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Deep Learning · Generative Models and Autoencoders

Shreshth Saini, Ru-Ling Liao, Yan Ye, Alan Bovik

Despite recent advancements in latent diffusion models that generate high-dimensional image data and perform various downstream tasks, there has been little exploration into perceptual consistency within these models on the task of No-Reference Image Quality Assessment (NR-IQA). In this paper, we hypothesize that latent diffusion models implicitly exhibit perceptually consistent local regions within the data manifold. We leverage this insight to guide on-manifold sampling using perceptual features and input measurements. Specifically, we propose Perceptual Manifold Guidance (PMG), an algorithm that utilizes pretrained latent diffusion models and perceptual quality features to obtain perceptually consistent multi-scale and multi-timestep feature maps from the denoising U-Net. We empirically demonstrate that these hyperfeatures exhibit high correlation with human perception in IQA tasks. Our method can be applied to any existing pretrained latent diffusion model and is straightforward to integrate. To the best of our knowledge, this paper is the first work on guiding diffusion model with perceptual features for NR-IQA. Extensive experiments on IQA datasets show that our method, LGDM, achieves state-of-the-art performance, underscoring the superior generalization capabilities of diffusion models for NR-IQA tasks.

Optimization · Zero-order and Black-box Optimization

Yao Shu, Qixin Zhang, Kun He, Zhongxiang Dai

Recently, zeroth-order (ZO) optimization plays an essential role in scenarios where gradient information is inaccessible or unaffordable, such as black-box systems and resource-constrained environments. While existing adaptive methods such as ZO-AdaMM have shown promise, they are fundamentally limited by their underutilization of moment information during optimization, usually resulting in underperforming convergence. To overcome these limitations, this paper introduces *Refined Adaptive Zeroth-Order Optimization* (R-AdaZO). Specifically, we first show the untapped variance reduction effect of first moment estimate on ZO gradient estimation, which improves the accuracy and stability of ZO updates. We then refine the second moment estimate based on these variance-reduced gradient estimates to better capture the geometry of the optimization landscape, enabling a more effective scaling of ZO updates. We present rigorous theoretical analysis to show **_(a)_** *the first analysis* to the variance reduction of first moment estimate in ZO optimization, **_(b)_** *the improved second moment estimates* with a more accurate approximation of its variance-free ideal, **_(c)_** *the first variance-aware convergence framework* for adaptive ZO methods, which may be of independent interest, and **_(d)_** *the faster convergence* of R-AdaZO than existing baselines like ZO-AdaMM. Our extensive experiments, including synthetic problems, black-box adversarial attack, and memory-efficient fine-tuning of large language models (LLMs), further verify the superior convergence of R-AdaZO, indicating that R-AdaZO offers an improved solution for real-world ZO optimization challenges.

Reinforcement Learning · Deep RL

Tao Wang, Ruipeng Zhang, Sicun Gao

Modern policy gradient algorithms, such as TRPO and PPO, outperform vanilla policy gradient in many RL tasks. Questioning the common belief that enforcing approximate trust regions leads to steady policy improvement in practice, we show that the more critical factor is the enhanced value estimation accuracy from more value update steps in each iteration. To demonstrate, we show that by simply increasing the number of value update steps per iteration, vanilla policy gradient itself can achieve performance comparable to or better than PPO in all the standard continuous control benchmark environments. Importantly, this simple change to vanilla policy gradient is significantly more robust to hyperparameter choices, opening up the possibility that RL algorithms may still become more effective and easier to use.

Probabilistic Methods · Gaussian Processes

Jihao Andreas Lin, Sebastian Ament, Maximilian Balandat, David Eriksson, Jose Miguel Hernandez-Lobato, Eytan Bakshy

Applying Gaussian processes (GPs) to very large datasets remains a challenge due to limited computational scalability. Matrix structures, such as the Kronecker product, can accelerate operations significantly, but their application commonly entails approximations or unrealistic assumptions. In particular, the most common path to creating a Kronecker-structured kernel matrix is by evaluating a product kernel on gridded inputs that can be expressed as a Cartesian product. However, this structure is lost if any observation is missing, breaking the Cartesian product structure, which frequently occurs in real-world data such as time series. To address this limitation, we propose leveraging latent Kronecker structure, by expressing the kernel matrix of observed values as the projection of a latent Kronecker product. In combination with iterative linear system solvers and pathwise conditioning, our method facilitates inference of exact GPs while requiring substantially fewer computational resources than standard iterative methods. We demonstrate that our method outperforms state-of-the-art sparse and variational GPs on real-world datasets with up to five million examples, including robotics, automated machine learning, and climate applications.

