We demonstrate the effectiveness of our methodology on low-dimensional toy examples and high-dimensional image settings, where we observe improvements in Fréchet inception distance (FID) for image generation. In text-to-image applications, we observe that employing a reward function given by the CLIP score leads to guidance weights that improve image-prompt alignment.

cs.LG↗

arXiv2025

Source Separation by Flow Matching

We consider the problem of single-channel audio source separation with the goal of reconstructing $K$ sources from their mixture. We address this ill-posed problem with FLOSS (FLOw matching for Source Separation), a constrained generation method based on flow matching, ensuring strict mixture consistency. Flow matching is a general methodology that, when given samples from two probability distributions defined on the same space, learns an ordinary differential equation to output a sample from one of the distributions when provided with a sample from the other. In our context, we have access to samples from the joint distribution of $K$ sources and so the corresponding samples from the lower-dimensional distribution of their mixture. To apply flow matching, we augment these mixture samples with artificial noise components to match the dimensionality of the $K$ source distribution. Additionally, as any permutation of the sources yields the same mixture, we adopt an equivariant formulation of flow matching which relies on a neural network architecture that is equivariant by design. We demonstrate the performance of the method for the separation of overlapping speech.

cs.SD↗

arXiv2025

Distributional Diffusion Models with Scoring Rules

Diffusion models generate high-quality synthetic data. They operate by defining a continuous-time forward process which gradually adds Gaussian noise to data until fully corrupted. The corresponding reverse process progressively "denoises" a Gaussian sample into a sample from the data distribution. However, generating high-quality outputs requires many discretization steps to obtain a faithful approximation of the reverse process. This is expensive and has motivated the development of many acceleration methods. We propose to accomplish sample generation by learning the posterior {\em distribution} of clean data samples given their noisy versions, instead of only the mean of this distribution. This allows us to sample from the probability transitions of the reverse process on a coarse time scale, significantly accelerating inference with minimal degradation of the quality of the output. This is accomplished by replacing the standard regression loss used to estimate conditional means with a scoring rule. We validate our method on image and robot trajectory generation, where we consistently outperform standard diffusion models at few discretization steps.

cs.LG↗

arXiv2025

Accelerated Diffusion Models via Speculative Sampling

Speculative sampling is a popular technique for accelerating inference in Large Language Models by generating candidate tokens using a fast draft model and accepting or rejecting them based on the target model's distribution. While speculative sampling was previously limited to discrete sequences, we extend it to diffusion models, which generate samples via continuous, vector-valued Markov chains. In this context, the target model is a high-quality but computationally expensive diffusion model. We propose various drafting strategies, including a simple and effective approach that does not require training a draft model and is applicable out of the box to any diffusion model. Our experiments demonstrate significant generation speedup on various diffusion models, halving the number of function evaluations, while generating exact samples from the target model.

cs.LG↗

arXiv2025

Implicit Regularisation in Diffusion Models: An Algorithm-Dependent Generalisation Analysis

The success of denoising diffusion models raises important questions regarding their generalisation behaviour, particularly in high-dimensional settings. Notably, it has been shown that when training and sampling are performed perfectly, these models memorise training data -- implying that some form of regularisation is essential for generalisation. Existing theoretical analyses primarily rely on algorithm-independent techniques such as uniform convergence, heavily utilising model structure to obtain generalisation bounds. In this work, we instead leverage the algorithmic aspects that promote generalisation in diffusion models, developing a general theory of algorithm-dependent generalisation for this setting. Borrowing from the framework of algorithmic stability, we introduce the notion of score stability, which quantifies the sensitivity of score-matching algorithms to dataset perturbations. We derive generalisation bounds in terms of score stability, and apply our framework to several fundamental learning settings, identifying sources of regularisation. In particular, we consider denoising score matching with early stopping (denoising regularisation), sampler-wide coarse discretisation (sampler regularisation) and optimising with SGD (optimisation regularisation). By grounding our analysis in algorithmic properties rather than model structure, we identify multiple sources of implicit regularisation unique to diffusion models that have so far been overlooked in the literature.

