Mechanism Design

Ordinal Regression (OR), which predicts the target values with inherent order, underpins a wide spectrum of applications from computer vision to recommendation systems. The intrinsic ordinal structure and non-stationary inter-class boundaries make OR fundamentally more challenging than conventional classification or regression. Existing approaches, predominantly based on Continuous Space Discretization (CSD), struggle to model these ordinal relationships, but are hampered by boundary ambiguity. Alternative rank-based methods, while effective, rely on implicit order dependencies and suffer from the rigidity of fixed binning. Inspired by the advances of generative language models, we propose **G**enerative **O**rdinal **R**egression (**GoR**), a novel generative paradigm that reframes OR as a sequential generation task. GoR autoregressively predicts ordinal segments until a dynamic ⟨EOS⟩, explicitly capturing ordinal dependencies while enabling adaptive resolution and interpretable step-wise refinement. To support this process, we theoretically establish a bias–variance decomposed error bound and propose the **Co**verage–**Di**stinctiveness Index (**CoDi**), a principled metric for vocabulary construction that balances quantization bias against statistical variance. The GoR framework is model-agnostic, ensuring broad compatibility with arbitrary task-specific architectures. Moreover, it can be seamlessly integrated with established optimization strategies for generative models at a negligible adaptation cost. Extensive experiments on **17** diverse ordinal regression benchmarks across **six** major domains demonstrate GoR's powerful generalization and consistent superiority over state-of-the-art OR methods.

Tackling complex optimization problems often relies on expert-designed heuristics, typically crafted through extensive trial and error. Recent advances demonstrate that large language models (LLMs), when integrated into well-designed evolutionary search frameworks, can autonomously discover high-performing heuristics at a fraction of the traditional cost. However, existing approaches predominantly rely on verbal guidance, i.e., manipulating the prompt generation process, to steer the evolution of heuristics, without adapting the underlying LLM. We propose a hybrid framework that combines verbal and numerical guidance, the latter achieved by fine-tuning the LLM via reinforcement learning (RL) based on the quality of generated heuristics. This joint optimization allows the LLM to co-evolve with the search process. Our method outperforms state-of-the-art (SOTA) baselines across various optimization tasks, running locally on a single 24GB GPU using a 7B model with INT4 quantization. It surpasses methods that rely solely on verbal guidance, even when those use significantly more powerful API-based models.

Multi-output Gaussian processes (MOGPs) provide a Bayesian framework for modeling non-linear functions with multiple outputs, in which nonstationary kernels are essential for capturing input-dependent variations in observations. However, from a spectral (dual) perspective, existing nonstationary kernels inherit the inflexibility and over-parameterization of their spectral densities due to the restrictive spectral–kernel duality. To overcome this, we establish a generalized spectral–kernel duality that enables fully flexible matrix-valued spectral densities — albeit at the cost of quadratic parameter growth in the number of outputs. To achieve linear scaling while retaining sufficient expressiveness, we propose the multi-output low-rank nonstationary (MO-LRN) kernel: by modeling the spectral density through a low-rank matrix whose rows are independently parameterized by bivariate Gaussian mixtures. Experiments on synthetic and real-world datasets demonstrate that MO-LRN consistently outperforms existing MOGP kernels in regression, missing-data interpolation, and imputation tasks.

Variational Autoencoders (VAEs) are a powerful alternative to matrix factorization for recommendation. A common technique in VAE-based collaborative filtering (CF) consists in applying binary input masking to user interaction vectors, which improves performance but remains underexplored theoretically. In this work, we analyze how collaboration arises in VAE-based CF and show it is governed by \emph{latent proximity}: we derive a latent sharing radius that informs when an SGD update on one user strictly reduces the loss on another user, with influence decaying as the latent Wasserstein distance increases. We further study the induced geometry: with clean inputs, VAE‑based CF primarily exploits \emph{local} collaboration between input‑similar users and under‑utilizes \emph{global} collaboration between far‑but‑related users. We compare two mechanisms that encourage \emph{global} mixing and characterize their trade‑offs: \ding{172} $\beta$‑KL regularization directly tightens the information bottleneck, promoting posterior overlap but risking representational collapse if too large; \ding{173} input masking induces stochastic \emph{geometric} contractions and expansions, which can bring distant users onto the same latent neighborhood but also introduce neighborhood drift. To preserve user identity while enabling global consistency, we propose an anchor regularizer that aligns user posteriors with item embeddings, stabilizing users under masking and facilitating signal sharing across related items. Our analyses are validated on the Netflix, MovieLens-20M, and Million Song datasets. We also successfully deployed our proposed algorithm on an Amazon streaming platform following a successful online experiment.

