OpenRaiser/Intern-Atlas huggingface dataset:
DeepCAVE: A Visualization and Analysis Tool for Automated Machine Learning
Venue: Journal JMLR 2025
Year: 2025

Hyperparameter optimization (HPO), as a central paradigm of AutoML, is crucial for leveraging the full potential of machine learning (ML) models; yet its complexity poses challenges in understanding and debugging the optimization process. We present DeepCAVE, a tool for interactive visualization and analysis, providing insights into HPO. Through an interactive dashboard, researchers, data scientists, and ML engineers can explore various aspects of the HPO process and identify issues, untouched potentials, and new insights about the ML model being tuned. By empowering users with actionable insights, DeepCAVE contributes to the interpretability of HPO and ML on a design level and aims to foster the development of more robust and efficient methodologies in the future.
Interpretable Global Minima of Deep ReLU Neural Networks on Sequentially Separable Data
Venue: Journal JMLR 2025
Year: 2025

We explicitly construct zero loss neural network classifiers. We write the weight matrices and bias vectors in terms of cumulative parameters, which determine truncation maps acting recursively on input space. The configurations for the training data considered are (i) sufficiently small, well separated clusters corresponding to each class, and (ii) equivalence classes which are sequentially linearly separable. In the best case, for $Q$ classes of data in $\mathbb{R}^M$, global minimizers can be described with $Q(M+2)$ parameters.
Reward-Directed Score-Based Diffusion Models via q-Learning
Venue: Journal JMLR 2025
Year: 2025

We propose a new reinforcement learning (RL) formulation for training continuous-time score-based diffusion models for generative AI to generate samples that maximize reward functions while keeping the generated distributions close to the unknown target data distributions. Different from most existing studies, ours does not involve any pretrained model for the unknown score functions of the noise-perturbed data distributions, nor does it attempt to learn the score functions. Instead, we formulate the problem as entropy-regularized continuous-time RL and show that the optimal stochastic policy has a Gaussian distribution with a known covariance matrix. Based on this result, we parameterize the mean of Gaussian policies and develop an actor--critic type (little) q-learning algorithm to solve the RL problem. A key ingredient in our algorithm design is to obtain noisy observations from the unknown score function via a ratio estimator. Our formulation can also be adapted to solve pure score-matching and fine-tuning pretrained models. Numerically, we show the effectiveness of our approach by comparing its performance with two state-of-the-art RL methods that fine-tune pretrained models on several generative tasks including high-dimensional image generations. Finally, we discuss extensions of our RL formulation to probability flow ODE implementation of diffusion models and to conditional diffusion models.
Early Alignment in Two-Layer Networks Training is a Two-Edged Sword
Venue: Journal JMLR 2025
Year: 2025

Training neural networks with first order optimisation methods is at the core of the empirical success of deep learning. The scale of initialisation is a crucial factor, as small initialisations are generally associated to a feature learning regime, for which gradient descent is implicitly biased towards simple solutions. This work provides a general and quantitative description of the early alignment phase, originally introduced by Maennel et al. (2018). For small initialisation and one hidden ReLU layer networks, the early stage of the training dynamics leads to an alignment of the neurons towards key directions. This alignment induces a sparse representation of the network, which is directly related to the implicit bias of gradient flow at convergence. This sparsity inducing alignment however comes at the expense of difficulties in minimising the training objective: we also provide a simple data example for which overparameterised networks fail to converge towards global minima and only converge to a spurious stationary point instead.
Characterizing Dynamical Stability of Stochastic Gradient Descent in Overparameterized Learning
Venue: Journal JMLR 2025
Year: 2025

