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Social Aspects · Accountability, Transparency, and Interpretability

Aditya Taparia, Som Sagar, Ransalu Senanayake

Understanding the inner representation of a neural network helps users improve models. Concept-based methods have become a popular choice for explaining deep neural networks post-hoc because, unlike most other explainable AI techniques, they can be used to test high-level visual "concepts" that are not directly related to feature attributes. For instance, the concept of "stripes" is important to classify an image as a zebra. Concept-based explanation methods, however, require practitioners to guess and manually collect multiple candidate concept image sets, making the process labor-intensive and prone to overlooking important concepts. Addressing this limitation, in this paper, we frame concept image set creation as an image generation problem. However, since naively using a standard generative model does not result in meaningful concepts, we devise a reinforcement learning-based preference optimization (RLPO) algorithm that fine-tunes a vision-language generative model from approximate textual descriptions of concepts. Through a series of experiments, we demonstrate our method's ability to efficiently and reliably articulate diverse concepts that are otherwise challenging to craft manually.

Deep Learning · Theory

Geonhui Yoo, Minhak Song, Chulhee Yun

When training deep neural networks with gradient descent, sharpness often increases---a phenomenon known as *progressive sharpening*---before saturating at the *edge of stability*. Although commonly observed in practice, the underlying mechanisms behind progressive sharpening remain poorly understood. In this work, we study this phenomenon using a minimalist model: a deep linear network with a single neuron per layer. We show that this simple model effectively captures the sharpness dynamics observed in recent empirical studies, offering a simple testbed to better understand neural network training. Moreover, we theoretically analyze how dataset properties, network depth, stochasticity of optimizers, and step size affect the degree of progressive sharpening in the minimalist model. We then empirically demonstrate how these theoretical insights extend to practical scenarios. This study offers a deeper understanding of sharpness dynamics in neural network training, highlighting the interplay between depth, training data, and optimizers.

Deep Learning · Algorithms

Taekyung Lee, Jaemoo Choi, Jaewoong Choi, Myungjoo Kang

Unpaired point cloud completion is crucial for real-world applications, where ground-truth data for complete point clouds are often unavailable. By learning a completion map from unpaired incomplete and complete point cloud data, this task avoids the reliance on paired datasets. In this paper, we propose the \textit{Unbalanced Optimal Transport Map for Unpaired Point Cloud Completion (\textbf{UOT-UPC})} model, which formulates the unpaired completion task as the (Unbalanced) Optimal Transport (OT) problem. Our method employs a Neural OT model learning the UOT map using neural networks. Our model is the first attempt to leverage UOT for unpaired point cloud completion, achieving competitive or superior performance on both single-category and multi-category benchmarks. In particular, our approach is especially robust under the class imbalance problem, which is frequently encountered in real-world unpaired point cloud completion scenarios.

Optimization · Zero-order and Black-box Optimization

Raja Sunkara, Ardhendu Tripathy

Applications such as engineering design often require us to optimize a black-box function, i.e., a system whose inner processing is not analytically known and whose gradients are not available. Practitioners often have a fixed budget for the number of function evaluations and the performance of an optimization algorithm is measured by its simple regret. In this paper, we study the class of ``Optimistic Optimization'' algorithms for black-box optimization that use a partitioning scheme for the domain. We develop algorithms that learn a good partitioning scheme and use flexible surrogate models such as neural networks in the optimization procedure. For multi-index functions on an $m$-dimensional subspace within $d$ dimensions, our algorithm attains $\tilde{O}(n^{-\beta / d})$ regret, where $\beta = 1 + \frac{d-m}{2m-1}$, as opposed to $\tilde{O}(n^{-1/d})$ for SequOOL, a state-of-the-art optimistic optimization algorithm. Our approach is competitive across a wide range of numerical benchmarks. Additionally, we introduce weight quantization in a large language model as a novel task for black-box optimization. Our approach improves the quality of Activation-aware Weight Quantization (AWQ) of the OPT-1.3B model, achieving an approximate 10\% improvement in performance relative to the best possible unquantized model.

