Hyperbolic space naturally encodes hierarchical structures such as phylogenies (binary trees), where inward-bending geodesics reflect paths through least common ancestors, and the exponential growth of neighborhoods mirrors the super-exponential scaling of topologies. This scaling challenge limits the efficiency of Euclidean-based approximate Bayesian inference methods. Motivated by the geometric connections between trees and hyperbolic space, we develop novel hyperbolic extensions of two sequential search algorithms: Combinatorial and Nested Combinatorial Sequential Monte Carlo (\textsc{Csmc} and \textsc{Ncsmc}). Our approach introduces consistent and unbiased estimators, along with variational inference methods (\textsc{H-Vcsmc} and \textsc{H-Vncsmc}), which outperform their Euclidean counterparts. Empirical results demonstrate improved speed, scalability and performance in high-dimensional Bayesian phylogenetic inference tasks.

Multiple hypothesis testing (MHT) frequently arises in scientific inquiries, and concurrent testing of multiple hypotheses inflates the risk of Type-I errors or false positives, rendering MHT corrections essential. This paper addresses MHT in the context of conformal prediction, a flexible framework for predictive uncertainty quantification. Some conformal applications give rise to simultaneous testing, and positive dependencies among tests typically exist. We introduce max-rank, a novel correction that exploits these dependencies whilst efficiently controlling the family-wise error rate. Inspired by existing permutation-based corrections, max-rank leverages rank order information to improve performance and integrates readily with any conformal procedure. We establish its theoretical and empirical advantages over the common Bonferroni correction and its compatibility with conformal prediction, highlighting the potential to strengthen predictive uncertainty estimates.

The Latent Stochastic Differential Equation (SDE) is a powerful tool for time series and sequence modeling. However, training Latent SDEs typically relies on adjoint sensitivity methods, which depend on simulation and backpropagation through approximate SDE solutions, which limit scalability. In this work, we propose SDE Matching, a new simulation-free method for training Latent SDEs. Inspired by modern Score- and Flow Matching algorithms for learning generative dynamics, we extend these ideas to the domain of stochastic dynamics for time series modeling, eliminating the need for costly numerical simulations. Our results demonstrate that SDE Matching achieves performance comparable to adjoint sensitivity methods while drastically reducing computational complexity.

We derive a controlled generation objective within the framework of Variational Flow Matching (VFM), which casts flow matching as a variational inference problem. We demonstrate that controlled generation can be implemented two ways: (1) by way of end-to-end training of conditional generative models, or (2) as a Bayesian inference problem, enabling post hoc control of unconditional models without retraining. Furthermore, we establish the conditions required for equivariant generation and provide an equivariant formulation of VFM tailored for molecular generation, ensuring invariance to rotations, translations, and permutations. We evaluate our approach on both uncontrolled and controlled molecular generation, achieving state-of-the-art performance on uncontrolled generation and outperforming state-of-the-art models in controlled generation, both with end-to-end training and in the Bayesian inference setting. This work strengthens the connection between flow-based generative modeling and Bayesian inference, offering a scalable and principled framework for constraint-driven and symmetry-aware generation.

Encountering shifted data at test time is a ubiquitous challenge when deploying predictive machine learning models. Test-time adaptation (TTA) methods aim to address this issue by continuously adapting a deployed model using only unlabeled test data. While TTA can help extend the model's deployment lifespan, there are scenarios where, despite adaptation, the drop in the model's performance remains significant enough to warrant taking the model offline and retraining. To detect such failure cases, we propose pairing TTA with risk monitoring frameworks that track predictive performance and raise alerts when predefined performance criteria are violated. Specifically, we extend existing monitoring tools based on sequential testing with confidence sequences to accommodate scenarios where the model is updated at test time and no test labels are available to estimate the performance metrics of interest. Our extensions unlock the application of rigorous statistical risk monitoring in TTA and we demonstrate applicability of our proposed TTA monitoring framework across a representative set of TTA methods, datasets and distribution shift types.