For overparameterized optimization tasks, such as those found in modern machine learning, global minima are generally not unique. In order to understand generalization in these settings, it is vital to study to which minimum an optimization algorithm converges. The possibility of having minima that are unstable under the dynamics imposed by the optimization algorithm limits the potential minima that the algorithm can find. In this paper, we characterize the global minima that are dynamically stable/unstable for both deterministic and stochastic gradient descent (SGD). In particular, we introduce a characteristic Lyapunov exponent that depends on the local dynamics around a global minimum and rigorously prove that the sign of this Lyapunov exponent determines whether SGD can accumulate at the respective global minimum.
Fine-grained Analysis and Faster Algorithms for Iteratively Solving Linear Systems
Venue: Journal JMLR 2025
Year: 2025

Despite being a key bottleneck in many machine learning tasks, the cost of solving large linear systems has proven challenging to quantify due to problem-dependent quantities such as condition numbers. To tackle this, we consider a fine-grained notion of complexity for solving linear systems, which is motivated by applications where the data exhibits low-dimensional structure, including spiked covariance models and kernel machines, and when the linear system is explicitly regularized, such as ridge regression. Concretely, let $κ_\ell$ be the ratio between the $\ell$th largest and the smallest singular value of $n\times n$ matrix $A$. We give a stochastic algorithm based on the Sketch-and-Project paradigm, that solves the linear system $Ax = b$, that is, finds $\bar{x}$ such that $\|A\bar{x} - b\| \le ε\|b\|$, in time $\bar O(κ_\ell\cdot n^2\log 1/ε)$, for any $\ell = O(n^{0.729})$. This is a direct improvement over preconditioned conjugate gradient, and it provides a stronger separation between stochastic linear solvers and algorithms accessing $A$ only through matrix-vector products. Our main technical contribution is the new analysis of the first and second moments of the random projection matrix that arises in Sketch-and-Project.
Hopfield-Fenchel-Young Networks: A Unified Framework for Associative Memory Retrieval
Venue: Journal JMLR 2025
Year: 2025

Associative memory models, such as Hopfield networks and their modern variants, have garnered renewed interest due to advancements in memory capacity and connections with self-attention in transformers. In this work, we introduce a unified framework-Hopfield-Fenchel-Young networks-which generalizes these models to a broader family of energy functions. Our energies are formulated as the difference between two Fenchel-Young losses: one, parameterized by a generalized entropy, defines the Hopfield scoring mechanism, while the other applies a post-transformation to the Hopfield output. By utilizing Tsallis and norm entropies, we derive end-to-end differentiable update rules that enable sparse transformations, uncovering new connections between loss margins, sparsity, and exact retrieval of single memory patterns. We further extend this framework to structured Hopfield networks using the SparseMAP transformation, allowing the retrieval of pattern associations rather than a single pattern. Our framework unifies and extends traditional and modern Hopfield networks and provides an energy minimization perspective for widely used post-transformations like $\ell_2$-normalization and layer normalization-all through suitable choices of Fenchel-Young losses and by using convex analysis as a building block. Finally, we validate our Hopfield-Fenchel-Young networks on diverse memory recall tasks, including free and sequential recall. Experiments on simulated data, image retrieval, multiple instance learning, and text rationalization demonstrate the effectiveness of our approach.
Revisiting Gradient Normalization and Clipping for Nonconvex SGD under Heavy-Tailed Noise: Necessity, Sufficiency, and Acceleration
Venue: Journal JMLR 2025
Year: 2025

Gradient clipping has long been considered essential for ensuring the convergence of Stochastic Gradient Descent (SGD) in the presence of heavy-tailed gradient noise. In this paper, we revisit this belief and explore whether gradient normalization can serve as an effective alternative or complement. We prove that, under individual smoothness assumptions, gradient normalization alone is sufficient to guarantee convergence of the nonconvex SGD. Moreover, when combined with clipping, it yields far better rates of convergence under more challenging noise distributions. We provide a unifying theory describing normalization-only, clipping-only, and combined approaches. Moving forward, we investigate existing variance-reduced algorithms, establishing that, in such a setting, normalization alone is sufficient for convergence. Finally, we present an accelerated variant that under second-order smoothness improves convergence. Our results provide theoretical insights and practical guidance for using normalization and clipping in nonconvex optimization with heavy-tailed noise.
Concentration of Cumulative Reward in Markov Decision Processes
Venue: Journal JMLR 2025
Year: 2025