General Machine Learning · Sequential, Network, and Time Series Modeling

Samidha Verma, Arushi Goyal, Ananya Mathur, Ankit Anand, Sayan Ranu

Graph Edit Distance (GED) is a widely used metric for measuring similarity between two graphs. Computing the optimal GED is NP-hard, leading to the development of various neural and non-neural heuristics. While neural methods have achieved improved approximation quality compared to non-neural approaches, they face significant challenges: (1) They require large amounts of ground truth data, which is itself NP-hard to compute. (2) They operate as black boxes, offering limited interpretability. (3) They lack cross-domain generalization, necessitating expensive retraining for each new dataset. We address these limitations with GRAIL, introducing a paradigm shift in this domain. Instead of training a neural model to predict GED, GRAIL employs a novel combination of large language models (LLMs) and automated prompt tuning to generate a *program* that is used to compute GED. This shift from predicting GED to generating programs imparts various advantages, including end-to-end interpretability and an autonomous self-evolutionary learning mechanism without ground-truth supervision. Extensive experiments on seven datasets confirm that GRAIL not only surpasses state-of-the-art GED approximation methods in prediction quality but also achieves robust cross-domain generalization across diverse graph distributions.

Deep Learning · Robustness

Bhavna Gopal, Huanrui Yang, Jingyang Zhang, Mark Horton, Yiran Chen

Adversarial training (AT) enhances neural network robustness. Typically, AT updates all trainable parameters, but can lead to overfitting and increased errors on clean data. Research suggests that fine-tuning specific parameters may be more effective; however, methods for identifying these essential parameters and establishing effective optimization objectives remain inadequately addressed. We present CLAT, an innovative adversarial fine-tuning algorithm that mitigates adversarial overfitting by integrating "criticality" into the training process. Instead of tuning the entire model, CLAT identifies and fine-tunes fewer parameters in robustness-critical layers—those predominantly learning non-robust features—while keeping the rest of the model fixed. Additionally, CLAT employs a dynamic layer selection process that adapts to changes in layer criticality during training. Empirical results demonstrate that CLAT can be seamlessly integrated with existing adversarial training methods, enhancing clean accuracy and adversarial robustness by over 2% compared to baseline approaches.

Deep Learning · Theory

Letong Hong, Zhangyang “Atlas” Wang

Maximal Update Parameterization ($\mu$P) has shown significant promise in allowing zero-shot hyperparameter transfer across neural network scales, reducing the prohibitive cost of hyperparameter tuning for large models. However, the theoretical foundation behind the observed approximate transferability of hyperparameters remains underexplored. Relying on a width-dominance regime, which ensures that as width grows, certain terms of the learning dynamics dominate, we establish the first fundamental separation of scales in $\mu$P between macro-variables (e.g. loss landscapes) and micro-variables (e.g. individual weights). Our formulation explains why hyperparameter tuning can be effectively performed in early training stages, i.e., \textit{early statistics effectively approximate global hyperparameter optima}, implying the potential to further reduce the training costs required for searching optimal hyperparameters. We further apply our main theory to explain an empirical deep learning phenomenon discovered independently by prior work.

