Mean-field variational inference (VI), despite its scalability, is limited by the independence assumption, making it unsuitable for scenarios with correlated data instances. Existing structured VI methods either focus on correlations among latent dimensions which lack scalability for modeling instance-level correlations, or are restricted to simple first-order dependencies, limiting their expressiveness. In this paper, we propose High-order Tree-structured Variational Inference (HoT-VI)2, that explicitly models k-order instance-level correlations among latent variables. By expressing the global posterior through overlapping k-dimensional local marginals, our method enables efficient parameterized sampling via a sequential procedure. To ensure the validity of these marginals, we introduce a conditional correlation parameterization method that guarantees positive definiteness of their correlation matrices. We further extend our method with a tree-structured backbone to capture more flexible dependency patterns. Extensive experiments on time-series and graphstructured datasets demonstrate that modeling higher-order correlations leads to significantly improved posterior approximations and better performance across various downstream tasks.

Masked graph modeling (MGM) is a promising approach for molecular representation learning (MRL). However, extending the success of re-mask decoding from 2D to 3DMGM is non-trivial, primarily due to two conflicting challenges: avoiding 2D structure leakage to the decoder, while still providing sufficient 2D context for reconstructing re-masked atoms. To address these challenges, we propose 3D-GSRD: a 3DMolecular Graph Auto-Encoder with Selective Re-mask Decoding.

In-context learning (ICL) is a hallmark capability of transformers, through which trained models learn to adapt to new tasks by leveraging information from the input context. Prior work has shown that ICL emerges in transformers due to the presence of special circuits called induction heads. Given the equivalence between induction heads and conditional k-grams, a recent line of work modeling sequential inputs as Markov processes has revealed the fundamental impact of model depth on its ICL capabilities: while a two-layer transformer can efficiently represent a conditional 1-gram model, its single-layer counterpart cannot solve the task unless it is exponentially large. However, for higher order Markov sources, the best known constructions require at least three layers (each with a single attention head) -- leaving open the question: can a two-layer single-head transformer represent any kth-order Markov process? In this paper, we precisely address this and theoretically show that a two-layer transformer with one head per layer can indeed represent any conditional k-gram. Thus, our result provides the tightest known characterization of the interplay between transformer depth and Markov order for ICL. Building on this, we further analyze the learning dynamics of our two-layer construction, focusing on a simplified variant for first-order Markov chains, illustrating how effective in-context representations emerge during training. Together, these results deepen our current understanding of transformer-based ICL and illustrate how even shallow architectures can surprisingly exhibit strong ICL capabilities on structured sequence modeling tasks. Code is available at thelink.

Real-world data distributions often shift continuously across multiple latent factors such as time, geography, and socioeconomic contexts. However, existing domain generalization approaches typically treat domains as discrete or as evolving along a single axis (e.g., time). This oversimplification fails to capture the complex, multidimensional nature of real-world variation. This paper introduces the task of Continuous Domain Generalization (CDG), which aims to generalize predictive models to unseen domains defined by arbitrary combinations of continuous variations. We present a principled framework grounded in geometric and algebraic theories, showing that optimal model parameters across domains lie on a low-dimensional manifold. To model this structure, we propose a Neural Lie Transport Operator (NeuralLio), which enables structure-preserving parameter transitions by enforcing geometric continuity and algebraic consistency. To handle noisy or incomplete domain variation descriptors, we introduce a gating mechanism to suppress irrelevant dimensions and a local chart-based strategy for robust generalization. Extensive experiments on synthetic and real-world datasets, including remote sensing, scientific documents, and traffic forecasting, demonstrate that our method significantly outperforms existing baselines in both generalization accuracy and robustness.