In this paper, we investigate the concentration properties of cumulative reward in Markov Decision Processes (MDPs), focusing on both asymptotic and non-asymptotic settings. We introduce a unified approach to characterize reward concentration in MDPs, covering both infinite-horizon settings (i.e., average and discounted reward frameworks) and finite-horizon setting. Our asymptotic results include the law of large numbers, the central limit theorem, and the law of iterated logarithms, while our non-asymptotic bounds include Azuma-Hoeffding-type inequalities and a non-asymptotic version of the law of iterated logarithms. Additionally, we explore two key implications of our results. First, we analyze the sample path behavior of the difference in rewards between any two stationary policies. Second, we show that two alternative definitions of regret for learning policies proposed in the literature are rate-equivalent. Our proof techniques rely on a martingale decomposition of cumulative reward, properties of the solution to the policy evaluation fixed-point equation, and both asymptotic and non-asymptotic concentration results for martingale difference sequences.
On the Ability of Deep Networks to Learn Symmetries from Data: A Neural Kernel Theory
Venue: Journal JMLR 2025
Year: 2025

Symmetries (transformations by group actions) are present in many datasets, and leveraging them holds considerable promise for improving predictions in machine learning. In this work, we aim to understand when and how deep networks -- with standard architectures trained in a standard, supervised way -- learn symmetries from data. Inspired by real-world scenarios, we study a classification paradigm where data symmetries are only partially observed during training: some classes include all transformations of a cyclic group, while others -- only a subset. In the infinite-width limit, where kernel analogies apply, we derive a neural kernel theory of symmetry learning. The group-cyclic nature of the dataset allows us to analyze the Gram matrix of neural kernels in the Fourier domain; here we find a simple characterization of the generalization error as a function of class separation (signal) and class-orbit density (noise). This characterization reveals that generalization can only be successful when the local structure of the data prevails over its non-local, symmetry-induced structure, in the kernel space defined by the architecture. We extend our theoretical treatment to any finite group, including non-abelian groups. Our framework also applies to equivariant architectures (e.g., CNNs), and recovers their success in the special case where the architecture matches the inherent symmetry of the data. Empirically, our theory reproduces the generalization failure of finite-width networks (MLP, CNN, ViT) trained on partially observed versions of rotated-MNIST. We conclude that conventional deep networks lack a mechanism to learn symmetries that have not been explicitly embedded in their architecture a priori. Our framework could be extended to guide the design of architectures and training procedures able to learn symmetries from data.
Scaling Capability in Token Space: An Analysis of Large Vision Language Model
Venue: Journal JMLR 2025
Year: 2025

Large language models have demonstrated predictable scaling behaviors with respect to model parameters and training data. This study investigates whether a similar scaling relationship exist for vision-language models with respect to the number of vision tokens. A mathematical framework is developed to characterize a relationship between vision token number and the expected divergence of distance between vision-referencing sequences. The theoretical analysis reveals two distinct scaling regimes: sublinear scaling for less vision tokens and linear scaling for more vision tokens. This aligns with model performance relationships of the form \(S(n) \approx c / n^{α(n)}\), where the scaling exponent relates to the correlation structure between vision token representations. Empirical validations across multiple vision-language benchmarks show that model performance matches the prediction from scaling relationship. The findings contribute to understanding vision token scaling in transformers through a theoretical framework that complements empirical observations.
High-Rank Irreducible Cartesian Tensor Decomposition and Bases of Equivariant Spaces
Venue: Journal JMLR 2025
Year: 2025