Theory · Online Learning and Bandits

Rohan Deb, Mohammad Ghavamzadeh, Arindam Banerjee

Conservative Contextual Bandits (CCBs) address safety in sequential decision making by requiring that an agent's policy, along with minimizing regret, also satisfies a safety constraint: the performance is not worse than a baseline policy (e.g., the policy that the company has in production) by more than $(1+\alpha)$ factor. Prior work developed UCB-stylealgorithms for this problem in the multi-armed (Wu et al., 2016) and contextuallinear (Kazerouni et al., 2017) settings.However, in practice the cost of the armsis often a non-linear function, and therefore existing UCB algorithms are ineffective in such settings. In this paper, we consider CCBs beyond the linear case and develop two algorithms $\mathtt{C\text{-}SquareCB}$ and $\mathtt{C\text{-}FastCB}$, using Inverse Gap Weighting (IGW) based exploration and an online regression oracle. We show that the safety constraint is satisfied in high probability and that the regret for $\mathtt{C\text{-}SquareCB}$ is sub-linear in horizon $T$, while the the regret for $\mathtt{C\text{-}FastCB}$ is first-order and is sub-linear in $L^*$, the cumulative loss of the optimal policy. Subsequently, we use a neural network for function approximation and online gradient descent as the regression oracle to provide $\tilde{\mathcal{O}}\big(\sqrt{KT} + K/\alpha\big) $ and $\tilde{\mathcal{O}}\big(\sqrt{KL^*} + K (1 + 1/\alpha)\big)$ regret bounds respectively. Finally, we demonstrate the efficacy of our algorithms on real world data, and show that they significantly outperform the existing baseline while maintaining the performance guarantee.

Optimization · Non-Convex

Dimitris Oikonomou, Nicolas Loizou

Sharpness-Aware Minimization (SAM) has emerged as a powerful method for improving generalization in machine learning models by minimizing the sharpness of the loss landscape. However, despite its success, several important questions regarding the convergence properties of SAM in non-convex settings are still open, including the benefits of using normalization in the update rule, the dependence of the analysis on the restrictive bounded variance assumption, and the convergence guarantees under different sampling strategies. To address these questions, in this paper, we provide a unified analysis of SAM and its unnormalized variant (USAM) under one single flexible update rule (Unified SAM), and we present convergence results of the new algorithm under a relaxed and more natural assumption on the stochastic noise. Our analysis provides convergence guarantees for SAM under different step size selections for non-convex problems and functions that satisfy the Polyak-Lojasiewicz (PL) condition (a non-convex generalization of strongly convex functions). The proposed theory holds under the arbitrary sampling paradigm, which includes importance sampling as special case, allowing us to analyze variants of SAM that were never explicitly considered in the literature. Experiments validate the theoretical findings and further demonstrate the practical effectiveness of Unified SAM in training deep neural networks for image classification tasks.

Deep Learning · Everything Else

Vladimir Boza, Vladimir Macko

Neural networks are often challenging to work with due to their large size and complexity. To address this, various methods aim to reduce model size by sparsifying or decomposing weight matrices, such as magnitude pruning and low-rank or block-diagonal factorization. In this work, we present Double Sparse Factorization (DSF), where we factorize each weight matrix into two sparse matrices. Although solving this problem exactly is computationally infeasible, we propose an efficient heuristic based on alternating minimization via ADMM that achieves state-of-the-art results, enabling unprecedented sparsification of neural networks. For instance, in a one-shot pruning setting, our method can reduce the size of the LLaMA2-13B model by 50% while maintaining better performance than the dense LLaMA2-7B model. We also compare favorably with Optimal Brain Compression, the state-of-the-art layer-wise pruning approach for convolutional neural networks. Furthermore, accuracy improvements of our method persist even after further model fine-tuning.Code available at: https://github.com/usamec/double_sparse

Deep Learning · Robustness

Bing Sun, Jun Sun, Wei Zhao

Despite their advances and success, real-world deep neural networks are known to be vulnerable to adversarial attacks. Universal adversarial perturbation, an input-agnostic attack, poses a serious threat for them to be deployed in security-sensitive systems. In this case, a single universal adversarial perturbation deceives the model on a range of clean inputs without requiring input-specific optimization, which makes it particularly threatening. In this work, we observe that universal adversarial perturbations usually lead to abnormal entropy spectrum in hidden layers, which suggests that the prediction is dominated by a small number of ``feature'' in such cases (rather than democratically by many features). Inspired by this, we propose an efficient yet effective defense method for mitigating UAPs called \emph{Democratic Training} by performing entropy-based model enhancement to suppress the effect of the universal adversarial perturbations in a given model. \emph{Democratic Training} is evaluated with 7 neural networks trained on 5 benchmark datasets and 5 types of state-of-the-art universal adversarial attack methods. The results show that it effectively reduces the attack success rate, improves model robustness and preserves the model accuracy on clean samples.