Applications · Everything Else

Prashanth Vijayaraghavan, Luyao Shi, Ehsan Degan, Vandana Mukherjee, Xin Zhang

Analog circuit topology synthesis is integral to Electronic Design Automation (EDA), enabling the automated creation of circuit structures tailored to specific design requirements. However, the vast design search space and strict constraint adherence make efficient synthesis challenging. Leveraging the versatility of Large Language Models (LLMs), we propose AUTOCIRCUIT-RL, a novel reinforcement learning (RL)-based framework for automated analog circuit synthesis. The framework operates in two phases: instruction tuning, where an LLM learns to generate circuit topologies from structured prompts encoding design constraints, and RL refinement, which further improves the instruction-tuned model using reward models that evaluate validity, efficiency, and output voltage. The refined model is then used directly to generate topologies that satisfy the design constraints. Empirical results show that AUTOCIRCUIT-RL generates ~12% more valid circuits and improves efficiency by ~14% compared to the best baselines, while reducing duplicate generation rates by ~38%. It achieves over 60% success in synthesizing valid circuits with limited training data, demonstrating strong generalization. These findings highlight the framework's effectiveness in scaling to complex circuits while maintaining efficiency and constraint adherence, marking a significant advancement in AI-driven circuit design.

Applications · Health / Medicine

Chuang Liu, Hongyan Xu, Yichao Cao, Xiu Su, Zhe Qu, Tianfa Li, Shan An, Haogang Zhu

Medical imaging faces significant challenges in single-domain generalization (SDG) due to the diversity of imaging devices and the variability among data collection centers. To address these challenges, we propose \textbf{TinyMIG}, a framework designed to transfer generalization capabilities from vision foundation models to medical imaging SDG. TinyMIG aims to enable lightweight specialized models to mimic the strong generalization capabilities of foundation models in terms of both global feature distribution and local fine-grained details during training. Specifically, for global feature distribution, we propose a Global Distribution Consistency Learning strategy that mimics the prior distributions of the foundation model layer by layer. For local fine-grained details, we further design a Localized Representation Alignment method, which promotes semantic alignment and generalization distillation between the specialized model and the foundation model. These mechanisms collectively enable the specialized model to achieve robust performance in diverse medical imaging scenarios. Extensive experiments on large-scale benchmarks demonstrate that TinyMIG, with extremely low computational cost, significantly outperforms state-of-the-art models, showcasing its superior SDG capabilities. All the code and model weights will be publicly available.

General Machine Learning · Evaluation

Chenyin Gao, Peter Gilbert, Larry Han

Standard conformal prediction ensures marginal coverage but consistently undercovers underrepresented groups, limiting its reliability for fair uncertainty quantification. Group fairness requires prediction sets to achieve a user-specified coverage level within each protected group. While group-wise conformal inference meets this requirement, it often produces excessively wide prediction sets due to limited sample sizes in underrepresented groups, highlighting a fundamental tradeoff between fairness and efficiency. To bridge this gap, we introduce Surrogate-Assisted Group-Clustered Conformal Inference (SAGCCI), a framework that improves efficiency through two key innovations: (1) clustering protected groups with similar conformal score distributions to enhance precision while maintaining fairness, and (2) deriving an efficient influence function that optimally integrates surrogate outcomes to construct tighter prediction sets. Theoretically, SAGCCI guarantees approximate group-conditional coverage in a doubly robust manner under mild convergence conditions, enabling flexible nuisance model estimation. Empirically, through simulations and an analysis of the phase 3 Moderna COVE COVID-19 vaccine trial, we demonstrate that SAGCCI outperforms existing methods, producing narrower prediction sets while maintaining valid group-conditional coverage, effectively balancing fairness and efficiency in uncertainty quantification.

