Daily Papers

Denoising-based generative models, particularly diffusion and flow matching algorithms, have achieved remarkable success. However, aligning their output distributions with complex downstream objectives, such as human preferences, compositional accuracy, or data compressibility, remains challenging. While reinforcement learning (RL) fine-tuning methods, inspired by advances in RL from human feedback (RLHF) for large language models, have been adapted to these generative frameworks, current RL approaches are suboptimal for diffusion models and offer limited flexibility in controlling alignment strength after fine-tuning. In this work, we reinterpret RL fine-tuning for diffusion models through the lens of stochastic differential equations and implicit reward conditioning. We introduce Reinforcement Learning Guidance (RLG), an inference-time method that adapts Classifier-Free Guidance (CFG) by combining the outputs of the base and RL fine-tuned models via a geometric average. Our theoretical analysis shows that RLG's guidance scale is mathematically equivalent to adjusting the KL-regularization coefficient in standard RL objectives, enabling dynamic control over the alignment-quality trade-off without further training. Extensive experiments demonstrate that RLG consistently improves the performance of RL fine-tuned models across various architectures, RL algorithms, and downstream tasks, including human preferences, compositional control, compressibility, and text rendering. Furthermore, RLG supports both interpolation and extrapolation, thereby offering unprecedented flexibility in controlling generative alignment. Our approach provides a practical and theoretically sound solution for enhancing and controlling diffusion model alignment at inference. The source code for RLG is publicly available at the Github: https://github.com/jinluo12345/Reinforcement-learning-guidance.

Recent Reinforcement Learning (RL) algorithms making use of Kullback-Leibler (KL) regularization as a core component have shown outstanding performance. Yet, only little is understood theoretically about why KL regularization helps, so far. We study KL regularization within an approximate value iteration scheme and show that it implicitly averages q-values. Leveraging this insight, we provide a very strong performance bound, the very first to combine two desirable aspects: a linear dependency to the horizon (instead of quadratic) and an error propagation term involving an averaging effect of the estimation errors (instead of an accumulation effect). We also study the more general case of an additional entropy regularizer. The resulting abstract scheme encompasses many existing RL algorithms. Some of our assumptions do not hold with neural networks, so we complement this theoretical analysis with an extensive empirical study.

Mixture of experts (MoE) has a well-principled finite mixture model construction for prediction, allowing the gating network (mixture weights) to learn from the predictors (explanatory variables) together with the experts' network (mixture component densities). We investigate the estimation properties of MoEs in a high-dimensional setting, where the number of predictors is much larger than the sample size, for which the literature lacks computational and especially theoretical results. We consider the class of finite MoE models with softmax gating functions and Gaussian regression experts, and focus on the theoretical properties of their l_1-regularized estimation via the Lasso. We provide a lower bound on the regularization parameter of the Lasso penalty that ensures an l_1-oracle inequality is satisfied by the Lasso estimator according to the Kullback--Leibler loss. We further state an l_1-ball oracle inequality for the l_1-penalized maximum likelihood estimator from the model selection.

Despite the widespread empirical success of ResNet, the generalization properties of deep ResNet are rarely explored beyond the lazy training regime. In this work, we investigate scaled ResNet in the limit of infinitely deep and wide neural networks, of which the gradient flow is described by a partial differential equation in the large-neural network limit, i.e., the mean-field regime. To derive the generalization bounds under this setting, our analysis necessitates a shift from the conventional time-invariant Gram matrix employed in the lazy training regime to a time-variant, distribution-dependent version. To this end, we provide a global lower bound on the minimum eigenvalue of the Gram matrix under the mean-field regime. Besides, for the traceability of the dynamic of Kullback-Leibler (KL) divergence, we establish the linear convergence of the empirical error and estimate the upper bound of the KL divergence over parameters distribution. Finally, we build the uniform convergence for generalization bound via Rademacher complexity. Our results offer new insights into the generalization ability of deep ResNet beyond the lazy training regime and contribute to advancing the understanding of the fundamental properties of deep neural networks.

Most models in machine learning contain at least one hyperparameter to control for model complexity. Choosing an appropriate set of hyperparameters is both crucial in terms of model accuracy and computationally challenging. In this work we propose an algorithm for the optimization of continuous hyperparameters using inexact gradient information. An advantage of this method is that hyperparameters can be updated before model parameters have fully converged. We also give sufficient conditions for the global convergence of this method, based on regularity conditions of the involved functions and summability of errors. Finally, we validate the empirical performance of this method on the estimation of regularization constants of L2-regularized logistic regression and kernel Ridge regression. Empirical benchmarks indicate that our approach is highly competitive with respect to state of the art methods.

Deep neural networks (DNNs) exhibit an exceptional capacity for generalization in practical applications. This work aims to capture the effect and benefits of depth for supervised learning via information-theoretic generalization bounds. We first derive two hierarchical bounds on the generalization error in terms of the Kullback-Leibler (KL) divergence or the 1-Wasserstein distance between the train and test distributions of the network internal representations. The KL divergence bound shrinks as the layer index increases, while the Wasserstein bound implies the existence of a layer that serves as a generalization funnel, which attains a minimal 1-Wasserstein distance. Analytic expressions for both bounds are derived under the setting of binary Gaussian classification with linear DNNs. To quantify the contraction of the relevant information measures when moving deeper into the network, we analyze the strong data processing inequality (SDPI) coefficient between consecutive layers of three regularized DNN models: Dropout, DropConnect, and Gaussian noise injection. This enables refining our generalization bounds to capture the contraction as a function of the network architecture parameters. Specializing our results to DNNs with a finite parameter space and the Gibbs algorithm reveals that deeper yet narrower network architectures generalize better in those examples, although how broadly this statement applies remains a question.

In the misspecified kernel ridge regression problem, researchers usually assume the underground true function f_{rho}^{*} in [H]^{s}, a less-smooth interpolation space of a reproducing kernel Hilbert space (RKHS) H for some sin (0,1). The existing minimax optimal results require |f_{rho}^{*}|_{L^{infty}}<infty which implicitly requires s > alpha_{0} where alpha_{0}in (0,1) is the embedding index, a constant depending on H. Whether the KRR is optimal for all sin (0,1) is an outstanding problem lasting for years. In this paper, we show that KRR is minimax optimal for any sin (0,1) when the H is a Sobolev RKHS.

The generalization capability of deep neural networks has been substantially improved by applying a wide spectrum of regularization methods, e.g., restricting function space, injecting randomness during training, augmenting data, etc. In this work, we propose a simple yet effective regularization method named progressive self-knowledge distillation (PS-KD), which progressively distills a model's own knowledge to soften hard targets (i.e., one-hot vectors) during training. Hence, it can be interpreted within a framework of knowledge distillation as a student becomes a teacher itself. Specifically, targets are adjusted adaptively by combining the ground-truth and past predictions from the model itself. We show that PS-KD provides an effect of hard example mining by rescaling gradients according to difficulty in classifying examples. The proposed method is applicable to any supervised learning tasks with hard targets and can be easily combined with existing regularization methods to further enhance the generalization performance. Furthermore, it is confirmed that PS-KD achieves not only better accuracy, but also provides high quality of confidence estimates in terms of calibration as well as ordinal ranking. Extensive experimental results on three different tasks, image classification, object detection, and machine translation, demonstrate that our method consistently improves the performance of the state-of-the-art baselines. The code is available at https://github.com/lgcnsai/PS-KD-Pytorch.