Irreducible Cartesian tensors (ICTs) play a crucial role in the design of equivariant graph neural networks, as well as in theoretical chemistry and chemical physics. Meanwhile, the design space of available linear operations on tensors that preserve symmetry presents a significant challenge. The ICT decomposition and a basis of this equivariant space are difficult to obtain for high-rank tensors. After decades of research, Bonvicini (2024) has recently achieved an explicit ICT decomposition for $n=5$ with factorial time/space complexity. In this work we, for the first time, obtain decomposition matrices for ICTs up to rank $n=9$ with reduced and affordable complexity, by constructing what we call path matrices. The path matrices are obtained via performing chain-like contractions with Clebsch-Gordan matrices following the parentage scheme. We prove and leverage that the concatenation of path matrices is an orthonormal change-of-basis matrix between the Cartesian tensor product space and the spherical direct sum spaces. Furthermore, we identify a complete orthogonal basis for the equivariant space, rather than a spanning set (Pearce-Crump, 2023b), through this path matrices technique. Our method avoids the RREF algorithm and maintains a fully analytical derivation of each ICT decomposition matrix, thereby significantly improving the algorithm's speed to obtain arbitrary rank orthogonal ICT decomposition matrices and orthogonal equivariant bases. We further extend our result to the arbitrary tensor product and direct sum spaces, enabling free design between different spaces while keeping symmetry. The Python code is available at https://github.com/ShihaoShao-GH/ICT-decomposition-and-equivariant-bases, where the $n=6,\dots,9$ ICT decomposition matrices are obtained in 1s, 3s, 11s, and 4m32s on 28-core Intel(R) Xeon(R) Gold 6330 CPU @ 2.00GHz, respectively.
Optimizing Return Distributions with Distributional Dynamic Programming
Venue: Journal JMLR 2025
Year: 2025

We introduce distributional dynamic programming (DP) methods for optimizing statistical functionals of the return distribution, with standard reinforcement learning as a special case. Previous distributional DP methods could optimize the same class of expected utilities as classic DP. To go beyond, we combine distributional DP with stock augmentation, a technique previously introduced for classic DP in the context of risk-sensitive RL, where the MDP state is augmented with a statistic of the rewards obtained since the first time step. We find that a number of recently studied problems can be formulated as stock-augmented return distribution optimization, and we show that we can use distributional DP to solve them. We analyze distributional value and policy iteration, with bounds and a study of what objectives these distributional DP methods can or cannot optimize. We describe a number of applications outlining how to use distributional DP to solve different stock-augmented return distribution optimization problems, for example maximizing conditional value-at-risk, and homeostatic regulation. To highlight the practical potential of stock-augmented return distribution optimization and distributional DP, we introduce an agent that combines DQN and the core ideas of distributional DP, and empirically evaluate it for solving instances of the applications discussed.
Gradient Equilibrium in Online Learning: Theory and Applications
Venue: Journal JMLR 2025
Year: 2025

We present a new perspective on online learning that we refer to as gradient equilibrium: a sequence of iterates achieves gradient equilibrium if the average of gradients of losses along the sequence converges to zero. In general, this condition is not implied by, nor implies, sublinear regret. It turns out that gradient equilibrium is achievable by standard online learning methods such as gradient descent and mirror descent with constant step sizes (rather than decaying step sizes, as is usually required for no regret). Further, as we show through examples, gradient equilibrium translates into an interpretable and meaningful property in online prediction problems spanning regression, classification, quantile estimation, and others. Notably, we show that the gradient equilibrium framework can be used to develop a debiasing scheme for black-box predictions under arbitrary distribution shift, based on simple post hoc online descent updates. We also show that post hoc gradient updates can be used to calibrate predicted quantiles under distribution shift, and that the framework leads to unbiased Elo scores for pairwise preference prediction.
Fair Text Classification via Transferable Representations
Venue: Journal JMLR 2025
Year: 2025