Applications · Neuroscience, Cognitive Science

Belle Liu, Jacob I Sacks, Matthew Golub

Neural recording technologies now enable simultaneous recording of population activity across multiple brain regions, motivating the development of data-driven models of communication between recorded brain regions. Existing models can struggle to disentangle communication from the effects of unrecorded regions and local neural population dynamics. Here, we introduce Multi-Region Latent Factor Analysis via Dynamical Systems (MR-LFADS), a sequential variational autoencoder composed of region-specific recurrent networks. MR-LFADS features structured information bottlenecks, data-constrained communication, and unsupervised inference of unobserved inputs--features that specifically support disentangling of inter-regional communication, inputs from unobserved regions, and local population dynamics. MR-LFADS outperforms existing approaches at identifying communication across dozens of simulations of task-trained multi-region networks. Applied to large-scale electrophysiology, MR-LFADS predicts brain-wide effects of circuit perturbations that were not seen during model fitting. These validations on synthetic and real neural data suggest that MR-LFADS could serve as a powerful tool for uncovering the principles of brain-wide information processing.

Applications · Computer Vision

Xiaoshuai Hao, Lingdong Kong, Rong Yin, Pengwei Wang, Jing Zhang, Yunfeng Diao, Shu Zhao

Robust high-definition (HD) map construction is vital for autonomous driving, yet existing methods often struggle with incomplete multi-view camera data. This paper presents SafeMap, a novel framework specifically designed to ensure accuracy even when certain camera views are missing. SafeMap integrates two key components: the Gaussian-based Perspective View Reconstruction (G-PVR) module and the Distillation-based Bird’s-Eye-View (BEV) Correction (D-BEVC) module. G-PVR leverages prior knowledge of view importance to dynamically prioritize the most informative regions based on the relationships among available camera views. Furthermore, D-BEVC utilizes panoramic BEV features to correct the BEV representations derived from incomplete observations. Together, these components facilitate comprehensive data reconstruction and robust HD map generation. SafeMap is easy to implement and integrates seamlessly into existing systems, offering a plug-and-play solution for enhanced robustness. Experimental results demonstrate that SafeMap significantly outperforms previous methods in both complete and incomplete scenarios, highlighting its superior performance and resilience.

Applications · Chemistry, Physics, and Earth Sciences

Filippo Bigi, Marcel Langer, Michele Ceriotti

The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, have revolutionized the fields of computational chemistry and materials discovery.In this domain, rigorous enforcement of symmetry and conservation laws has traditionally been considered essential. For this reason, interatomic forces are usually computed as the derivatives of the potential energy, ensuring energy conservation. Several recent works have questioned this physically constrained approach, suggesting that directly predicting the forces yields a better trade-off between accuracy and computational efficiency -- and that energy conservation can be learned during training.This work investigates the applicability of such non-conservative models in microscopic simulations. We identify and demonstrate several fundamental issues, from ill-defined convergence of geometry optimization to instability in various types of molecular dynamics.Contrary to the case of rotational symmetry, energy conservation is hard to learn, monitor, and correct for.The best approach to exploit the acceleration afforded by direct force prediction might be to use it in tandem with a conservative model, reducing -- rather than eliminating -- the additional cost of backpropagation, but avoiding the pathological behavior associated with non-conservative forces.

Applications · Chemistry, Physics, and Earth Sciences

Filip Ekström Kelvinius, Oskar Andersson, Abhijith Parackal, Dong Qian, Rickard Armiento, Fredrik Lindsten

Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose a generative model, Wyckoff Diffusion (WyckoffDiff), which generates symmetry-based descriptions of crystals. This is enabled by considering a crystal structure representation that encodes all symmetry, and we design a novel neural network architecture which enables using this representation inside a discrete generative model framework. In addition to respecting symmetry by construction, the discrete nature of our model enables fast generation. We additionally present a new metric, Fréchet Wrenformer Distance, which captures the symmetry aspects of the materials generated, and we benchmark WyckoffDiff against recently proposed generative models for crystal generation. As a proof-of-concept study, we use WyckoffDiff to find new materials below the convex hull of thermodynamical stability.

Deep Learning · Large Language Models

Jacqueline Maasch, Alihan Hüyük, Xinnuo Xu, Aditya Nori, Javier Gonzalez

Causal reasoning and compositional reasoning are two core aspirations in AI. Measuring the extent of these behaviors requires principled evaluation methods. We explore a unified perspective that considers both behaviors simultaneously, termed *compositional causal reasoning* (CCR): the ability to infer how causal measures compose and, equivalently, how causal quantities propagate through graphs. We instantiate a framework for the systematic evaluation of CCR for the average treatment effect and the probability of necessity and sufficiency. As proof of concept, we demonstrate CCR evaluation for language models in the Llama, Phi, and GPT families. On a math word problem, our framework revealed a range of taxonomically distinct error patterns. CCR errors increased with the complexity of causal paths for all models except o1.