Many policy optimization approaches in reinforcement learning incorporate a Kullback-Leilbler (KL) divergence to the previous policy, to prevent the policy from changing too quickly. This idea was initially proposed in a seminal paper on Conservative Policy Iteration, with approximations given by algorithms like TRPO and Munchausen Value Iteration (MVI). We continue this line of work by investigating a generalized KL divergence -- called the Tsallis KL divergence -- which use the q-logarithm in the definition. The approach is a strict generalization, as q = 1 corresponds to the standard KL divergence; q > 1 provides a range of new options. We characterize the types of policies learned under the Tsallis KL, and motivate when q >1 could be beneficial. To obtain a practical algorithm that incorporates Tsallis KL regularization, we extend MVI, which is one of the simplest approaches to incorporate KL regularization. We show that this generalized MVI(q) obtains significant improvements over the standard MVI(q = 1) across 35 Atari games.

The kernel thinning (KT) algorithm of Dwivedi and Mackey (2021) compresses a probability distribution more effectively than independent sampling by targeting a reproducing kernel Hilbert space (RKHS) and leveraging a less smooth square-root kernel. Here we provide four improvements. First, we show that KT applied directly to the target RKHS yields tighter, dimension-free guarantees for any kernel, any distribution, and any fixed function in the RKHS. Second, we show that, for analytic kernels like Gaussian, inverse multiquadric, and sinc, target KT admits maximum mean discrepancy (MMD) guarantees comparable to or better than those of square-root KT without making explicit use of a square-root kernel. Third, we prove that KT with a fractional power kernel yields better-than-Monte-Carlo MMD guarantees for non-smooth kernels, like Laplace and Mat\'ern, that do not have square-roots. Fourth, we establish that KT applied to a sum of the target and power kernels (a procedure we call KT+) simultaneously inherits the improved MMD guarantees of power KT and the tighter individual function guarantees of target KT. In our experiments with target KT and KT+, we witness significant improvements in integration error even in 100 dimensions and when compressing challenging differential equation posteriors.

Policy gradient algorithms have been successfully applied to enhance the reasoning capabilities of large language models (LLMs). Despite the widespread use of Kullback-Leibler (KL) regularization in policy gradient algorithms to stabilize training, the systematic exploration of how different KL divergence formulations can be estimated and integrated into surrogate loss functions for online reinforcement learning (RL) presents a nuanced and systematically explorable design space. In this paper, we propose regularized policy gradient (RPG), a systematic framework for deriving and analyzing KL-regularized policy gradient methods in the online RL setting. We derive policy gradients and corresponding surrogate loss functions for objectives regularized by both forward and reverse KL divergences, considering both normalized and unnormalized policy distributions. Furthermore, we present derivations for fully differentiable loss functions as well as REINFORCE-style gradient estimators, accommodating diverse algorithmic needs. We conduct extensive experiments on RL for LLM reasoning using these methods, showing improved or competitive results in terms of training stability and performance compared to strong baselines such as GRPO, REINFORCE++, and DAPO. The code is available at https://github.com/complex-reasoning/RPG.

Sparse Autoencoders (SAEs) have emerged as a promising approach for interpreting neural network representations by learning sparse, human-interpretable features from dense activations. We investigate whether incorporating variational methods into SAE architectures can improve feature organization and interpretability. We introduce the Variational Sparse Autoencoder (vSAE), which replaces deterministic ReLU gating with stochastic sampling from learned Gaussian posteriors and incorporates KL divergence regularization toward a standard normal prior. Our hypothesis is that this probabilistic sampling creates dispersive pressure, causing features to organize more coherently in the latent space while avoiding overlap. We evaluate a TopK vSAE against a standard TopK SAE on Pythia-70M transformer residual stream activations using comprehensive benchmarks including SAE Bench, individual feature interpretability analysis, and global latent space visualization through t-SNE. The vSAE underperforms standard SAE across core evaluation metrics, though excels at feature independence and ablation metrics. The KL divergence term creates excessive regularization pressure that substantially reduces the fraction of living features, leading to observed performance degradation. While vSAE features demonstrate improved robustness, they exhibit many more dead features than baseline. Our findings suggest that naive application of variational methods to SAEs does not improve feature organization or interpretability.

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.

Recently, it has been observed that when representations are learnt in a way that encourages sparsity, improved performance is obtained on classification tasks. These methods involve combinations of activation functions, sampling steps and different kinds of penalties. To investigate the effectiveness of sparsity by itself, we propose the k-sparse autoencoder, which is an autoencoder with linear activation function, where in hidden layers only the k highest activities are kept. When applied to the MNIST and NORB datasets, we find that this method achieves better classification results than denoising autoencoders, networks trained with dropout, and RBMs. k-sparse autoencoders are simple to train and the encoding stage is very fast, making them well-suited to large problem sizes, where conventional sparse coding algorithms cannot be applied.

The asymptotically precise estimation of the generalization of kernel methods has recently received attention due to the parallels between neural networks and their associated kernels. However, prior works derive such estimates for training by kernel ridge regression (KRR), whereas neural networks are typically trained with gradient descent (GD). In the present work, we consider the training of kernels with a family of spectral algorithms specified by profile h(lambda), and including KRR and GD as special cases. Then, we derive the generalization error as a functional of learning profile h(lambda) for two data models: high-dimensional Gaussian and low-dimensional translation-invariant model. Under power-law assumptions on the spectrum of the kernel and target, we use our framework to (i) give full loss asymptotics for both noisy and noiseless observations (ii) show that the loss localizes on certain spectral scales, giving a new perspective on the KRR saturation phenomenon (iii) conjecture, and demonstrate for the considered data models, the universality of the loss w.r.t. non-spectral details of the problem, but only in case of noisy observation.

We study the conformal bootstrap of 1D CFTs on the straight Maldacena-Wilson line in 4D {cal N}=4 super-Yang-Mills theory. We introduce an improved truncation scheme with an 'OPE tail' approximation and use it to reproduce the 'bootstrability' results of Cavagli\`a et al. for the OPE-coefficients squared of the first three unprotected operators. For example, for the first OPE-coefficient squared at 't Hooft coupling (4pi)^2, linear-functional methods with two sum rules from integrated correlators give the rigorous result 0.294014873 pm 4.88 cdot 10^{-8}, whereas our methods give with machine-precision computations 0.294014228 pm 6.77 cdot 10^{-7}. For our numerical searches, we benchmark the Reinforcement Learning Soft Actor-Critic algorithm against an Interior Point Method algorithm (IPOPT) and comment on the merits of each algorithm.

For a parametric model of distributions, the closest distribution in the model to the true distribution located outside the model is considered. Measuring the closeness between two distributions with the Kullback-Leibler (K-L) divergence, the closest distribution is called the "information projection." The estimation risk of the maximum likelihood estimator (MLE) is defined as the expectation of K-L divergence between the information projection and the predictive distribution with plugged-in MLE. Here, the asymptotic expansion of the risk is derived up to n^{-2}-order, and the sufficient condition on the risk for the Bayes error rate between the true distribution and the information projection to be lower than a specified value is investigated. Combining these results, the "p-n criterion" is proposed, which determines whether the MLE is sufficiently close to the information projection for the given model and sample. In particular, the criterion for an exponential family model is relatively simple and can be used for a complex model with no explicit form of normalizing constant. This criterion can constitute a solution to the sample size or model acceptance problem. Use of the p-n criteria is demonstrated for two practical datasets. The relationship between the results and information criteria is also studied.