We propose a novel sequential Monte Carlo (SMC) method for sampling from unnormalized target distributions based on a reverse denoising diffusion process. While recent diffusion-based samplers simulate the reverse diffusion using approximate score functions, they can suffer from accumulating errors due to time discretization and imperfect score estimation. In this work, we introduce a principled SMC framework that formalizes diffusion-based samplers as proposals while systematically correcting for their biases. The core idea is to construct informative intermediate target distributions that progressively steer the sampling trajectory toward the final target distribution. Although ideal intermediate targets are intractable, we develop \emph{exact approximations} using quantities from the score estimation-based proposal, without requiring additional model training or inference overhead. The resulting sampler, termed \textit{\ourmethodfull}, enables consistent sampling and unbiased estimation of the target's normalization constant under mild conditions. We demonstrate the effectiveness of our method on a range of synthetic targets and real-world Bayesian inference problems.

Machine learning systems deployed in the real world must operate under dynamic and often unpredictable distribution shifts. This challenges the validity of statistical safety assurances on the system’s risk established beforehand. Common risk control frameworks rely on fixed assumptions and lack mechanisms to continuously monitor deployment reliability. In this work, we propose a general framework for the real-time monitoring of risk violations in evolving data streams. Leveraging the ‘testing by betting’ paradigm, we propose a sequential hypothesis testing procedure to detect violations of bounded risks associated with the model’s decision-making mechanism, while ensuring control on the false alarm rate. Our method operates under minimal assumptions on the nature of encountered shifts, rendering it broadly applicable. We illustrate the effectiveness of our approach by monitoring risks in outlier detection and set prediction under a variety of shifts.

Diffusion models have shown remarkable performance on many generative tasks. Despite recent success, most diffusion models are restricted in that they only allow linear transformation of the data distribution. In contrast, broader family of transformations can help train generative distributions more efficiently, simplifying the reverse process and closing the gap between the true negative log-likelihood and the variational approximation. In this paper, we present Neural Diffusion Models (NDMs), a generalization of conventional diffusion models that enables defining and learning time-dependent non-linear transformations of data. We show how to optimise NDMs using a variational bound in a simulation-free setting. Moreover, we derive a time-continuous formulation of NDMs, which allows fast and reliable inference using off-the-shelf numerical ODE and SDE solvers. Finally, we demonstrate the utility of NDMs through experiments on many image generation benchmarks, including MNIST, CIFAR-10, downsampled versions of ImageNet and CelebA-HQ. NDMs outperform conventional diffusion models in terms of likelihood, achieving state-of-the-art results on ImageNet and CelebA-HQ, and produces high-quality samples.

Conventional diffusion models typically relies on a fixed forward process, which implicitly defines complex marginal distributions over latent variables. This can often complicate the reverse process’ task in learning generative trajectories, and results in costly inference for diffusion models. To address these limitations, we introduce Neural Flow Diffusion Models (NFDM), a novel framework that enhances diffusion models by supporting a broader range of forward processes beyond the standard Gaussian. We also propose a novel parameterization technique for learning the forward process. Our framework provides an end-to-end, simulation-free optimization objective, effectively minimizing a variational upper bound on the negative log-likelihood. Experimental results demonstrate NFDM’s strong performance, evidenced by state-of-the-art likelihood estimation. Furthermore, we investigate NFDM’s capacity for learning generative dynamics with specific characteristics, such as deterministic straight lines trajectories, and demonstrate how the framework may be adopted for learning bridges between two distributions. The results underscores NFDM’s versatility and its potential for a wide range of applications.

We introduce Equivariant Neural Diffusion (END), a novel diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Compared to current state-of-the-art equivariant diffusion models, the key innovation in END lies in its learnable forward process for enhanced generative modelling. Rather than pre-specified, the forward process is parameterized through a time- and data-dependent transformation that is equivariant to rigid transformations. Through a series of experiments on standard molecule generation benchmarks, we demonstrate the competitive performance of END compared to several strong baselines for both unconditional and conditional generation.