We propose a general-purpose approach for improving the ability of large language models (LLMs) to intelligently and adaptively gather information from a user or other external source using the framework of sequential Bayesian experimental design (BED). This enables LLMs to act as effective multi-turn conversational agents and interactively interface with external environments. Our approach, which we call BED-LLM (Bayesian experimental design with large language models), is based on iteratively choosing questions or queries that maximize the expected information gain (EIG) about the task of interest given the responses gathered previously. We show how this EIG can be formulated (and then estimated) in a principled way using a probabilistic model derived from the LLM's predictive distributions and provide detailed insights into key decisions in its construction and updating procedure. We find that BED-LLM achieves substantial gains in performance across a wide range of tests based on the 20 Questions game and using the LLM to actively infer user preferences, compared to direct prompting of the LLM and other adaptive design strategies.

Large Multimodal Models (LMMs) are inherently modular, consisting of vision and audio encoders, projectors, and large language models. Yet, they are almost always executed monolithically, which underutilizes the heterogeneous accelera- tors (NPUs, GPUs, DSPs) in modern SoCs and leads to high end-to-end latency. In this paper, we present NANOMIND, a hardware–software co-design inference framework for Large Multimodal Models (LMMs) that breaks large models into modular “bricks” (vision, language, audio, etc.) and maps each to its ideal accelera- tor. The key insight is that large models can be broken into modular components and scheduled to run on the most appropriate compute units. It performs module-level dynamic offloading across accelerators on unified-memory SoCs. By combining customized hardware design, system-level scheduling, and optimized low-bit com- putation kernels, we demonstrate our framework with a compact, battery-powered device capable of running LMMs entirely on-device. This prototype functions as a self-contained intelligent assistant that requires no network connectivity, while achieving higher throughput and superior power efficiency under strict resource constraints. The design further bypasses CPU bottlenecks and reduces redundant memory usage through token-aware buffer management and module-level coordi- nation. Our system outperforms existing implementations in resource efficiency, cutting energy consumption by 42.3% and GPU memory usage by 11.2%. This enables a battery-powered device to run LlaVA-OneVision-qwen2-05B with a camera for nearly 20.8 hours.

Federated learning (FL) has attracted significant attention for enabling collaborative learning without exposing private data. Among the primary variants of FL, vertical federated learning (VFL) addresses feature-partitioned data held by multiple institutions, each holding complementary information for the same set of users. However, existing VFL methods often impose restrictive assumptions such as a small number of participating parties, fully aligned data, or only using labeled data. In this work, we reinterpret alignment gaps in VFL as missing data problems and propose a unified framework that accommodates both training and inference under arbitrary alignment and labeling scenarios, while supporting diverse missingness mechanisms. In the experiments on 168 configurations spanning four benchmark datasets, six training-time missingness patterns, and seven testing-time missingness patterns, our method outperforms all baselines in 160 cases with an average gap of 9.6 percentage points over the next-best competitors. To the best of our knowledge, this is the first VFL framework to jointly handle arbitrary data alignment, unlabeled data, and multi-party collaboration all at once.

This paper introduces the first globally optimal algorithm for the empirical risk minimization problem of two-layer maxout and ReLU networks, i.e., minimizing the number of misclassifications. The algorithm has a worst-case time complexity of $O\left(N^{DK+1}\right)$, where $K$ denotes the number of hidden neurons and $D$ represents the number of features. It can be can be generalized to accommodate arbitrary computable loss functions without affecting its computational complexity. Our experiments demonstrate that the proposed algorithm provides provably exact solutions for small-scale datasets. To handle larger datasets, we introduce a heuristic method that reduces the data size to a manageable scale, making it feasible for our algorithm. This extension enables efficient processing of large-scale datasets and achieves significantly improved performance in both training and prediction, compared to state-of-the-art approaches (neural networks trained using gradient descent and support vector machines), when applied to the same models (two-layer networks with fixed hidden nodes and linear models).