Reinforcement learning (RL) post-training is crucial for LLM alignment and reasoning, but existing policy-based methods, such as PPO and DPO, can fall short of fixing shortcuts inherited from pre-training. In this work, we introduce Qsharp, a value-based algorithm for KL-regularized RL that guides the reference policy using the optimal regularized Q function. We propose to learn the optimal Q function using distributional RL on an aggregated online dataset. Unlike prior value-based baselines that guide the model using unregularized Q-values, our method is theoretically principled and provably learns the optimal policy for the KL-regularized RL problem. Empirically, Qsharp outperforms prior baselines in math reasoning benchmarks while maintaining a smaller KL divergence to the reference policy. Theoretically, we establish a reduction from KL-regularized RL to no-regret online learning, providing the first bounds for deterministic MDPs under only realizability. Thanks to distributional RL, our bounds are also variance-dependent and converge faster when the reference policy has small variance. In sum, our results highlight Qsharp as an effective approach for post-training LLMs, offering both improved performance and theoretical guarantees. The code can be found at https://github.com/jinpz/q_sharp.

In this paper, we revisit the problem of sparse linear regression in the local differential privacy (LDP) model. Existing research in the non-interactive and sequentially local models has focused on obtaining the lower bounds for the case where the underlying parameter is 1-sparse, and extending such bounds to the more general k-sparse case has proven to be challenging. Moreover, it is unclear whether efficient non-interactive LDP (NLDP) algorithms exist. To address these issues, we first consider the problem in the epsilon non-interactive LDP model and provide a lower bound of Omega(sqrt{dklog d}{nepsilon}) on the ell_2-norm estimation error for sub-Gaussian data, where n is the sample size and d is the dimension of the space. We propose an innovative NLDP algorithm, the very first of its kind for the problem. As a remarkable outcome, this algorithm also yields a novel and highly efficient estimator as a valuable by-product. Our algorithm achieves an upper bound of O({dsqrt{k}{nepsilon}}) for the estimation error when the data is sub-Gaussian, which can be further improved by a factor of O(d) if the server has additional public but unlabeled data. For the sequentially interactive LDP model, we show a similar lower bound of Omega({sqrt{dk}{nepsilon}}). As for the upper bound, we rectify a previous method and show that it is possible to achieve a bound of O(ksqrt{d}{nepsilon}). Our findings reveal fundamental differences between the non-private case, central DP model, and local DP model in the sparse linear regression problem.

Black box optimisation of an unknown function from expensive and noisy evaluations is a ubiquitous problem in machine learning, academic research and industrial production. An abstraction of the problem can be formulated as a kernel based bandit problem (also known as Bayesian optimisation), where a learner aims at optimising a kernelized function through sequential noisy observations. The existing work predominantly assumes feedback is immediately available; an assumption which fails in many real world situations, including recommendation systems, clinical trials and hyperparameter tuning. We consider a kernel bandit problem under stochastically delayed feedback, and propose an algorithm with mathcal{O}(Gamma_k(T)T+E[tau]) regret, where T is the number of time steps, Gamma_k(T) is the maximum information gain of the kernel with T observations, and tau is the delay random variable. This represents a significant improvement over the state of the art regret bound of mathcal{O}(Gamma_k(T)T+E[tau]Gamma_k(T)) reported in Verma et al. (2022). In particular, for very non-smooth kernels, the information gain grows almost linearly in time, trivializing the existing results. We also validate our theoretical results with simulations.

Various tasks in data science are modeled utilizing the variational regularization approach, where manually selecting regularization parameters presents a challenge. The difficulty gets exacerbated when employing regularizers involving a large number of hyperparameters. To overcome this challenge, bilevel learning can be employed to learn such parameters from data. However, neither exact function values nor exact gradients with respect to the hyperparameters are attainable, necessitating methods that only rely on inexact evaluation of such quantities. State-of-the-art inexact gradient-based methods a priori select a sequence of the required accuracies and cannot identify an appropriate step size since the Lipschitz constant of the hypergradient is unknown. In this work, we propose an algorithm with backtracking line search that only relies on inexact function evaluations and hypergradients and show convergence to a stationary point. Furthermore, the proposed algorithm determines the required accuracy dynamically rather than manually selected before running it. Our numerical experiments demonstrate the efficiency and feasibility of our approach for hyperparameter estimation on a range of relevant problems in imaging and data science such as total variation and field of experts denoising and multinomial logistic regression. Particularly, the results show that the algorithm is robust to its own hyperparameters such as the initial accuracies and step size.

Incorporating expert demonstrations has empirically helped to improve the sample efficiency of reinforcement learning (RL). This paper quantifies theoretically to what extent this extra information reduces RL's sample complexity. In particular, we study the demonstration-regularized reinforcement learning that leverages the expert demonstrations by KL-regularization for a policy learned by behavior cloning. Our findings reveal that using N^{E} expert demonstrations enables the identification of an optimal policy at a sample complexity of order mathcal{O}(Poly(S,A,H)/(varepsilon^2 N^{E})) in finite and mathcal{O}(Poly(d,H)/(varepsilon^2 N^{E})) in linear Markov decision processes, where varepsilon is the target precision, H the horizon, A the number of action, S the number of states in the finite case and d the dimension of the feature space in the linear case. As a by-product, we provide tight convergence guarantees for the behaviour cloning procedure under general assumptions on the policy classes. Additionally, we establish that demonstration-regularized methods are provably efficient for reinforcement learning from human feedback (RLHF). In this respect, we provide theoretical evidence showing the benefits of KL-regularization for RLHF in tabular and linear MDPs. Interestingly, we avoid pessimism injection by employing computationally feasible regularization to handle reward estimation uncertainty, thus setting our approach apart from the prior works.

Generalized Category Discovery (GCD) aims to identify a mix of known and novel categories within unlabeled data sets, providing a more realistic setting for image recognition. Essentially, GCD needs to remember existing patterns thoroughly to recognize novel categories. Recent state-of-the-art method SimGCD transfers the knowledge from known-class data to the learning of novel classes through debiased learning. However, some patterns are catastrophically forgot during adaptation and thus lead to poor performance in novel categories classification. To address this issue, we propose a novel learning approach, LegoGCD, which is seamlessly integrated into previous methods to enhance the discrimination of novel classes while maintaining performance on previously encountered known classes. Specifically, we design two types of techniques termed as Local Entropy Regularization (LER) and Dual-views Kullback Leibler divergence constraint (DKL). The LER optimizes the distribution of potential known class samples in unlabeled data, thus ensuring the preservation of knowledge related to known categories while learning novel classes. Meanwhile, DKL introduces Kullback Leibler divergence to encourage the model to produce a similar prediction distribution of two view samples from the same image. In this way, it successfully avoids mismatched prediction and generates more reliable potential known class samples simultaneously. Extensive experiments validate that the proposed LegoGCD effectively addresses the known category forgetting issue across all datasets, eg, delivering a 7.74% and 2.51% accuracy boost on known and novel classes in CUB, respectively. Our code is available at: https://github.com/Cliffia123/LegoGCD.