Group fairness is a central research topic in text classification, where reaching fair treatment between sensitive groups (e.g., women and men) remains an open challenge. We propose an approach that extends the use of the Wasserstein Dependency Measure for learning unbiased neural text classifiers. Given the challenge of distinguishing fair from unfair information in a text encoder, we draw inspiration from adversarial training by inducing independence between representations learned for the target label and those for a sensitive attribute. We further show that Domain Adaptation can be efficiently leveraged to remove the need for access to the sensitive attributes in the dataset we cure. We provide both theoretical and empirical evidence that our approach is well-founded.
Optimal Denoising in Score-Based Generative Models: The Role of Data Regularity
Venue: Journal JMLR 2025
Year: 2025

Score-based generative models achieve state-of-the-art sampling performance by denoising a distribution perturbed by Gaussian noise. In this paper, we focus on a single deterministic denoising step, and compare the optimal denoiser for the quadratic loss, we name ''full-denoising'', to the alternative ''half-denoising'' introduced by Hyv{ä}rinen (2024). We show that looking at the performances in term of distance between distribution tells a more nuanced story, with different assumptions on the data leading to very different conclusions. We prove that half-denoising is better than full-denoising for regular enough densities, while full-denoising is better for singular densities such as mixtures of Dirac measures or densities supported on a low-dimensional subspace. In the latter case, we prove that full-denoising can alleviate the curse of dimensionality under a linear manifold hypothesis.
Towards Understanding Gradient Flow Dynamics of Homogeneous Neural Networks Beyond the Origin
Venue: Journal JMLR 2025
Year: 2025

Recent works exploring the training dynamics of homogeneous neural network weights under gradient flow with small initialization have established that in the early stages of training, the weights remain small and near the origin, but converge in direction. Building on this, the current paper studies the gradient flow dynamics of homogeneous neural networks with locally Lipschitz gradients, after they escape the origin. Insights gained from this analysis are used to characterize the first saddle point encountered by gradient flow after escaping the origin. Also, it is shown that for homogeneous feed-forward neural networks, under certain conditions, the sparsity structure emerging among the weights before the escape is preserved after escaping the origin and until reaching the next saddle point.
FusionBench: A Unified Library and Comprehensive Benchmark for Deep Model Fusion
Venue: Journal JMLR 2025
Year: 2025

Deep model fusion is an emerging technique that unifies the predictions or parameters of several deep neural networks into a single better-performing model in a cost-effective and data-efficient manner. Although a variety of deep model fusion techniques have been introduced, their evaluations tend to be inconsistent and often inadequate to validate their effectiveness and robustness. We present FusionBench, the first benchmark and a unified library designed specifically for deep model fusion. Our benchmark consists of multiple tasks, each with different settings of models and datasets. This variety allows us to compare fusion methods across different scenarios and model scales. Additionally, FusionBench serves as a unified library for easy implementation and testing of new fusion techniques. FusionBench is open source and actively maintained, with community contributions encouraged. Homepage https://github.com/tanganke/fusion_bench
Geometric Operator Learning with Optimal Transport
Venue: Journal JMLR 2025
Year: 2025

We propose integrating optimal transport (OT) into operator learning for partial differential equations (PDEs) on complex geometries. Classical geometric learning methods typically represent domains as meshes, graphs, or point clouds. Our approach generalizes discretized meshes to mesh density functions, formulating geometry embedding as an OT problem that maps these functions to a uniform density in a reference space. Compared to previous methods relying on interpolation or shared deformation, our OT-based method employs instance-dependent deformation, offering enhanced flexibility and effectiveness. For 3D simulations focused on surfaces, our OT-based neural operator embeds the surface geometry into a 2D parameterized latent space. By performing computations directly on this 2D representation of the surface manifold, it achieves significant computational efficiency gains compared to volumetric simulation. Experiments with Reynolds-averaged Navier-Stokes equations (RANS) on the ShapeNet-Car and DrivAerNet-Car datasets show that our method achieves better accuracy and also reduces computational expenses in terms of both time and memory usage compared to existing machine learning models. Additionally, our model demonstrates significantly improved accuracy on the FlowBench dataset, underscoring the benefits of employing instance-dependent deformation for datasets with highly variable geometries.