We present a formulation of flow matching as variational inference, which we refer to as variational flow matching (VFM). We use this formulation to develop CatFlow, a flow matching method for categorical data that is easy to implement, computationally efficient, and achieves strong results on graph generation tasks. In VFM, the objective is to approximate the posterior probability path, which is a distribution over possible end points of a trajectory. VFM admits both the original flow matching objective and the CatFlow objective as special cases. We also relate VFM to score-based models, in which the dynamics are stochastic rather than deterministic, and derive a bound on the model likelihood based on a reweighted VFM objective. We evaluate CatFlow on one abstract graph generation task and two molecular generation tasks. In all cases, CatFlow exceeds or matches performance of the current state-of-the-art models.

Scaling machine learning models significantly improves their performance. However, such gains come at the cost of inference being slow and resource-intensive. Early-exit neural networks (EENNs) offer a promising solution: they accelerate inference by allowing intermediate layers to exit and produce a prediction early. Yet a fundamental issue with EENNs is how to determine when to exit without severely degrading performance. In other words, when is it 'safe' for an EENN to go 'fast'? To address this issue, we investigate how to adapt frameworks of risk control to EENNs. Risk control offers a distribution-free, post-hoc solution that tunes the EENN's exiting mechanism so that exits only occur when the output is of sufficient quality. We empirically validate our insights on a range of vision and language tasks, demonstrating that risk control can produce substantial computational savings, all the while preserving user-specified performance goals.

We present variational inference with sequential sample-average approximations (VISA), a method for approximate inference in computationally intensive models, such as those based on numerical simulations. VISA extends importance-weighted forward-KL variational inference by employing a sequence of sample-average approximations, which are considered valid inside a trust region. This makes it possible to reuse model evaluations across multiple gradient steps, thereby reducing computational cost. We perform experiments on high-dimensional Gaussians, Lotka-Volterra dynamics, and a Pickover attractor, which demonstrate that VISA can achieve comparable approximation accuracy to standard importance-weighted forward-KL variational inference with computational savings of a factor two or more for conservatively chosen learning rates.

Diffusion models have been successful on a range of conditional generation tasks including molecular design and text-to-image generation. However, these achievements have primarily depended on task-specific conditional training or error-prone heuristic approximations. Ideally, a conditional generation method should provide exact samples for a broad range of conditional distributions without requiring task-specific training. To this end, we introduce the Twisted Diffusion Sampler, or TDS. TDS is a sequential Monte Carlo (SMC) algorithm that targets the conditional distributions of diffusion models through simulating a set of weighted particles. The main idea is to use twisting, an SMC technique that enjoys good computational efficiency, to incorporate heuristic approximations without compromising asymptotic exactness. We first find in simulation and in conditional image generation tasks that TDS provides a computational statistical trade-off, yielding more accurate approximations with many particles but with empirical improvements over heuristics with as few as two particles. We then turn to motif-scaffolding, a core task in protein design, using a TDS extension to Riemannian diffusion models; on benchmark tasks, TDS allows flexible conditioning criteria and often outperforms the state-of-the-art, conditionally trained model. Code can be found in https://github.com/blt2114/twisted_diffusion_sampler

Bayesian phylogenetic inference is often conducted via local or sequential search over topologies and branch lengths using algorithms such as random-walk Markov chain Monte Carlo (MCMC) or Combinatorial Sequential Monte Carlo (CSMC). However, when MCMC is used for evolutionary parameter learning, convergence requires long runs with inefficient exploration of the state space. We introduce Variational Combinatorial Sequential Monte Carlo (VCSMC), a powerful framework that establishes variational sequential search to learn distributions over intricate combinatorial structures. We then develop nested CSMC, an efficient proposal distribution for CSMC and prove that nested CSMC is an exact approximation to the (intractable) locally optimal proposal. We use nested CSMC to define a second objective, VNCSMC which yields tighter lower bounds than VCSMC. We show that VCSMC and VNCSMC are computationally efficient and explore higher probability spaces than existing methods on a range of tasks.