We give an improved theoretical analysis of score-based generative modeling. Under a score estimate with small L^2 error (averaged across timesteps), we provide efficient convergence guarantees for any data distribution with second-order moment, by either employing early stopping or assuming smoothness condition on the score function of the data distribution. Our result does not rely on any log-concavity or functional inequality assumption and has a logarithmic dependence on the smoothness. In particular, we show that under only a finite second moment condition, approximating the following in reverse KL divergence in epsilon-accuracy can be done in tilde Oleft(d log (1/delta){epsilon}right) steps: 1) the variance-delta Gaussian perturbation of any data distribution; 2) data distributions with 1/delta-smooth score functions. Our analysis also provides a quantitative comparison between different discrete approximations and may guide the choice of discretization points in practice.

Knowledge distillation (KD) has been widely adopted to compress large language models (LLMs). Existing KD methods investigate various divergence measures including the Kullback-Leibler (KL), reverse Kullback-Leibler (RKL), and Jensen-Shannon (JS) divergences. However, due to limitations inherent in their assumptions and definitions, these measures fail to deliver effective supervision when few distribution overlap exists between the teacher and the student. In this paper, we show that the aforementioned KL, RKL, and JS divergences respectively suffer from issues of mode-averaging, mode-collapsing, and mode-underestimation, which deteriorates logits-based KD for diverse NLP tasks. We propose the Sinkhorn Knowledge Distillation (SinKD) that exploits the Sinkhorn distance to ensure a nuanced and precise assessment of the disparity between teacher and student distributions. Besides, profit by properties of the Sinkhorn metric, we can get rid of sample-wise KD that restricts the perception of divergence in each teacher-student sample pair. Instead, we propose a batch-wise reformulation to capture geometric intricacies of distributions across samples in the high-dimensional space. Comprehensive evaluation on GLUE and SuperGLUE, in terms of comparability, validity, and generalizability, highlights our superiority over state-of-the-art methods on all kinds of LLMs with encoder-only, encoder-decoder, and decoder-only architectures.

Stochastic Gradient Descent (SGD) stands as a cornerstone optimization algorithm with proven real-world empirical successes but relatively limited theoretical understanding. Recent research has illuminated a key factor contributing to its practical efficacy: the implicit regularization it instigates. Several studies have investigated the linear stability property of SGD in the vicinity of a stationary point as a predictive proxy for sharpness and generalization error in overparameterized neural networks (Wu et al., 2022; Jastrzebski et al., 2019; Cohen et al., 2021). In this paper, we delve deeper into the relationship between linear stability and sharpness. More specifically, we meticulously delineate the necessary and sufficient conditions for linear stability, contingent on hyperparameters of SGD and the sharpness at the optimum. Towards this end, we introduce a novel coherence measure of the loss Hessian that encapsulates pertinent geometric properties of the loss function that are relevant to the linear stability of SGD. It enables us to provide a simplified sufficient condition for identifying linear instability at an optimum. Notably, compared to previous works, our analysis relies on significantly milder assumptions and is applicable for a broader class of loss functions than known before, encompassing not only mean-squared error but also cross-entropy loss.

Image clustering is one of the most important computer vision applications, which has been extensively studied in literature. However, current clustering methods mostly suffer from lack of efficiency and scalability when dealing with large-scale and high-dimensional data. In this paper, we propose a new clustering model, called DEeP Embedded RegularIzed ClusTering (DEPICT), which efficiently maps data into a discriminative embedding subspace and precisely predicts cluster assignments. DEPICT generally consists of a multinomial logistic regression function stacked on top of a multi-layer convolutional autoencoder. We define a clustering objective function using relative entropy (KL divergence) minimization, regularized by a prior for the frequency of cluster assignments. An alternating strategy is then derived to optimize the objective by updating parameters and estimating cluster assignments. Furthermore, we employ the reconstruction loss functions in our autoencoder, as a data-dependent regularization term, to prevent the deep embedding function from overfitting. In order to benefit from end-to-end optimization and eliminate the necessity for layer-wise pretraining, we introduce a joint learning framework to minimize the unified clustering and reconstruction loss functions together and train all network layers simultaneously. Experimental results indicate the superiority and faster running time of DEPICT in real-world clustering tasks, where no labeled data is available for hyper-parameter tuning.

Variational Autoencoders (VAEs) have become a cornerstone in generative modeling and representation learning within machine learning. This paper explores a nuanced aspect of VAEs, focusing on interpreting the Kullback-Leibler (KL) Divergence, a critical component within the Evidence Lower Bound (ELBO) that governs the trade-off between reconstruction accuracy and regularization. Meanwhile, the KL Divergence enforces alignment between latent variable distributions and a prior imposing a structure on the overall latent space but leaves individual variable distributions unconstrained. The proposed method redefines the ELBO with a mixture of Gaussians for the posterior probability, introduces a regularization term to prevent variance collapse, and employs a PatchGAN discriminator to enhance texture realism. Implementation details involve ResNetV2 architectures for both the Encoder and Decoder. The experiments demonstrate the ability to generate realistic faces, offering a promising solution for enhancing VAE-based generative models.

Kullback-Leiber divergence has been widely used in Knowledge Distillation (KD) to compress Large Language Models (LLMs). Contrary to prior assertions that reverse Kullback-Leibler (RKL) divergence is mode-seeking and thus preferable over the mean-seeking forward Kullback-Leibler (FKL) divergence, this study empirically and theoretically demonstrates that neither mode-seeking nor mean-seeking properties manifest in KD for LLMs. Instead, RKL and FKL are found to share the same optimization objective and both converge after a sufficient number of epochs. However, due to practical constraints, LLMs are seldom trained for such an extensive number of epochs. Meanwhile, we further find that RKL focuses on the tail part of the distributions, while FKL focuses on the head part at the beginning epochs. Consequently, we propose a simple yet effective Adaptive Kullback-Leiber (AKL) divergence method, which adaptively allocates weights to combine FKL and RKL. Metric-based and GPT-4-based evaluations demonstrate that the proposed AKL outperforms the baselines across various tasks and improves the diversity and quality of generated responses.

We consider the problem of conformal prediction under covariate shift. Given labeled data from a source domain and unlabeled data from a covariate shifted target domain, we seek to construct prediction sets with valid marginal coverage in the target domain. Most existing methods require estimating the unknown likelihood ratio function, which can be prohibitive for high-dimensional data such as images. To address this challenge, we introduce the likelihood ratio regularized quantile regression (LR-QR) algorithm, which combines the pinball loss with a novel choice of regularization in order to construct a threshold function without directly estimating the unknown likelihood ratio. We show that the LR-QR method has coverage at the desired level in the target domain, up to a small error term that we can control. Our proofs draw on a novel analysis of coverage via stability bounds from learning theory. Our experiments demonstrate that the LR-QR algorithm outperforms existing methods on high-dimensional prediction tasks, including a regression task for the Communities and Crime dataset, an image classification task from the WILDS repository, and an LLM question-answering task on the MMLU benchmark.

We introduce a novel class of sample-based explanations we term high-dimensional representers, that can be used to explain the predictions of a regularized high-dimensional model in terms of importance weights for each of the training samples. Our workhorse is a novel representer theorem for general regularized high-dimensional models, which decomposes the model prediction in terms of contributions from each of the training samples: with positive (negative) values corresponding to positive (negative) impact training samples to the model's prediction. We derive consequences for the canonical instances of ell_1 regularized sparse models, and nuclear norm regularized low-rank models. As a case study, we further investigate the application of low-rank models in the context of collaborative filtering, where we instantiate high-dimensional representers for specific popular classes of models. Finally, we study the empirical performance of our proposed methods on three real-world binary classification datasets and two recommender system datasets. We also showcase the utility of high-dimensional representers in explaining model recommendations.