Optimization · Non-Convex

Sueda Taner, Ziyi Wang, Christoph Studer

We introduce a novel class of regularization functions, called Cauchy–Schwarz (CS) regularizers, which can be designed to induce a wide range of properties in solution vectors of optimization problems. To demonstrate the versatility of CS regularizers, we derive regularization functions that promote discrete-valued vectors, eigenvectors of a given matrix, and orthogonal matrices. The resulting CS regularizers are simple, differentiable, and can be free of spurious stationary points, making them suitable for gradient-based solvers and large-scale optimization problems. In addition, CS regularizers automatically adapt to the appropriate scale, which is, for example, beneficial when discretizing the weights of neural networks. To demonstrate the efficacy of CS regularizers, we provide results for solving underdetermined systems of linear equations and weight quantization in neural networks. Furthermore, we discuss specializations, variations, and generalizations, which lead to an even broader class of new and possibly more powerful regularizers.

Deep Learning · Generative Models and Autoencoders

Jaemoo Choi, Yongxin Chen, Jaewoong Choi

Optimal Transport (OT) theory investigates the cost-minimizing transport map that moves a source distribution to a target distribution. Recently, several approaches have emerged for learning the optimal transport map for a given cost function using neural networks. We refer to these approaches as the OT Map. OT Map provides a powerful tool for diverse machine learning tasks, such as generative modeling and unpaired image-to-image translation. However, existing methods that utilize max-min optimization often experience training instability and sensitivity to hyperparameters. In this paper, we propose a novel method to improve stability and achieve a better approximation of the OT Map by exploiting displacement interpolation, dubbed Displacement Interpolation Optimal Transport Model (DIOTM). We derive the dual formulation of displacement interpolation at specific time $t$ and prove how these dual problems are related across time. This result allows us to utilize the entire trajectory of displacement interpolation in learning the OT Map. Our method improves the training stability and achieves superior results in estimating optimal transport maps. We demonstrate that DIOTM outperforms existing OT-based models on image-to-image translation tasks.

Silong Yong, Venkata Nagarjun Pudureddiyur Manivannan, Bernhard Kerbl, Zifu Wan, Simon Stepputtis, Katia Sycara, Yaqi Xie

Decomposing geometry, materials and lighting from a set of images, namely inverse rendering, has been a long-standing problem in computer vision and graphics. Recent advances in neural rendering enable photo-realistic and plausible inverse rendering results. The emergence of 3D Gaussian Splatting has boosted it to the next level by showing real-time rendering potentials. An intuitive finding is that the models used for inverse rendering do not take into account the dependency of opacity w.r.t. material properties, namely cross section, as suggested by optics. Therefore, we develop a novel approach that adds this dependency to the modeling itself. Inspired by radiative transfer, we augment the opacity term by introducing a neural network that takes as input material properties to provide modeling of cross section and a physically correct activation function. The gradients for material properties are therefore not only from color but also from opacity, facilitating a constraint for their optimization. Therefore, the proposed method incorporates more accurate physical properties compared to previous works. We implement our method into 3 different baselines that use Gaussian Splatting for inverse rendering and achieve significant improvements universally in terms of novel view synthesis and material modeling.

Theory · Deep Learning

Haoyuan Sun, Zihao Wu, Bo Xia, Pu Chang, Zibin Dong, Yifu Yuan, Yongzhe Chang, Xueqian Wang