stat.ML↗

arXiv2025

Simulating Diffusion Bridges with Score Matching

We consider the problem of simulating diffusion bridges, which are diffusion processes that are conditioned to initialize and terminate at two given states. The simulation of diffusion bridges has applications in diverse scientific fields and plays a crucial role in the statistical inference of discretely-observed diffusions. This is known to be a challenging problem that has received much attention in the last two decades. This article contributes to this rich body of literature by presenting a new avenue to obtain diffusion bridge approximations. Our approach is based on a backward time representation of a diffusion bridge, which may be simulated if one can time-reverse the unconditioned diffusion. We introduce a variational formulation to learn this time-reversal with function approximation and rely on a score matching method to circumvent intractability. Another iteration of our proposed methodology approximates the Doob's $h$-transform defining the forward time representation of a diffusion bridge. We discuss algorithmic considerations and extensions, and present numerical results on an Ornstein--Uhlenbeck process, a model from financial econometrics for interest rates, and a model from genetics for cell differentiation and development to illustrate the effectiveness of our approach.

stat.CO↗

arXiv2025

Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts

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.

cs.LG↗

arXiv2025

Evaluating AI systems under uncertain ground truth: a case study in dermatology

For safety, medical AI systems undergo thorough evaluations before deployment, validating their predictions against a ground truth which is assumed to be fixed and certain. However, this ground truth is often curated in the form of differential diagnoses. While a single differential diagnosis reflects the uncertainty in one expert assessment, multiple experts introduce another layer of uncertainty through disagreement. Both forms of uncertainty are ignored in standard evaluation which aggregates these differential diagnoses to a single label. In this paper, we show that ignoring uncertainty leads to overly optimistic estimates of model performance, therefore underestimating risk associated with particular diagnostic decisions. To this end, we propose a statistical aggregation approach, where we infer a distribution on probabilities of underlying medical condition candidates themselves, based on observed annotations. This formulation naturally accounts for the potential disagreements between different experts, as well as uncertainty stemming from individual differential diagnoses, capturing the entire ground truth uncertainty. Our approach boils down to generating multiple samples of medical condition probabilities, then evaluating and averaging performance metrics based on these sampled probabilities. In skin condition classification, we find that a large portion of the dataset exhibits significant ground truth uncertainty and standard evaluation severely over-estimates performance without providing uncertainty estimates. In contrast, our framework provides uncertainty estimates on common metrics of interest such as top-k accuracy and average overlap, showing that performance can change multiple percentage points. We conclude that, while assuming a crisp ground truth can be acceptable for many AI applications, a more nuanced evaluation protocol should be utilized in medical diagnosis.

cs.LG↗

arXiv2025

An energy-based model approach to rare event probability estimation

The estimation of rare event probabilities plays a pivotal role in diverse fields. Our aim is to determine the probability of a hazard or system failure occurring when a quantity of interest exceeds a critical value. In our approach, the distribution of the quantity of interest is represented by an energy density, characterized by a free energy function. To efficiently estimate the free energy, a bias potential is introduced. Using concepts from energy-based models (EBM), this bias potential is optimized such that the corresponding probability density function approximates a pre-defined distribution targeting the failure region of interest. Given the optimal bias potential, the free energy function and the rare event probability of interest can be determined. The approach is applicable not just in traditional rare event settings where the variable upon which the quantity of interest relies has a known distribution, but also in inversion settings where the variable follows a posterior distribution. By combining the EBM approach with a Stein discrepancy-based stopping criterion, we aim for a balanced accuracy-efficiency trade-off. Furthermore, we explore both parametric and non-parametric approaches for the bias potential, with the latter eliminating the need for choosing a particular parameterization, but depending strongly on the accuracy of the kernel density estimate used in the optimization process. Through three illustrative test cases encompassing both traditional and inversion settings, we show that the proposed EBM approach, when properly configured, (i) allows stable and efficient estimation of rare event probabilities and (ii) compares favorably against subset sampling approaches.