Finding the mode of a high dimensional probability distribution D is a fundamental algorithmic problem in statistics and data analysis. There has been particular interest in efficient methods for solving the problem when D is represented as a mixture model or kernel density estimate, although few algorithmic results with worst-case approximation and runtime guarantees are known. In this work, we significantly generalize a result of (LeeLiMusco:2021) on mode approximation for Gaussian mixture models. We develop randomized dimensionality reduction methods for mixtures involving a broader class of kernels, including the popular logistic, sigmoid, and generalized Gaussian kernels. As in Lee et al.'s work, our dimensionality reduction results yield quasi-polynomial algorithms for mode finding with multiplicative accuracy (1-epsilon) for any epsilon > 0. Moreover, when combined with gradient descent, they yield efficient practical heuristics for the problem. In addition to our positive results, we prove a hardness result for box kernels, showing that there is no polynomial time algorithm for finding the mode of a kernel density estimate, unless P = NP. Obtaining similar hardness results for kernels used in practice (like Gaussian or logistic kernels) is an interesting future direction.

We study the cost of overfitting in noisy kernel ridge regression (KRR), which we define as the ratio between the test error of the interpolating ridgeless model and the test error of the optimally-tuned model. We take an "agnostic" view in the following sense: we consider the cost as a function of sample size for any target function, even if the sample size is not large enough for consistency or the target is outside the RKHS. We analyze the cost of overfitting under a Gaussian universality ansatz using recently derived (non-rigorous) risk estimates in terms of the task eigenstructure. Our analysis provides a more refined characterization of benign, tempered and catastrophic overfitting (cf. Mallinar et al. 2022).

Reinforcement learning from human feedback (RLHF) aligns large language models (LLMs) by encouraging their generations to have high rewards, using a reward model trained on human preferences. To prevent the forgetting of pre-trained knowledge, RLHF usually incorporates a KL regularization; this forces the policy to remain close to its supervised fine-tuned initialization, though it hinders the reward optimization. To tackle the trade-off between KL and reward, in this paper we introduce a novel alignment strategy named Weight Averaged Rewarded Policies (WARP). WARP merges policies in the weight space at three distinct stages. First, it uses the exponential moving average of the policy as a dynamic anchor in the KL regularization. Second, it applies spherical interpolation to merge independently fine-tuned policies into a new enhanced one. Third, it linearly interpolates between this merged model and the initialization, to recover features from pre-training. This procedure is then applied iteratively, with each iteration's final model used as an advanced initialization for the next, progressively refining the KL-reward Pareto front, achieving superior rewards at fixed KL. Experiments with GEMMA policies validate that WARP improves their quality and alignment, outperforming other open-source LLMs.

Knowledge distillation (KD) has gained a lot of attention in the field of model compression for edge devices thanks to its effectiveness in compressing large powerful networks into smaller lower-capacity models. Online distillation, in which both the teacher and the student are learning collaboratively, has also gained much interest due to its ability to improve on the performance of the networks involved. The Kullback-Leibler (KL) divergence ensures the proper knowledge transfer between the teacher and student. However, most online KD techniques present some bottlenecks under the network capacity gap. By cooperatively and simultaneously training, the models the KL distance becomes incapable of properly minimizing the teacher's and student's distributions. Alongside accuracy, critical edge device applications are in need of well-calibrated compact networks. Confidence calibration provides a sensible way of getting trustworthy predictions. We propose BD-KD: Balancing of Divergences for online Knowledge Distillation. We show that adaptively balancing between the reverse and forward divergences shifts the focus of the training strategy to the compact student network without limiting the teacher network's learning process. We demonstrate that, by performing this balancing design at the level of the student distillation loss, we improve upon both performance accuracy and calibration of the compact student network. We conducted extensive experiments using a variety of network architectures and show improvements on multiple datasets including CIFAR-10, CIFAR-100, Tiny-ImageNet, and ImageNet. We illustrate the effectiveness of our approach through comprehensive comparisons and ablations with current state-of-the-art online and offline KD techniques.

Knowledge Distillation (KD) is a model-agnostic technique to improve model quality while having a fixed capacity budget. It is a commonly used technique for model compression, where a larger capacity teacher model with better quality is used to train a more compact student model with better inference efficiency. Through distillation, one hopes to benefit from student's compactness, without sacrificing too much on model quality. Despite the large success of knowledge distillation, better understanding of how it benefits student model's training dynamics remains under-explored. In this paper, we categorize teacher's knowledge into three hierarchical levels and study its effects on knowledge distillation: (1) knowledge of the `universe', where KD brings a regularization effect through label smoothing; (2) domain knowledge, where teacher injects class relationships prior to student's logit layer geometry; and (3) instance specific knowledge, where teacher rescales student model's per-instance gradients based on its measurement on the event difficulty. Using systematic analyses and extensive empirical studies on both synthetic and real-world datasets, we confirm that the aforementioned three factors play a major role in knowledge distillation. Furthermore, based on our findings, we diagnose some of the failure cases of applying KD from recent studies.

In this paper, we study the implicit regularization of stochastic gradient descent (SGD) through the lens of {\em dynamical stability} (Wu et al., 2018). We start by revising existing stability analyses of SGD, showing how the Frobenius norm and trace of Hessian relate to different notions of stability. Notably, if a global minimum is linearly stable for SGD, then the trace of Hessian must be less than or equal to 2/eta, where eta denotes the learning rate. By contrast, for gradient descent (GD), the stability imposes a similar constraint but only on the largest eigenvalue of Hessian. We then turn to analyze the generalization properties of these stable minima, focusing specifically on two-layer ReLU networks and diagonal linear networks. Notably, we establish the {\em equivalence} between these metrics of sharpness and certain parameter norms for the two models, which allows us to show that the stable minima of SGD provably generalize well. By contrast, the stability-induced regularization of GD is provably too weak to ensure satisfactory generalization. This discrepancy provides an explanation of why SGD often generalizes better than GD. Note that the learning rate (LR) plays a pivotal role in the strength of stability-induced regularization. As the LR increases, the regularization effect becomes more pronounced, elucidating why SGD with a larger LR consistently demonstrates superior generalization capabilities. Additionally, numerical experiments are provided to support our theoretical findings.

Variational inference (VI) seeks to approximate a target distribution pi by an element of a tractable family of distributions. Of key interest in statistics and machine learning is Gaussian VI, which approximates pi by minimizing the Kullback-Leibler (KL) divergence to pi over the space of Gaussians. In this work, we develop the (Stochastic) Forward-Backward Gaussian Variational Inference (FB-GVI) algorithm to solve Gaussian VI. Our approach exploits the composite structure of the KL divergence, which can be written as the sum of a smooth term (the potential) and a non-smooth term (the entropy) over the Bures-Wasserstein (BW) space of Gaussians endowed with the Wasserstein distance. For our proposed algorithm, we obtain state-of-the-art convergence guarantees when pi is log-smooth and log-concave, as well as the first convergence guarantees to first-order stationary solutions when pi is only log-smooth.