The success of artificial neural networks (ANNs) hinges greatly on the judicious selection of an activation function, introducing non-linearity into network and enabling them to model sophisticated relationships in data. However, the search of activation functions has largely relied on empirical knowledge in the past, lacking theoretical guidance, which has hindered the identification of more effective activation functions. In this work, we offer a proper solution to such issue. Firstly, we theoretically demonstrate the existence of the worst activation function with boundary conditions (WAFBC) from the perspective of information entropy. Furthermore, inspired by the Taylor expansion form of information entropy functional, we propose the Entropy-based Activation Function Optimization (EAFO) methodology. EAFO methodology presents a novel perspective for designing static activation functions in deep neural networks and the potential of dynamically optimizing activation during iterative training. Utilizing EAFO methodology, we derive a novel activation function from ReLU, known as Correction Regularized ReLU (CRReLU). Experiments conducted with vision transformer and its variants on CIFAR-10, CIFAR-100 and ImageNet-1K datasets demonstrate the superiority of CRReLU over existing corrections of ReLU. Extensive empirical studies on task of large language model (LLM) fine-tuning, CRReLU exhibits superior performance compared to GELU, suggesting its broader potential for practical applications.

Yinqi Bai, Jie Wang, Lei Chen, Zhihai Wang, Yufei Kuang, Mingxuan Yuan, Jianye HAO, Feng Wu

The efficiency of Logic Optimization (LO) has become one of the key bottlenecks in chip design. To prompt efficient LO, previous studies propose using a key scoring function to predict and prune a large number of ineffective nodes of the LO heuristics. However, the existing scoring functions struggle to balance inference efficiency, interpretability, and generalization performance, which severely hinders their application to modern LO tools. To address this challenge, we propose a novel data-driven circuit symbolic learning framework, namely CMO, to learn lightweight, interpretable, and generalizable scoring functions. The major challenge of developing CMO is to discover symbolic functions that can well generalize to unseen circuits, i.e., the circuit symbolic generalization problem. Thus, the major technical contribution of CMO is the novel Graph Enhanced Symbolic Discovery framework, which distills dark knowledge from a well-designed Graph Neural Network (GNN) to enhance the generalization capability of the learned symbolic functions. To the best of our knowledge, CMO is *the first* graph-enhanced approach for discovering lightweight and interpretable symbolic functions that can well generalize to unseen circuits in LO. Experiments on three challenging circuit benchmarks show that the *interpretable* symbolic functions learned by CMO outperform previous state-of-the-art (SOTA) GPU-based and human-designed approaches in terms of *inference efficiency* and *generalization capability*. Moreover, we integrate CMO with the Mfs2 heuristic---one of the most time-consuming LO heuristics. The empirical results demonstrate that CMO significantly improves its efficiency while keeping comparable optimization performance when executed on a CPU-based machine, achieving up to 2.5× faster runtime.

Reinforcement Learning · Batch/Offline

Xianyuan Zhan, Xiangyu Zhu, Peng Cheng, Xiao Hu, Ziteng He, Hanfei Geng, Jichao Leng, Huiwen Zheng, Chenhui Liu, Tianshun Hong 等

The recent advances in information technology and artificial intelligence have fueled a rapid expansion of the data center (DC) industry worldwide, accompanied by an immense appetite for electricity to power the DCs. In a typical DC, around 30-40% of the energy is spent on the cooling system rather than on computer servers, posing a pressing need for developing new energy-saving optimization technologies for DC cooling systems. However, optimizing such real-world industrial systems faces numerous challenges, including but not limited to a lack of reliable simulation environments, limited historical data, and stringent safety and control robustness requirements. In this work, we present a novel physics-informed offline reinforcement learning (RL) framework for energy efficiency optimization of DC cooling systems. The proposed framework models the complex dynamical patterns and physical dependencies inside a server room using a purposely designed graph neural network architecture that is compliant with the fundamental time-reversal symmetry. Because of its well-behaved and generalizable state-action representations, the model enables sample-efficient and robust latent space offline policy learning using limited real-world operational data. Our framework has been successfully deployed and verified in a large-scale production DC for closed-loop control of its air-cooling units (ACUs). We conducted a total of 2000 hours of short and long-term experiments in the production DC environment. The results show that our method achieves 14-21% energy savings in the DC cooling system, without any violation of the safety or operational constraints. We have also conducted a comprehensive evaluation of our approach in a real-world DC testbed environment. Our results have demonstrated the significant potential of offline RL in solving a broad range of data-limited, safety-critical real-world industrial control problems.