We present DiffBED, a Bayesian experimental design (BED) approach that scales to problems with high-dimensional design spaces. Our key insight is that current BED approaches typically cannot be scaled to real high--dimensional design problems because of the need to specify a likelihood model that remains accurate throughout the design space. We show that without this, their design optimisation procedures exploit deficiencies in the likelihood and produce implausible designs. We overcome this issue by introducing a generative prior over feasible designs using a diffusion model. By guiding this diffusion model using principled information-theoretic experimental design objectives, we are then able to generate highly informative yet realistic designs at an unprecedented scale: while previous applications of BED have been restricted to design spaces with a handful of dimensions, we show that DiffBED can successful scale to designing high-resolution images.

Signal integrity issues present significant challenges in modern integrated circuit (IC) design, as crosstalk-induced delay variation and transient glitches caused by capacitive coupling among interconnects can severely impact IC functional correctness. Although circuit simulators like SPICE can deliver accurate signal integrity analysis, their computational cost becomes prohibitive for large-scale designs. In this paper, we propose Si-GT, a novel transformer-based model for fast and accurate signal integrity analysis in IC interconnects. Our model elaborates three key designs: (1) virtual NET token to encode net-specific signal characteristics and serve as net-wise representation, (2) mesh pattern encoding to embed high-order mesh structures at each node while distinguishing uncoupled wire segments, and (3) intra-inter net (IIN) attention mechanism to capture structures of signal propagation path and coupling connections. To support model training and evaluation, we construct the first interconnect signal integrity dataset comprising 200k delay examples and 187k glitch examples using SPICE simulations as the golden reference. Our experiments show that our Si-GT surpasses state-of-the-art graph neural network and graph transformer baselines with substantially reduced computation compared to SPICE, offering a scalable and effective solution for interconnect signal integrity analysis in IC design verification.

Hybrid model architectures that combine computational primitives (e.g., Attention, MLP) in different ratios have shown promising performance beyond Transformers. Some studies have shown that different interleavings of primitives can affect model quality as well. However, prior works explore the hybrid model architecture design space manually. Due to the large design space and training costs, discovering hybrid models that combine key computational primitives for pre-training is challenging. In this work, we take a principled approach in designing a modular hybrid model architecture search framework — Composer. Composer explores model architectures at a small scale and extrapolates the top-performing model architectures to a larger scale using our proposed scaling strategies. Using Composer, we discover new hybrid LLM architectures that outperform Llama 3.2. Compared to Llama 3.2 and previous state-of-the-art baselines, the new model architectures consistently reduce validation loss at parameter scales of 350M-3B and improve evaluation accuracy on the downstream tasks by up to 2.8-8.3% (1.1-3.1% on average) while improving both training and inference efficiency.

In the era of AI-driven science and engineering, we often want to design discrete objects (e.g., circuits, proteins, materials) in silico according to user-specified properties (e.g., that a protein binds its target). Given a property predictive model, in silico design typically involves training a generative model over the design space (e.g., over the set of all length-L proteins) to concentrate on designs with the desired properties. Distributional optimization, formalized as an estimation of distribution algorithm or as reinforcement learning policy optimization, maximizes an objective function in expectation over samples. Optimizing a distribution over discrete-valued designs is in general challenging due to the combinatorial nature of the design space. However, many property predictors in scientific applications are decomposable in the sense that they can be factorized over design variables in a way that will prove useful. For example, the active site amino acids in a catalytic protein may need to only loosely interact with the rest of the protein for maximal catalytic activity. Current distributional optimization algorithms are unable to make use of such structure, which could dramatically improve the optimization. Herein, we propose and demonstrate use of a new distributional optimization algorithm, Decomposition-Aware Distributional Optimization (DADO), that can leverage any decomposability defined by a junction tree on the design variables. At its core, DADO employs a factorized “search distribution”—a learned generative model—for efficient navigation of the search space, and invokes graph message passing to coordinate optimization across all variables.