Learning from human feedback has been shown to improve text-to-image models. These techniques first learn a reward function that captures what humans care about in the task and then improve the models based on the learned reward function. Even though relatively simple approaches (e.g., rejection sampling based on reward scores) have been investigated, fine-tuning text-to-image models with the reward function remains challenging. In this work, we propose using online reinforcement learning (RL) to fine-tune text-to-image models. We focus on diffusion models, defining the fine-tuning task as an RL problem, and updating the pre-trained text-to-image diffusion models using policy gradient to maximize the feedback-trained reward. Our approach, coined DPOK, integrates policy optimization with KL regularization. We conduct an analysis of KL regularization for both RL fine-tuning and supervised fine-tuning. In our experiments, we show that DPOK is generally superior to supervised fine-tuning with respect to both image-text alignment and image quality.

Deep neural networks exploiting millions of parameters are nowadays the norm in deep learning applications. This is a potential issue because of the great amount of computational resources needed for training, and of the possible loss of generalization performance of overparametrized networks. We propose in this paper a method for learning sparse neural topologies via a regularization technique which identifies non relevant weights and selectively shrinks their norm, while performing a classic update for relevant ones. This technique, which is an improvement of classical weight decay, is based on the definition of a regularization term which can be added to any loss functional regardless of its form, resulting in a unified general framework exploitable in many different contexts. The actual elimination of parameters identified as irrelevant is handled by an iterative pruning algorithm. We tested the proposed technique on different image classification and Natural language generation tasks, obtaining results on par or better then competitors in terms of sparsity and metrics, while achieving strong models compression.

In this paper, we propose to use the general L^2-based Sobolev norms, i.e., H^s norms where sin R, to measure the data discrepancy due to noise in image processing tasks that are formulated as optimization problems. As opposed to a popular trend of developing regularization methods, we emphasize that an implicit regularization effect can be achieved through the class of Sobolev norms as the data-fitting term. Specifically, we analyze that the implicit regularization comes from the weights that the H^s norm imposes on different frequency contents of an underlying image. We further analyze the underlying noise assumption of using the Sobolev norm as the data-fitting term from a Bayesian perspective, build the connections with the Sobolev gradient-based methods and discuss the preconditioning effects on the convergence rate of the gradient descent algorithm, leading to a better understanding of functional spaces/metrics and the optimization process involved in image processing. Numerical results in full waveform inversion, image denoising and deblurring demonstrate the implicit regularization effects.

Over-parameterized deep networks trained using gradient-based optimizers are a popular choice for solving classification and ranking problems. Without appropriately tuned ell_2 regularization or weight decay, such networks have the tendency to make output scores (logits) and network weights large, causing training loss to become too small and the network to lose its adaptivity (ability to move around) in the parameter space. Although regularization is typically understood from an overfitting perspective, we highlight its role in making the network more adaptive and enabling it to escape more easily from weights that generalize poorly. To provide such a capability, we propose a method called Logit Attenuating Weight Normalization (LAWN), that can be stacked onto any gradient-based optimizer. LAWN controls the logits by constraining the weight norms of layers in the final homogeneous sub-network. Empirically, we show that the resulting LAWN variant of the optimizer makes a deep network more adaptive to finding minimas with superior generalization performance on large-scale image classification and recommender systems. While LAWN is particularly impressive in improving Adam, it greatly improves all optimizers when used with large batch sizes

The emergence of Kolmogorov-Arnold Networks (KANs) has sparked significant interest and debate within the scientific community. This paper explores the application of KANs in the domain of computer vision (CV). We examine the convolutional version of KANs, considering various nonlinearity options beyond splines, such as Wavelet transforms and a range of polynomials. We propose a parameter-efficient design for Kolmogorov-Arnold convolutional layers and a parameter-efficient finetuning algorithm for pre-trained KAN models, as well as KAN convolutional versions of self-attention and focal modulation layers. We provide empirical evaluations conducted on MNIST, CIFAR10, CIFAR100, Tiny ImageNet, ImageNet1k, and HAM10000 datasets for image classification tasks. Additionally, we explore segmentation tasks, proposing U-Net-like architectures with KAN convolutions, and achieving state-of-the-art results on BUSI, GlaS, and CVC datasets. We summarized all of our findings in a preliminary design guide of KAN convolutional models for computer vision tasks. Furthermore, we investigate regularization techniques for KANs. All experimental code and implementations of convolutional layers and models, pre-trained on ImageNet1k weights are available on GitHub via this https://github.com/IvanDrokin/torch-conv-kan

It is believed that in knowledge distillation (KD), the role of the teacher is to provide an estimate for the unknown Bayes conditional probability distribution (BCPD) to be used in the student training process. Conventionally, this estimate is obtained by training the teacher using maximum log-likelihood (MLL) method. To improve this estimate for KD, in this paper we introduce the concept of conditional mutual information (CMI) into the estimation of BCPD and propose a novel estimator called the maximum CMI (MCMI) method. Specifically, in MCMI estimation, both the log-likelihood and CMI of the teacher are simultaneously maximized when the teacher is trained. Through Eigen-CAM, it is further shown that maximizing the teacher's CMI value allows the teacher to capture more contextual information in an image cluster. Via conducting a thorough set of experiments, we show that by employing a teacher trained via MCMI estimation rather than one trained via MLL estimation in various state-of-the-art KD frameworks, the student's classification accuracy consistently increases, with the gain of up to 3.32\%. This suggests that the teacher's BCPD estimate provided by MCMI method is more accurate than that provided by MLL method. In addition, we show that such improvements in the student's accuracy are more drastic in zero-shot and few-shot settings. Notably, the student's accuracy increases with the gain of up to 5.72\% when 5\% of the training samples are available to the student (few-shot), and increases from 0\% to as high as 84\% for an omitted class (zero-shot). The code is available at https://github.com/iclr2024mcmi/ICLRMCMI.

Penalizing the nuclear norm of a function's Jacobian encourages it to locally behave like a low-rank linear map. Such functions vary locally along only a handful of directions, making the Jacobian nuclear norm a natural regularizer for machine learning problems. However, this regularizer is intractable for high-dimensional problems, as it requires computing a large Jacobian matrix and taking its singular value decomposition. We show how to efficiently penalize the Jacobian nuclear norm using techniques tailor-made for deep learning. We prove that for functions parametrized as compositions f = g circ h, one may equivalently penalize the average squared Frobenius norm of Jg and Jh. We then propose a denoising-style approximation that avoids the Jacobian computations altogether. Our method is simple, efficient, and accurate, enabling Jacobian nuclear norm regularization to scale to high-dimensional deep learning problems. We complement our theory with an empirical study of our regularizer's performance and investigate applications to denoising and representation learning.

Recently, contrastive learning has found impressive success in advancing the state of the art in solving various machine learning tasks. However, the existing generalization analysis is very limited or even not meaningful. In particular, the existing generalization error bounds depend linearly on the number k of negative examples while it was widely shown in practice that choosing a large k is necessary to guarantee good generalization of contrastive learning in downstream tasks. In this paper, we establish novel generalization bounds for contrastive learning which do not depend on k, up to logarithmic terms. Our analysis uses structural results on empirical covering numbers and Rademacher complexities to exploit the Lipschitz continuity of loss functions. For self-bounding Lipschitz loss functions, we further improve our results by developing optimistic bounds which imply fast rates in a low noise condition. We apply our results to learning with both linear representation and nonlinear representation by deep neural networks, for both of which we derive Rademacher complexity bounds to get improved generalization bounds.