Deep Learning · Algorithms

Dahun Shin, Dongyeop Lee, Jinseok Chung, Namhoon Lee

Approximate second-order optimization methods often exhibit poorer generalization compared to first-order approaches. In this work, we look into this issue through the lens of the loss landscape and find that existing second-order methods tend to converge to sharper minima compared to SGD.In response, we propose Sassha, a novel second-order method designed to enhance generalization by explicitly reducing sharpness of the solution, while stabilizing the computation of approximate Hessians along the optimization trajectory.In fact, this sharpness minimization scheme is crafted also to accommodate lazy Hessian updates, so as to secure efficiency besides flatness.To validate its effectiveness, we conduct a wide range of standard deep learning experiments where Sassha demonstrates its outstanding generalization performance that is comparable to, and mostly better than, other methods.We provide a comprehensive set of analyses including convergence, robustness, stability, efficiency, and cost.

General Machine Learning · Kernel methods

Zonghao Chen, Masha Naslidnyk, Francois-Xavier Briol

This paper considers the challenging computational task of estimating nested expectations. Existing algorithms, such as nested Monte Carlo or multilevel Monte Carlo, are known to be consistent but require a large number of samples at both inner and outer levels to converge. Instead, we propose a novel estimator consisting of nested kernel quadrature estimators and we prove that it has a faster convergence rate than all baseline methods when the integrands have sufficient smoothness. We then demonstrate empirically that our proposed method does indeed require the fewest number of samples to estimate nested expectations over a range of real-world application areas from Bayesian optimisation to option pricing and health economics.

Deep Learning · Large Language Models

Edward Yeo, Yuxuan Tong, Xinyao Niu, Graham Neubig, Xiang Yue

Scaling inference compute has become a key driver of advanced reasoning in large language models (LLMs). A proven approach for scaling inference compute is to generate long chains-of-thought (CoTs), enabling models to engage in structured reasoning strategies such as backtracking and error correction. Reinforcement learning (RL) has emerged as a crucial method for developing these capabilities, yet the conditions under which long CoTs emerge remain unclear, and RL training requires careful design choices. In this study, we systematically investigate the underlying *mechanics of long CoT reasoning*—examining the factors that enable models to generate extended reasoning trajectories. Through extensive supervised fine-tuning (SFT) and RL experiments, we identify three key findings: 1) while SFT is not strictly necessary, it significantly simplifies training and improves efficiency; 2) reasoning capabilities tend to emerge with increased training compute but are not guaranteed, making reward shaping essential for stabilizing CoT length growth; and 3) scaling verifiable reward signals is critical for RL, and we find that leveraging noisy, web-extracted solutions with filtering mechanisms shows promising potential, particularly in out-of-distribution (OOD) reasoning tasks such as STEM problem-solving. These insights provide practical guidance for optimizing training strategies to enhance long CoT reasoning in LLMs.

Social Aspects · Accountability, Transparency, and Interpretability

Junwei Su, Chuan Wu

This paper studies the interplay between learning algorithms and graph structure for graph neural networks (GNNs). Existing theoretical studies on the learning dynamics of GNNs primarily focus on the convergence rates of learning algorithms under the interpolation regime (noise-free) and offer only a crude connection between these dynamics and the actual graph structure (e.g., maximum degree). This paper aims to bridge this gap by investigating the excessive risk (generalization performance) of learning algorithms in GNNs within the generalization regime (with noise). Specifically, we extend the conventional settings from the learning theory literature to the context of GNNs and examine how graph structure influences the performance of learning algorithms such as stochastic gradient descent (SGD) and Ridge regression. Our study makes several key contributions toward understanding the interplay between graph structure and learning in GNNs. First, we derive the excess risk profiles of SGD and Ridge regression in GNNs and connect these profiles to the graph structure through spectral graph theory. With this established framework, we further explore how different graph structures (regular vs. power-law) impact the performance of these algorithms through comparative analysis. Additionally, we extend our analysis to multi-layer linear GNNs, revealing an increasing non-isotropic effect on the excess risk profile, thereby offering new insights into the over-smoothing issue in GNNs from the perspective of learning algorithms. Our empirical results align with our theoretical predictions, \emph{collectively showcasing a coupling relation among graph structure, GNNs and learning algorithms, and providing insights on GNN algorithm design and selection in practice.}