As autonomous systems such as drones, become increasingly deployed in high-stakes, human-centric domains, it is critical to evaluate the ethical alignment since failure to do so imposes imminent danger to human lives, and long term bias in decision-making. Automated ethical benchmarking of these systems is understudied due to the lack of ubiquitous, well-defined metrics for evaluation, and stakeholder-specific subjectivity, which cannot be modeled analytically. To address these challenges, we propose SEED-SET, a Bayesian experimental design framework that incorporates domain-specific objective evaluations, and subjective value judgments from stakeholders. SEED-SET models both evaluation types separately with hierarchical Gaussian Processes, and uses a novel acquisition strategy to propose interesting test candidates based on both models. We validate our approach for ethical benchmarking of autonomous agents on two applications and find our method to perform the best. Our method provides an interpretable and efficient trade-off between exploration and exploitation, by generating up to $2\times$ optimal test candidates compared to baselines, with $1.25\times$ improvement in coverage of high dimensional search spaces.

Diffusion models offer a powerful means of capturing the manifold of realistic protein structures, enabling rapid design for protein engineering tasks. However, existing approaches observe critical failure modes when precise constraints are necessary for functional design. To this end, we present a constrained diffusion framework for structure-guided protein design, ensuring strict adherence to functional requirements while maintaining precise stereochemical and geometric feasibility. The approach integrates proximal feasibility updates with ADMM decomposition into the generative process, scaling effectively to the complex constraint sets of this domain. We evaluate on challenging protein design tasks, including motif scaffolding and vacancy-constrained pocket design, while introducing a novel curated benchmark dataset for motif scaffolding in the PDZ domain. Our approach achieves state-of-the-art, providing perfect satisfaction of bonding and geometric constraints with no degradation in structural diversity.

Recent advances in few-step diffusion models have demonstrated their efficiency and effectiveness by shortcutting the probabilistic paths of diffusion models, especially in training one-step diffusion models from scratch (a.k.a. shortcut models). However, their theoretical derivation and practical implementation are often closely coupled, which obscures the design space. To address this, we propose a common design framework for representative shortcut models. This framework provides theoretical justification for their validity and disentangles concrete component-level choices, thereby enabling systematic identification of improvements. With our proposed improvements, the resulting one-step model achieves a new state-of-the-art FID50k of 2.85 on ImageNet-256×256 under the classifier-free guidance setting. Remarkably, the model requires no pre-training, distillation, or curriculum learning. We believe our work lowers the barrier to component-level innovation in shortcut models and facilitates principled exploration of their design space.

Transition Matching (TM) is an emerging paradigm for generative modeling that generalizes diffusion and flow-matching models as well as continuous-state autoregressive models. TM, similar to previous paradigms, gradually transforms noise samples to data samples, however it uses a second ``internal'' generative model to implement the transition steps, making the transitions more expressive compared to diffusion and flow models. To make this paradigm tractable, TM employs a large backbone network and a smaller "head" module to efficiently execute the generative transition step. In this work, we present a large-scale, systematic investigation into the design, training and sampling of the head in TM frameworks, focusing on its time-continuous bidirectional variant. Through comprehensive ablations and experimentation involving training 56 different 1.7B text-to-image models (resulting in 549 unique evaluations) we evaluate the affect of the head module architecture and modeling during training as-well as a useful family of stochastic TM samplers. We analyze the impact on generation quality, training, and inference efficiency. We find that TM with an MLP head, trained with a particular time weighting and sampled with high frequency sampler provides best ranking across all metrics reaching state-of-the-art among all tested baselines, while Transformer head with sequence scaling and low frequency sampling is a runner up excelling at image aesthetics. Lastly, we believe the experiments presented highlight the design aspects that are likely to provide most quality and efficiency gains, while at the same time indicate what design choices are not likely to provide further gains.

This paper investigates the application of Large Language Models (LLMs) in Automated Heuristic Design (AHD), where their integration into evolutionary frameworks reveals a significant gap in global control and long-term learning. We propose the Hindsight-Foresight Prompt (HiFo-Prompt), a novel framework for LLM-based AHD designed to overcome these limitations. This is achieved through two synergistic strategies: Foresight and Hindsight. Foresight acts as a high-level meta-controller, monitoring population dynamics(e.g., stagnation and diversity collapse) to switch the global search strategy between exploration and exploitation explicitly. Hindsight builds a persistent knowledge base by distilling successful design principles from past generations, making this knowledge reusable. This dual mechanism ensures that the LLM is not just a passive operator but an active reasoner, guided by a global plan (Foresight) while continuously improving from its cumulative experience (Hindsight). Empirical results demonstrate that HiFo-Prompt significantly outperforms a comprehensive suite of state-of-the-art AHD methods, discovering higher-quality heuristics with substantially improved convergence speed and query efficiency. Our code is available at https://github.com/Challenger-XJTU/HiFo-Prompt.