We characterize the statistical efficiency of knowledge transfer through n samples from a teacher to a probabilistic student classifier with input space mathcal S over labels mathcal A. We show that privileged information at three progressive levels accelerates the transfer. At the first level, only samples with hard labels are known, via which the maximum likelihood estimator attains the minimax rate {|{mathcal S||{mathcal A}|}/{n}}. The second level has the teacher probabilities of sampled labels available in addition, which turns out to boost the convergence rate lower bound to {{|{mathcal S}||{mathcal A}|}/{n}}. However, under this second data acquisition protocol, minimizing a naive adaptation of the cross-entropy loss results in an asymptotically biased student. We overcome this limitation and achieve the fundamental limit by using a novel empirical variant of the squared error logit loss. The third level further equips the student with the soft labels (complete logits) on {mathcal A} given every sampled input, thereby provably enables the student to enjoy a rate {|{mathcal S}|}/{n} free of |{mathcal A}|. We find any Kullback-Leibler divergence minimizer to be optimal in the last case. Numerical simulations distinguish the four learners and corroborate our theory.

Representations learned via self-supervised learning (SSL) can be susceptible to dimensional collapse, where the learned representation subspace is of extremely low dimensionality and thus fails to represent the full data distribution and modalities. Dimensional collapse also known as the "underfilling" phenomenon is one of the major causes of degraded performance on downstream tasks. Previous work has investigated the dimensional collapse problem of SSL at a global level. In this paper, we demonstrate that representations can span over high dimensional space globally, but collapse locally. To address this, we propose a method called local dimensionality regularization (LDReg). Our formulation is based on the derivation of the Fisher-Rao metric to compare and optimize local distance distributions at an asymptotically small radius for each data point. By increasing the local intrinsic dimensionality, we demonstrate through a range of experiments that LDReg improves the representation quality of SSL. The results also show that LDReg can regularize dimensionality at both local and global levels.

In deep learning, often the training process finds an interpolator (a solution with 0 training loss), but the test loss is still low. This phenomenon, known as benign overfitting, is a major mystery that received a lot of recent attention. One common mechanism for benign overfitting is implicit regularization, where the training process leads to additional properties for the interpolator, often characterized by minimizing certain norms. However, even for a simple sparse linear regression problem y = beta^{*top} x +xi with sparse beta^*, neither minimum ell_1 or ell_2 norm interpolator gives the optimal test loss. In this work, we give a different parametrization of the model which leads to a new implicit regularization effect that combines the benefit of ell_1 and ell_2 interpolators. We show that training our new model via gradient descent leads to an interpolator with near-optimal test loss. Our result is based on careful analysis of the training dynamics and provides another example of implicit regularization effect that goes beyond norm minimization.

In the era of proliferation of large language and image generation models, the phenomenon of "model collapse" refers to the situation whereby as a model is trained recursively on data generated from previous generations of itself over time, its performance degrades until the model eventually becomes completely useless, i.e the model collapses. In this work, we study this phenomenon in the setting of high-dimensional regression and obtain analytic formulae which quantitatively outline this phenomenon in a broad range of regimes. In the special case of polynomial decaying spectral and source conditions, we obtain modified scaling laws which exhibit new crossover phenomena from fast to slow rates. We also propose a simple strategy based on adaptive regularization to mitigate model collapse. Our theoretical results are validated with experiments.

Smoothness and low dimensional structures play central roles in improving generalization and stability in learning and statistics. This work combines techniques from semi-infinite constrained learning and manifold regularization to learn representations that are globally smooth on a manifold. To do so, it shows that under typical conditions the problem of learning a Lipschitz continuous function on a manifold is equivalent to a dynamically weighted manifold regularization problem. This observation leads to a practical algorithm based on a weighted Laplacian penalty whose weights are adapted using stochastic gradient techniques. It is shown that under mild conditions, this method estimates the Lipschitz constant of the solution, learning a globally smooth solution as a byproduct. Experiments on real world data illustrate the advantages of the proposed method relative to existing alternatives.

Motivated by the problem of fast processing of attention matrices, we study fast algorithms for computing matrix-vector products for asymmetric Gaussian Kernel matrices Kin R^{ntimes n}. K's columns are indexed by a set of n keys k_1,k_2ldots, k_nin R^d, rows by a set of n queries q_1,q_2,ldots,q_nin R^d , and its i,j entry is K_{ij} = e^{-|q_i-k_j|_2^2/2sigma^2} for some bandwidth parameter sigma>0. Given a vector xin R^n and error parameter epsilon>0, our task is to output a yin R^n such that |Kx-y|_2leq epsilon |x|_2 in time subquadratic in n and linear in d. Our algorithms rely on the following modelling assumption about the matrices K: the sum of the entries of K scales linearly in n, as opposed to worst case quadratic growth. We validate this assumption experimentally, for Gaussian kernel matrices encountered in various settings such as fast attention computation in LLMs. We obtain the first subquadratic-time algorithm that works under this assumption, for unrestricted vectors.

Knowledge distillation is classically a procedure where a neural network is trained on the output of another network along with the original targets in order to transfer knowledge between the architectures. The special case of self-distillation, where the network architectures are identical, has been observed to improve generalization accuracy. In this paper, we consider an iterative variant of self-distillation in a kernel regression setting, in which successive steps incorporate both model outputs and the ground-truth targets. This allows us to provide the first theoretical results on the importance of using the weighted ground-truth targets in self-distillation. Our focus is on fitting nonlinear functions to training data with a weighted mean square error objective function suitable for distillation, subject to ell_2 regularization of the model parameters. We show that any such function obtained with self-distillation can be calculated directly as a function of the initial fit, and that infinite distillation steps yields the same optimization problem as the original with amplified regularization. Furthermore, we provide a closed form solution for the optimal choice of weighting parameter at each step, and show how to efficiently estimate this weighting parameter for deep learning and significantly reduce the computational requirements compared to a grid search.

The trade-off between regret and computational cost is a fundamental problem for online kernel regression, and previous algorithms worked on the trade-off can not keep optimal regret bounds at a sublinear computational complexity. In this paper, we propose two new algorithms, AOGD-ALD and NONS-ALD, which can keep nearly optimal regret bounds at a sublinear computational complexity, and give sufficient conditions under which our algorithms work. Both algorithms dynamically maintain a group of nearly orthogonal basis used to approximate the kernel mapping, and keep nearly optimal regret bounds by controlling the approximate error. The number of basis depends on the approximate error and the decay rate of eigenvalues of the kernel matrix. If the eigenvalues decay exponentially, then AOGD-ALD and NONS-ALD separately achieves a regret of O(L(f)) and O(d_{eff}(mu)T) at a computational complexity in O(ln^2{T}). If the eigenvalues decay polynomially with degree pgeq 1, then our algorithms keep the same regret bounds at a computational complexity in o(T) in the case of p>4 and pgeq 10, respectively. L(f) is the cumulative losses of f and d_{eff}(mu) is the effective dimension of the problem. The two regret bounds are nearly optimal and are not comparable.

Kernel methods are widely used in machine learning, especially for classification problems. However, the theoretical analysis of kernel classification is still limited. This paper investigates the statistical performances of kernel classifiers. With some mild assumptions on the conditional probability eta(x)=P(Y=1mid X=x), we derive an upper bound on the classification excess risk of a kernel classifier using recent advances in the theory of kernel regression. We also obtain a minimax lower bound for Sobolev spaces, which shows the optimality of the proposed classifier. Our theoretical results can be extended to the generalization error of overparameterized neural network classifiers. To make our theoretical results more applicable in realistic settings, we also propose a simple method to estimate the interpolation smoothness of 2eta(x)-1 and apply the method to real datasets.