In this paper, we consider a score-based Integer Programming (IP) approach for solving the Bayesian Network Structure Learning (BNSL) problem. State-of-theart BNSLIP formulations suffer from the exponentially large number of variables and constraints. A standard approach in IP to address such challenges is to employ row and column generation techniques, which dynamically generate rows and columns, while the complex pricing problem remains a computational bottleneck for BNSL. For the general class of ℓ0-penalized likelihood scores, we show how the pricing problem can be reformulated as a difference of submodular optimization problem, and how the Difference of Convex Algorithm (DCA) can be applied as an inexact method to efficiently solve the pricing problems. Empirically, we show that, for continuous Gaussian data, our row and column generation approach yields solutions with higher quality than state-of-the-art score-based approaches, especially when the graph density increases, and achieves comparable performance against benchmark constraint-based and hybrid approaches, even when the graph size increases.

Adversarial attacks on face recognition systems (FRSs) pose serious security and privacy threats, especially when these systems are used for identity verification. In this paper, we propose a novel method for generating adversarial faces--synthetic facial images that are visually distinct yet recognized as a target identity by the FRS.

LLM routing aims to select the most appropriate model for each query, balancing competing performance metrics such as accuracy and cost across a pool of language models. Prior approaches typically adopt a decoupled strategy, where metrics are first predicted and the model is then selected based on these estimates. This setup is prone to compounding errors and often relies on full-feedback data, where each query is evaluated by all candidate models, which is costly to obtain and maintain in practice. In contrast, we learn from observational data, which records only the outcome of the model actually deployed. We propose a causal end-to-end framework that learns routing policies by minimizing decision-making regret from observational data. To enable efficient optimization, we introduce two theoretically grounded surrogate objectives: a classification-based upper bound, and a softmaxweighted regret approximation shown to recover the optimal policy at convergence. We further extend our framework to handle heterogeneous cost preferences via an interval-conditioned architecture. Experiments on public benchmarks show that our method outperforms existing baselines, achieving state-of-the-art performance across different embedding models.

Constrained optimization provides a common framework for dealing with conflicting objectives in reinforcement learning (RL). In most of these settings, the objectives (and constraints) are expressed though the expected accumulated reward. However, this formulation neglects risky or even possibly catastrophic events at the tails of the reward distribution, and is often insufficient for high-stakes applications in which the risk involved in outliers is critical. In this work, we propose a framework for risk-aware constrained RL, which exhibits per-stage robustness properties jointly in reward values and time using optimized certainty equivalents (OCEs). Our framework ensures an exact equivalent to the original constrained problem within a parameterized strong Lagrangian duality framework under appropriate constraint qualifications, and yields a simple algorithmic recipe which can be wrapped around standard RL solvers, such as PPO. Lastly, we establish the convergence of the proposed algorithm under common assumptions, and verify the risk-aware properties of our approach through several numerical experiments.

It has been observed that transformers with greater depth (that is, more layers) have more capabilities, but can we establish formally which capabilities are gained? We answer this question with a theoretical proof followed by an empirical study. First, we consider transformers that round to fixed precision except inside attention. We show that this subclass of transformers is expressively equivalent to the programming language C-RASP and this equivalence preserves depth. Second, we prove that deeper C-RASP programs are more expressive than shallower C-RASP programs, implying that deeper transformers are more expressive than shallower transformers (within the subclass mentioned above). The same is also proven for transformers with positional encodings (like RoPE and ALiBi). These results are established by studying a temporal logic with counting operators equivalent to C-RASP. Finally, we provide empirical evidence that our theory predicts the depth required for transformers without positional encodings to length-generalize on a family of sequential dependency tasks.

We consider the problem of preprocessing an n n matrix M, and supporting queries that, for any vector v, returns the matrix-vector product Mv. This problem has been extensively studied in both theory and practice: on one side, practitioners have developed algorithms that are highly efficient in practice, whereas on the other side, theoreticians have proven that the problem cannot be solved faster than naive multiplication in the worst-case. This lower bound holds even in the average-case, implying that existing average-case analyses cannot explain this gap between theory and practice. Hence, we study the problem for structured matrices. We show that for n n Boolean matrices of VC-dimension d, the matrix-vector multiplication problem can be solved with eO(n2)preprocessing and eO(n2 1/d) query time.