Dynamically configuring algorithm hyperparameters is a fundamental challenge in computational intelligence. While learning-based methods offer automation, they suffer from prohibitive sample complexity and poor generalization. We introduce AutoEP, a novel framework that bypasses training entirely by leveraging Large Language Models (LLMs) as zero-shot reasoning engines for algorithm control. AutoEP's core innovation lies in a tight synergy between two components: (1) an online Exploratory Landscape Analysis (ELA) module that provides real-time, quantitative feedback on the search dynamics, and (2) a multi-LLM reasoning chain that interprets this feedback to generate adaptive hyperparameter strategies. This approach grounds high-level reasoning in empirical data, mitigating hallucination. Evaluated on three distinct metaheuristics across diverse combinatorial optimization benchmarks, AutoEP consistently outperforms state-of-the-art tuners, including neural evolution and other LLM-based methods. Notably, our framework enables open-source models like Qwen3-30B to match the performance of GPT-4, demonstrating a powerful and accessible new paradigm for automated hyperparameter design.Our code is available at https://anonymous.4open.science/r/AutoEP-3E11.

Attention-based regression models are often trained by jointly optimizing Mean Squared Error (MSE) loss and Pearson correlation coefficient (PCC) loss, emphasizing the magnitude of errors and the order or shape of targets, respectively. A common but poorly understood phenomenon during training is the *PCC plateau*: PCC stops improving early in training, even as MSE continues to decrease. We provide the first rigorous theoretical analysis of this behavior, revealing fundamental limitations in both optimization dynamics and model capacity. First, in regard to the flattened PCC curve, we uncover a critical conflict where lowering MSE (magnitude matching) can *paradoxically* suppress the PCC gradient (shape matching). This issue is exacerbated by the softmax attention mechanism, particularly when the data to be aggregated is highly homogeneous. Second, we identify a limitation in the model capacity: we derived a PCC improvement limit for *any* convex aggregator (including the softmax attention), showing that the convex hull of the inputs strictly bounds the achievable PCC gain. We demonstrate that data homogeneity intensifies both limitations. Motivated by these insights, we propose the Extrapolative Correlation Attention (ECA), which incorporates novel, theoretically-motivated mechanisms to improve the PCC optimization and extrapolate beyond the convex hull. Across diverse benchmarks, including challenging homogeneous data setting, ECA consistently breaks the PCC plateau, achieving significant improvements in correlation without compromising MSE performance.

The Bayesian brain hypothesis has been a leading theory in understanding perceptual decision-making under uncertainty. While extensive psychophysical evidence supports the notion of the brain performing Bayesian computations, how uncertainty information is encoded in sensory neural populations remains elusive. Specifically, two competing hypotheses propose that early sensory populations encode either the likelihood function (exemplified by probabilistic population codes) or the posterior distribution (exemplified by neural sampling codes) over the stimulus, with the key distinction lying in whether stimulus priors would modulate the neural responses. However, experimentally differentiating these two hypotheses has remained challenging, as it is unclear what task design would effectively distinguish the two. In this work, we present an information-theoretical framework for optimizing the task stimulus distribution that would maximally differentiate competing probabilistic neural codes. To quantify how distinguishable the two probabilistic coding hypotheses are under a given task design, we derive the *information gap*---the expected performance difference when likelihood versus posterior decoders are applied to neural populations---by evaluating the KL divergence between the true posterior and a task-marginalized surrogate posterior. Through extensive simulations, we demonstrate that the information gap accurately predicts decoder performance differences across diverse task settings. Critically, maximizing the information gap yields stimulus distributions that optimally differentiate likelihood and posterior coding hypotheses. Our framework enables principled, theory-driven experimental designs with maximal discriminative power to differentiate probabilistic neural codes, advancing our understanding of how neural populations represent and process sensory uncertainty.