Molecular synthetic space projecting is a critical technique in de novo molecular design, which aims to rectify molecules without synthesizability guarantee by converting them into synthetic postfix notations. However, the vast synthesizable chemical space and the discrete data modalities involved pose significant challenges to postfix notation conversion benchmarking. In this paper, we exploit conditional probability transitions in discrete state space and introduce MoleBridge, a deep generative model built on the Markov bridge approach for designing postfix notations of molecular synthesis pathways. MoleBridge consists of two iterative optimizations: i) Autoregressive extending of notation tokens from molecular graphs, and ii) generation of discrete reaction postfix notations through Markov bridge, where noisy token blocks are progressively denoised over multi-step iterations. For the challenging second iteration, which demands sensitivity to incorrect generative probability paths within intricate chemical spaces, we employ a thinking and denoising separation approach to denoise. Empirically, we find that MoleBridge is capable of accurately predicting synthesis pathways while exhibiting excellent performance in a variety of application scenarios.

This work establishes that sparse Bayesian neural networks achieve optimal posterior contraction rates over anisotropic Besov spaces and their hierarchical compositions. These structures reflect the intrinsic dimensionality of the underlying function, thereby mitigating the curse of dimensionality. Our analysis shows that Bayesian neural networks equipped with either sparse or continuous shrinkage priors attain the optimal rates which are dependent on the intrinsic dimension of the true structures. Moreover, we show that these priors enable rate adaptation, allowing the posterior to contract at the optimal rate even when the smoothness level of the true function is unknown. The proposed framework accommodates a broad class of functions, including additive and multiplicative Besov functions as special cases. These results advance the theoretical foundations of Bayesian neural networks and provide rigorous justification for their practical effectiveness in high-dimensional, structured estimation problems.

We provide the first sharp characterization of the optimal first-order query complexity of agnostic active learning, and propose a new general active learning algorithm which achieves it. Remarkably, the optimal query complexity admits a leading term which is always strictly smaller than the sample complexity of passive supervised learning (by a factor proportional to the best-in-class error rate). This was not previously known to be possible. For comparison, in all previous general analyses, the leading term exhibits an additional factor, such as the disagreement coefficient or related complexity measures, and therefore only provides improvements over passive learning in restricted cases. The present work completely removes such factors from the leading term, implying that every concept class benefits from active learning in the non-realizable case. Whether such benefits are possible has been the driving question underlying the past two decades of research on the theory of agnostic active learning. This work finally settles this fundamental question.

Bayesian experimental design (BED) has traditionally been based on maximising expected uncertainty reductions from prior to posterior. A major shortfall of this approach is that it leads to doubly intractable objectives that are difficult to optimise, while customising them to particular downstream tasks of interest can also be difficult. Following first principles decision theory, we demonstrate that BED can alternatively be formulated in terms of an expected future loss (EFL) on downstream actions, providing a simple and naturally task-driven framework. Critically, we then show that all such EFLs can be rearranged into singly intractable objectives that can be jointly optimised with respect to both the design policy and a downstream action policy using stochastic gradients, an approach we refer to as ACTION-BED. This formulation further sidesteps the need for any explicit posterior or marginal likelihood estimation and is naturally implicit, requiring only the ability to sample from the joint model over model parameters and data, and evaluate the downstream loss function. It thus allows design policies to be learned more effectively, efficiently, and simply than existing methods, while providing easy customisation to different downstream tasks and losses.

Bayesian model averaging in support-indexed regression induces a posterior distribution over active predictor supports. Under predictor redundancy, posterior mass can spread across many nearly interchangeable supports, making exact-support summaries unstable or hard to interpret even when prediction is stable. We study how to report an already fitted Bayesian model averaging posterior without changing the Bayesian target. A report uses hard or soft regions of support space, and its compressed reporting law is compared with the reference posterior through an explicit density ratio. This ratio gives computable total-variation and Kullback--Leibler distortion, bounds for bounded predictive summaries, retained-mass diagnostics, and fallback-weight diagnostics. The framework covers fixed hard regions, metric-ball regions, posterior-cluster regions, and pooled-pruned region dictionaries. We prove exact error formulas and validation bounds for these region reports, and give conditions under which a few regions can replace a long list of individual supports. In simulations, our region reports often give shorter and clearer summaries while preserving the main posterior information, and the density-ratio diagnostics show when too much information has been lost.