stat.ME↗

arXiv2025

Implicit Diffusion: Efficient Optimization through Stochastic Sampling

We present a new algorithm to optimize distributions defined implicitly by parameterized stochastic diffusions. Doing so allows us to modify the outcome distribution of sampling processes by optimizing over their parameters. We introduce a general framework for first-order optimization of these processes, that performs jointly, in a single loop, optimization and sampling steps. This approach is inspired by recent advances in bilevel optimization and automatic implicit differentiation, leveraging the point of view of sampling as optimization over the space of probability distributions. We provide theoretical guarantees on the performance of our method, as well as experimental results demonstrating its effectiveness. We apply it to training energy-based models and finetuning denoising diffusions.

cs.LG↗

arXiv2025

Generalisation under gradient descent via deterministic PAC-Bayes

We establish disintegrated PAC-Bayesian generalisation bounds for models trained with gradient descent methods or continuous gradient flows. Contrary to standard practice in the PAC-Bayesian setting, our result applies to optimisation algorithms that are deterministic, without requiring any de-randomisation step. Our bounds are fully computable, depending on the density of the initial distribution and the Hessian of the training objective over the trajectory. We show that our framework can be applied to a variety of iterative optimisation algorithms, including stochastic gradient descent (SGD), momentum-based schemes, and damped Hamiltonian dynamics.

stat.ML↗

arXiv2025

Conformalized Credal Regions for Classification with Ambiguous Ground Truth

An open question in \emph{Imprecise Probabilistic Machine Learning} is how to empirically derive a credal region (i.e., a closed and convex family of probabilities on the output space) from the available data, without any prior knowledge or assumption. In classification problems, credal regions are a tool that is able to provide provable guarantees under realistic assumptions by characterizing the uncertainty about the distribution of the labels. Building on previous work, we show that credal regions can be directly constructed using conformal methods. This allows us to provide a novel extension of classical conformal prediction to problems with ambiguous ground truth, that is, when the exact labels for given inputs are not exactly known. The resulting construction enjoys desirable practical and theoretical properties: (i) conformal coverage guarantees, (ii) smaller prediction sets (compared to classical conformal prediction regions) and (iii) disentanglement of uncertainty sources (epistemic, aleatoric). We empirically verify our findings on both synthetic and real datasets.

stat.ML↗

arXiv2025

Simplified and Generalized Masked Diffusion for Discrete Data

Masked (or absorbing) diffusion is actively explored as an alternative to autoregressive models for generative modeling of discrete data. However, existing work in this area has been hindered by unnecessarily complex model formulations and unclear relationships between different perspectives, leading to suboptimal parameterization, training objectives, and ad hoc adjustments to counteract these issues. In this work, we aim to provide a simple and general framework that unlocks the full potential of masked diffusion models. We show that the continuous-time variational objective of masked diffusion models is a simple weighted integral of cross-entropy losses. Our framework also enables training generalized masked diffusion models with state-dependent masking schedules. When evaluated by perplexity, our models trained on OpenWebText surpass prior diffusion language models at GPT-2 scale and demonstrate superior performance on 4 out of 5 zero-shot language modeling tasks. Furthermore, our models vastly outperform previous discrete diffusion models on pixel-level image modeling, achieving 2.75 (CIFAR-10) and 3.40 (ImageNet 64x64) bits per dimension that are better than autoregressive models of similar sizes. Our code is available at https://github.com/google-deepmind/md4.

cs.LG↗

arXiv2025

On the Asymptotics of Importance Weighted Variational Inference

For complex latent variable models, the likelihood function is not available in closed form. In this context, a popular method to perform parameter estimation is Importance Weighted Variational Inference. It essentially maximizes the expectation of the logarithm of an importance sampling estimate of the likelihood with respect to both the latent variable model parameters and the importance distribution parameters, the expectation being itself with respect to the importance samples. Despite its great empirical success in machine learning, a theoretical analysis of the limit properties of the resulting estimates is still lacking. We fill this gap by establishing consistency when both the Monte Carlo and the observed data sample sizes go to infinity simultaneously. We also establish asymptotic normality and efficiency under additional conditions relating the rate of growth between the Monte Carlo and the observed data samples sizes. We distinguish several regimes related to the smoothness of the importance ratio.

math.ST↗

arXiv2024

Prompting Strategies for Enabling Large Language Models to Infer Causation from Correlation