Modern variational inference (VI) uses stochastic gradients to avoid intractable expectations, enabling large-scale probabilistic inference in complex models. VI posits a family of approximating distributions q and then finds the member of that family that is closest to the exact posterior p. Traditionally, VI algorithms minimize the “exclusive Kullback-Leibler (KL)” KL(q||p), often for computational convenience. Recent research, however, has also focused on the “inclusive KL” KL(p||q), which has good statistical properties that makes it more appropriate for certain inference problems. This paper develops a simple algorithm for reliably minimizing the inclusive KL using stochastic gradients with vanishing bias. This method, which we call Markovian score climbing (MSC), converges to a local optimum of the inclusive KL. It does not suffer from the systematic errors inherent in existing methods, such as Reweighted Wake-Sleep and Neural Adaptive Sequential Monte Carlo, which lead to bias in their final estimates. We illustrate convergence on a toy model and demonstrate the utility of MSC on Bayesian probit regression for classification as well as a stochastic volatility model for financial data.

Many recent advances in large scale probabilistic inference rely on variational methods. The success of variational approaches depends on (i) formulating a flexible parametric family of distributions, and (ii) optimizing the parameters to find the member of this family that most closely approximates the exact posterior. In this paper we present a new approximating family of distributions, the variational sequential Monte Carlo (VSMC) family, and show how to optimize it in variational inference. VSMC melds variational inference (VI) and sequential Monte Carlo (SMC), providing practitioners with flexible, accurate, and powerful Bayesian inference. The VSMC family is a variational family that can approximate the posterior arbitrarily well, while still allowing for efficient optimization of its parameters. We demonstrate its utility on state space models, stochastic volatility models for financial data, and deep Markov models of brain neural circuits.

Variational inference using the reparameterization trick has enabled large-scale approximate Bayesian inference in complex probabilistic models, leveraging stochastic optimization to sidestep intractable expectations. The reparameterization trick is applicable when we can simulate a random variable by applying a differentiable deterministic function on an auxiliary random variable whose distribution is fixed. For many distributions of interest (such as the gamma or Dirichlet), simulation of random variables relies on acceptance-rejection sampling. The discontinuity introduced by the accept-reject step means that standard reparameterization tricks are not applicable. We propose a new method that lets us leverage reparameterization gradients even when variables are outputs of a acceptance-rejection sampling algorithm. Our approach enables reparameterization on a larger class of variational distributions. In several studies of real and synthetic data, we show that the variance of the estimator of the gradient is significantly lower than other state-of-the-art methods. This leads to faster convergence of stochastic gradient variational inference.

We introduce interacting particle Markov chain Monte Carlo (iPMCMC), a PMCMC method based on an interacting pool of standard and conditional sequential Monte Carlo samplers. Like related methods, iPMCMC is a Markov chain Monte Carlo sampler on an extended space. We present empirical results that show significant improvements in mixing rates relative to both non-interacting PMCMC samplers and a single PMCMC sampler with an equivalent memory and computational budget. An additional advantage of the iPMCMC method is that it is suitable for distributed and multi-core architectures.

We propose nested sequential Monte Carlo (NSMC), a methodology to sample from sequences of probability distributions, even where the random variables are high-dimensional. NSMC generalises the SMC framework by requiring only approximate, properly weighted, samples from the SMC proposal distribution, while still resulting in a correct SMC algorithm. Furthermore, NSMC can in itself be used to produce such properly weighted samples. Consequently, one NSMC sampler can be used to construct an efficient high-dimensional proposal distribution for another NSMC sampler, and this nesting of the algorithm can be done to an arbitrary degree. This allows us to consider complex and high-dimensional models using SMC. We show results that motivate the efficacy of our approach on several filtering problems with dimensions in the order of 100 to 1000.

We derive a new Sequential-Monte-Carlo-based algorithm to estimate the capacity of two-dimensional channel models. The focus is on computing the noiseless capacity of the 2-D (1, ∞) run-length limited constrained channel, but the underlying idea is generally applicable. The proposed algorithm is profiled against a state-of-the-art method, yielding more than an order of magnitude improvement in estimation accuracy for a given computation time.