Deep Learning · Other Representation Learning

Junqi Shi, Zhujia Chen, Hanfei Li, Qi Zhao, Ming Lu, Tong Chen, Zhan Ma

This work introduces NeuroQuant, a novel post-training quantization (PTQ) approach tailored to non-generalized Implicit Neural Representations for variable-rate Video Coding (INR-VC). Unlike existing methods that require extensive weight retraining for each target bitrate, we hypothesize that variable-rate coding can be achieved by adjusting quantization parameters (QPs) of pre-trained weights. Our study reveals that traditional quantization methods, which assume inter-layer independence, are ineffective for non-generalized INR-VC models due to significant dependencies across layers. To address this, we redefine variable-rate INR-VC as a mixed-precision quantization problem and establish a theoretical framework for sensitivity criteria aimed at simplified, fine-grained rate control. Additionally, we propose network-wise calibration and channel-wise quantization strategies to minimize quantization-induced errors, arriving at a unified formula for representation-oriented PTQ calibration. Our experimental evaluations demonstrate that NeuroQuant significantly outperforms existing techniques in varying bitwidth quantization and compression efficiency, accelerating encoding by up to eight times and enabling quantization down to INT2 with minimal reconstruction loss. This work introduces variable-rate INR-VC for the first time and lays a theoretical foundation for future research in rate-distortion optimization, advancing the field of video coding technology. The materialswill be available at https://github.com/Eric-qi/NeuroQuant.

Reinforcement Learning · Deep RL

Yinuo Wang, Wenxuan Wang, Xujie Song, Tong Liu, Yuming Yin, Liangfa Chen, Likun Wang, Jingliang Duan, Shengbo Li

The smoothness of control actions is a significant challenge faced by deep reinforcement learning (RL) techniques in solving optimal control problems. Existing RL-trained policies tend to produce non-smooth actions due to high-frequency input noise and unconstrained Lipschitz constants in neural networks. This article presents a Smooth ODE (SmODE) network capable of simultaneously addressing both causes of unsmooth control actions, thereby enhancing policy performance and robustness under noise condition. We first design a smooth ODE neuron with first-order low-pass filtering expression, which can dynamically filter out high frequency noises of hidden state by a learnable state-based system time constant. Additionally, we construct a state-based mapping function, $g$, and theoretically demonstrate its capacity to control the ODE neuron's Lipschitz constant. Then, based on the above neuronal structure design, we further advanced the SmODE network serving as RL policy approximators. This network is compatible with most existing RL algorithms, offering improved adaptability compared to prior approaches. Various experiments show that our SmODE network demonstrates superior anti-interference capabilities and smoother action outputs than the multi-layer perception and smooth network architectures like LipsNet.

Optimization · Learning for Optimization

Sirui Li, Wenbin Ouyang, Yining Ma, Cathy Wu

Long-horizon combinatorial optimization problems (COPs), such as the Flexible Job-Shop Scheduling Problem (FJSP), often involve complex, interdependent decisions over extended time frames, posing significant challenges for existing solvers. While Rolling Horizon Optimization (RHO) addresses this by decomposing problems into overlapping shorter-horizon subproblems, such overlap often involves redundant computations. In this paper, we present L-RHO, the first learning-guided RHO framework for COPs. L-RHO employs a neural network to intelligently fix variables that in hindsight did not need to be re-optimized, resulting in smaller and thus easier-to-solve subproblems. For FJSP, this means identifying operations with unchanged machine assignments between consecutive subproblems. Applied to FJSP, L-RHO accelerates RHO by up to 54\% while significantly improving solution quality, outperforming other heuristic and learning-based baselines. We also provide in-depth discussions and verify the desirable adaptability and generalization of L-RHO across numerous FJSP variates, distributions, online scenarios and benchmark instances. Moreover, we provide a theoretical analysis to elucidate the conditions under which learning is beneficial.