The reasoning abilities of Large Language Models (LLMs) are attracting increasing attention. In this work, we focus on causal reasoning and address the task of establishing causal relationships based on correlation information, a highly challenging problem on which several LLMs have shown poor performance. We introduce a prompting strategy for this problem that breaks the original task into fixed subquestions, with each subquestion corresponding to one step of a formal causal discovery algorithm, the PC algorithm. The proposed prompting strategy, PC-SubQ, guides the LLM to follow these algorithmic steps, by sequentially prompting it with one subquestion at a time, augmenting the next subquestion's prompt with the answer to the previous one(s). We evaluate our approach on an existing causal benchmark, Corr2Cause: our experiments indicate a performance improvement across five LLMs when comparing PC-SubQ to baseline prompting strategies. Results are robust to causal query perturbations, when modifying the variable names or paraphrasing the expressions.

cs.CL↗

arXiv2024

Score-Optimal Diffusion Schedules

Denoising diffusion models (DDMs) offer a flexible framework for sampling from high dimensional data distributions. DDMs generate a path of probability distributions interpolating between a reference Gaussian distribution and a data distribution by incrementally injecting noise into the data. To numerically simulate the sampling process, a discretisation schedule from the reference back towards clean data must be chosen. An appropriate discretisation schedule is crucial to obtain high quality samples. However, beyond hand crafted heuristics, a general method for choosing this schedule remains elusive. This paper presents a novel algorithm for adaptively selecting an optimal discretisation schedule with respect to a cost that we derive. Our cost measures the work done by the simulation procedure to transport samples from one point in the diffusion path to the next. Our method does not require hyperparameter tuning and adapts to the dynamics and geometry of the diffusion path. Our algorithm only involves the evaluation of the estimated Stein score, making it scalable to existing pre-trained models at inference time and online during training. We find that our learned schedule recovers performant schedules previously only discovered through manual search and obtains competitive FID scores on image datasets.

stat.ML↗

arXiv2024

Reduce, Reuse, Recycle: Compositional Generation with Energy-Based Diffusion Models and MCMC

Since their introduction, diffusion models have quickly become the prevailing approach to generative modeling in many domains. They can be interpreted as learning the gradients of a time-varying sequence of log-probability density functions. This interpretation has motivated classifier-based and classifier-free guidance as methods for post-hoc control of diffusion models. In this work, we build upon these ideas using the score-based interpretation of diffusion models, and explore alternative ways to condition, modify, and reuse diffusion models for tasks involving compositional generation and guidance. In particular, we investigate why certain types of composition fail using current techniques and present a number of solutions. We conclude that the sampler (not the model) is responsible for this failure and propose new samplers, inspired by MCMC, which enable successful compositional generation. Further, we propose an energy-based parameterization of diffusion models which enables the use of new compositional operators and more sophisticated, Metropolis-corrected samplers. Intriguingly we find these samplers lead to notable improvements in compositional generation across a wide set of problems such as classifier-guided ImageNet modeling and compositional text-to-image generation.

cs.LG↗

arXiv2024

Schrödinger Bridge Flow for Unpaired Data Translation

Mass transport problems arise in many areas of machine learning whereby one wants to compute a map transporting one distribution to another. Generative modeling techniques like Generative Adversarial Networks (GANs) and Denoising Diffusion Models (DDMs) have been successfully adapted to solve such transport problems, resulting in CycleGAN and Bridge Matching respectively. However, these methods do not approximate Optimal Transport (OT) maps, which are known to have desirable properties. Existing techniques approximating OT maps for high-dimensional data-rich problems, such as DDM-based Rectified Flow and Schrödinger Bridge procedures, require fully training a DDM-type model at each iteration, or use mini-batch techniques which can introduce significant errors. We propose a novel algorithm to compute the Schrödinger Bridge, a dynamic entropy-regularised version of OT, that eliminates the need to train multiple DDM-like models. This algorithm corresponds to a discretisation of a flow of path measures, which we call the Schrödinger Bridge Flow, whose only stationary point is the Schrödinger Bridge. We demonstrate the performance of our algorithm on a variety of unpaired data translation tasks.

cs.LG↗