Machine learning (ML) systems increasingly support decision-making in high-stakes settings such as robotics, autonomous systems, finance, homeland security, and critical infrastructure protection. In these domains, robustness and reliability are essential because failures can translate into physical harm, financial loss, or operational breakdown (García and Fernández, 2015). A recurring weakness is that many ML pipelines implicitly assume that training and deployment data are independent and identically distributed (i.i.d.), even though real deployments often violate this assumption through sensor drift, changing environments, and distribution shift (Quiñonero-Candela et al., 2009). In security-relevant contexts, this problem is amplified because adversaries can deliberately manipulate observations, rewards, or the environment to induce targeted shifts and drive the system toward failure (Barreno et al., 2006; Biggio and Roli, 2018; Vassilev et al., 2024). These concerns motivate the relatively recent field of adversarial machine learning (AML), which studies how malicious perturbations can break learning systems and how to design defenses against them (Biggio and Roli, 2018; Goodfellow, Shlens and Szegedy, 2015).

A central goal in nonparametric statistics is adaptation: the ability of an estimator to perform simultaneously and optimally across a wide variety of settings with little to no tuning. When inference is carried out over a class of functional spaces, it is desirable that the estimator automatically adapts to unknown features of these spaces, such as smoothness, geometry, sparsity or other finer structural properties. A large body of literature has focused on adaptation: Lepski's method Lepski ı [1990, 1991], thresholding Donoho et al. [1995] and model selection Barron et al. [1999] are amongst the most well-known nonBayesian approaches. Bayesian methods, on the other hand, have a natural ability to achieve adaptation, as we discuss in more detail below, by choosing prior distributions that are flexible enough to achieve this task (one possibility is for instance to draw certain prior parameters at random in a hierarchical Bayes fashion). Recently, motivated by the remarkable empirical success of deep learning methods, there has been a growing interest in understanding how neural networks can automatically learn structural parameters, such as smoothness of functions or'effective' dimensions, for instance in regression settings exhibiting a compositional structure as in Schmidt-Hieber [2020], Kohler and Langer [2021] or for data lying on geometric structures (e.g.

The growing popularity of vine copulas in multivariate statistical analysis is largely driven by their ability to capture complex dependence structures. However, this flexibility comes at a cost, as the number of possible vine models grows rapidly and becomes intractable even in moderately low-dimensional settings. These limitations affect the practical applicability of current Bayesian inference and model selection approaches, effectively restricting it to problems of relatively small-dimension due to their high computational cost. This paper addresses the still open challenge of efficient model selection and estimation in Bayesian vine methodology. We propose a novel framework for Bayesian vine copula model selection that combines loss-based model priors with the shotgun stochastic search strategy. The strength of the proposed approach is twofold: it promotes sparsity and enables fast and effective structure selection. Furthermore, our comprehensive framework jointly identifies the vine structure, selects the copula families, and estimates the model parameters. The power of the proposed approach is demonstrated via simulation studies and an application to a real dataset of EFT portfolio asset returns.

In domain adaption (DA), joint maximum mean discrepancy (JMMD), as a famous distribution-distance metric, aims to measure joint probability distribution difference between the source domain and target domain, while it is still not fully explored and especially hard to be applied into a subspace-learning framework as its empirical estimation involves a tensor-product operator whose partial derivative is difficult to obtain. To solve this issue, we deduce a concise JMMD based on the Representer theorem that avoids the tensor-product operator and obtains two essential findings. First, we reveal the uniformity of JMMD by proving that previous marginal, class conditional, and weighted class conditional probability distribution distances are three special cases of JMMD with different label reproducing kernels. Second, inspired by graph embedding, we observe that the similarity weights, which strengthen the intra-class compactness in the graph of Hilbert Schmidt independence criterion (HSIC), take opposite signs in the graph of JMMD, revealing why JMMD degrades the feature discrimination. This motivates us to propose a novel loss JMMD-HSIC by jointly considering JMMD and HSIC to promote discrimination of JMMD. Extensive experiments on several cross-domain datasets could demonstrate the validity of our revealed theoretical results and the effectiveness of our proposed JMMD-HSIC.

We study a sequential decision-making problem on a n-node graph G where each node has an unknown label from a finite set Ω, drawn from a joint distribution P that is Markov with respect to G. At each step, selecting a node reveals its label and yields a label-dependent reward. The goal is to adaptively choose nodes to maximize expected accumulated discounted rewards. We impose a frontier exploration constraint, where actions are limited to neighbors of previously selected nodes, reflecting practical constraints in settings such as contact tracing and robotic exploration. We design a Gittins index-based policy that applies to general graphs and is provably optimal when G is a forest.