Optimization

Yonathan Efroni, Ben Kretzu, Daniel Jiang, Jalaj Bhandari, Zheqing Zhu, Karen Ullrich

To date, the multi-objective optimization literature has mainly focused on conflicting objectives, studying the Pareto front, or requiring users to balance tradeoffs. Yet, in machine learning practice, there are many scenarios where such conflict does not take place. Recent findings from multi-task learning, reinforcement learning, and LLMs training show that diverse related tasks can enhance performance across objectives simultaneously. Despite this evidence, such phenomenon has not been examined from an optimization perspective. This leads to a lack of generic gradient-based methods that can scale to scenarios with a large number of related objectives. To address this gap, we introduce the Aligned Multi-Objective Optimization framework, propose new algorithms for this setting, and provide theoretical guarantees of its superior performance compared to naive approaches.

Deep Learning · Large Language Models

Yue Wang, Qizhou Wang, Feng Liu, Wei Huang, Yali Du, Xiaojiang Du, Bo Han

Large language model (LLM) unlearning has demonstrated its essential role in removing privacy and copyright-related responses, crucial for their legal and safe applications. However, the pursuit of complete unlearning often comes with substantial costs due to its compromises in their general functionality, leading to a notorious trade-off between unlearning and retention. It motivates this paper to explore enhanced unlearning schemes that can mitigate this trade-off. Specifically, we propose Gradient Rectified Unlearning (GRU), an improved framework that regulates the directions of gradient updates during the unlearning procedure such that their side impacts on other, unrelated responses can be minimized. GRU is easy and general to implement, demonstrating practical effectiveness across a variety of well-established unlearning benchmarks.

Position · Other

Jaeho Kim, Yunseok Lee, Seulki Lee

The peer review process in major artificial intelligence (AI) conferences faces unprecedented challenges with the surge of paper submissions (exceeding 10,000 submissions per venue), accompanied by growing concerns over review quality and reviewer responsibility. This position paper argues for **the need to transform the traditional one-way review system into a bi-directional feedback loop where authors evaluate review quality and reviewers earn formal accreditation, creating an accountability framework that promotes a sustainable, high-quality peer review system.** The current review system can be viewed as an interaction between three parties: the authors, reviewers, and system (i.e., conference), where we posit that all three parties share responsibility for the current problems. However, issues with authors can only be addressed through policy enforcement and detection tools, and ethical concerns can only be corrected through self-reflection. As such, this paper focuses on reforming reviewer accountability with systematic rewards through two key mechanisms: (1) a two-stage bi-directional review system that allows authors to evaluate reviews while minimizing retaliatory behavior, (2) a systematic reviewer reward system that incentivizes quality reviewing. We ask for the community's strong interest in these problems and the reforms that are needed to enhance the peer review process.

Theory · Learning Theory

Marko Medvedev, Kaifeng Lyu, Dingli Yu, Sanjeev Arora, Zhiyuan Li, Nati Srebro

Weak-to-Strong Generalization (Burns et al.,2024) is the phenomenon whereby a strong student, say GPT-4, learns a task from a weak teacher, say GPT-2, and ends up significantly outperforming the teacher. We show that this phenomenon does not require a complex and pretrained learner like GPT-4, can arise even in simple non-pretrained models, simply due to the size advantage of the student. But, we also show that there are inherint limits to the extent of such weak to strong generalization. We consider students and teachers that are random feature models, described by two-layer networks with a random and fixed bottom layer and trained top layer. A ‘weak’ teacher, with a small number of units (i.e. random features), is trained on the population, and a ‘strong’ student, with a much larger number of units (i.e. random features), is trained only on labels generated by the weak teacher. We demonstrate, prove, and understand how the student can outperform the teacher, even though trained only on data labeled by the teacher. We also explain how such weak-to-strong generalization is enabled by early stopping. We then show the quantitative limits of weak-to-strong generalization in this model, and in fact in a much broader class of models, for arbitrary teacher and student feature spaces and a broad class of learning rules, including when the student features are pre-trained or otherwise more informative. In particular, we show that in such models the student’serror can only approach zero if the teacher’s error approaches zero, and a strong student cannot “boost” a slightly-better-then-chance teacher to obtain a small error.