Sampling from diffusion models involves a slow iterative process that hinders their practical deployment, especially for interactive applications. To accelerate generation speed, recent approaches distill a multi-step diffusion model into a single-step student generator via variational score distillation, which matches the distribution of samples generated by the student to the teacher's distribution. However, these approaches use the reverse Kullback-Leibler (KL) divergence for distribution matching which is known to be mode seeking. In this paper, we generalize the distribution matching approach using a novel f-divergence minimization framework, termed f-distill, that covers different divergences with different trade-offs in terms of mode coverage and training variance. We derive the gradient of the f-divergence between the teacher and student distributions and show that it is expressed as the product of their score differences and a weighting function determined by their density ratio. This weighting function naturally emphasizes samples with higher density in the teacher distribution, when using a less mode-seeking divergence. We observe that the popular variational score distillation approach using the reverse-KL divergence is a special case within our framework. Empirically, we demonstrate that alternative f-divergences, such as forward-KL and Jensen-Shannon divergences, outperform the current best variational score distillation methods across image generation tasks. In particular, when using Jensen-Shannon divergence, f-distill achieves current state-of-the-art one-step generation performance on ImageNet64 and zero-shot text-to-image generation on MS-COCO. Project page: https://research.nvidia.com/labs/genair/f-distill

Loss of plasticity is a phenomenon where neural networks become more difficult to train during the course of learning. Continual learning algorithms seek to mitigate this effect by sustaining good predictive performance while maintaining network trainability. We develop new techniques for improving continual learning by first reconsidering how initialization can ensure trainability during early phases of learning. From this perspective, we derive new regularization strategies for continual learning that ensure beneficial initialization properties are better maintained throughout training. In particular, we investigate two new regularization techniques for continual learning: (i) Wasserstein regularization toward the initial weight distribution, which is less restrictive than regularizing toward initial weights; and (ii) regularizing weight matrix singular values, which directly ensures gradient diversity is maintained throughout training. We present an experimental analysis that shows these alternative regularizers can improve continual learning performance across a range of supervised learning tasks and model architectures. The alternative regularizers prove to be less sensitive to hyperparameters while demonstrating better training in individual tasks, sustaining trainability as new tasks arrive, and achieving better generalization performance.

In this work, we present a variety of novel information-theoretic generalization bounds for learning algorithms, from the supersample setting of Steinke & Zakynthinou (2020)-the setting of the "conditional mutual information" framework. Our development exploits projecting the loss pair (obtained from a training instance and a testing instance) down to a single number and correlating loss values with a Rademacher sequence (and its shifted variants). The presented bounds include square-root bounds, fast-rate bounds, including those based on variance and sharpness, and bounds for interpolating algorithms etc. We show theoretically or empirically that these bounds are tighter than all information-theoretic bounds known to date on the same supersample setting.

We consider learning in an adversarial Markov Decision Process (MDP) where the loss functions can change arbitrarily over K episodes and the state space can be arbitrarily large. We assume that the Q-function of any policy is linear in some known features, that is, a linear function approximation exists. The best existing regret upper bound for this setting (Luo et al., 2021) is of order mathcal O(K^{2/3}) (omitting all other dependencies), given access to a simulator. This paper provides two algorithms that improve the regret to mathcal O(sqrt K) in the same setting. Our first algorithm makes use of a refined analysis of the Follow-the-Regularized-Leader (FTRL) algorithm with the log-barrier regularizer. This analysis allows the loss estimators to be arbitrarily negative and might be of independent interest. Our second algorithm develops a magnitude-reduced loss estimator, further removing the polynomial dependency on the number of actions in the first algorithm and leading to the optimal regret bound (up to logarithmic terms and dependency on the horizon). Moreover, we also extend the first algorithm to simulator-free linear MDPs, which achieves mathcal O(K^{8/9}) regret and greatly improves over the best existing bound mathcal O(K^{14/15}). This algorithm relies on a better alternative to the Matrix Geometric Resampling procedure by Neu & Olkhovskaya (2020), which could again be of independent interest.

This paper offers a new perspective to ease the challenge of domain generalization, which involves maintaining robust results even in unseen environments. Our design focuses on the decision-making process in the final classifier layer. Specifically, we propose treating the element-wise contributions to the final results as the rationale for making a decision and representing the rationale for each sample as a matrix. For a well-generalized model, we suggest the rationale matrices for samples belonging to the same category should be similar, indicating the model relies on domain-invariant clues to make decisions, thereby ensuring robust results. To implement this idea, we introduce a rationale invariance loss as a simple regularization technique, requiring only a few lines of code. Our experiments demonstrate that the proposed approach achieves competitive results across various datasets, despite its simplicity. Code is available at https://github.com/liangchen527/RIDG.

Motivated by a wide variety of applications, ranging from stochastic optimization to dimension reduction through variable selection, the problem of estimating gradients accurately is of crucial importance in statistics and learning theory. We consider here the classic regression setup, where a real valued square integrable r.v. Y is to be predicted upon observing a (possibly high dimensional) random vector X by means of a predictive function f(X) as accurately as possible in the mean-squared sense and study a nearest-neighbour-based pointwise estimate of the gradient of the optimal predictive function, the regression function m(x)=E[Ymid X=x]. Under classic smoothness conditions combined with the assumption that the tails of Y-m(X) are sub-Gaussian, we prove nonasymptotic bounds improving upon those obtained for alternative estimation methods. Beyond the novel theoretical results established, several illustrative numerical experiments have been carried out. The latter provide strong empirical evidence that the estimation method proposed works very well for various statistical problems involving gradient estimation, namely dimensionality reduction, stochastic gradient descent optimization and quantifying disentanglement.

Knowledge Distillation (KD) is a promising technique for reducing the high computational demand of large language models (LLMs). However, previous KD methods are primarily applied to white-box classification models or training small models to imitate black-box model APIs like ChatGPT. How to effectively distill the knowledge from white-box generative LLMs is still under-explored, which becomes more and more important with the prosperity of LLMs. In this work, we propose MiniLLM that distills smaller language models from generative larger language models. We first replace the forward Kullback-Leibler divergence (KLD) objective in the standard KD approaches with reverse KLD, which is more suitable for KD on generative language models, to prevent the student model from overestimating the low-probability regions of the teacher distribution. Then, we derive an effective optimization approach to learn this objective. Extensive experiments in the instruction-following setting show that the MiniLLM models generate more precise responses with the higher overall quality, lower exposure bias, better calibration, and higher long-text generation performance. Our method is also scalable for different model families with 120M to 13B parameters. We will release our code and model checkpoints at https://aka.ms/MiniLLM.

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target experiment using a static (offline) dataset of its previous input-output queries. Such an approach is, however, fraught with an out-of-distribution issue where the learned surrogate becomes inaccurate outside the offline data regimes. To mitigate this, existing offline optimizers have proposed numerous conditioning techniques to prevent the learned surrogate from being too erratic. Nonetheless, such conditioning strategies are often specific to particular surrogate or search models, which might not generalize to a different model choice. This motivates us to develop a model-agnostic approach instead, which incorporates a notion of model sharpness into the training loss of the surrogate as a regularizer. Our approach is supported by a new theoretical analysis demonstrating that reducing surrogate sharpness on the offline dataset provably reduces its generalized sharpness on unseen data. Our analysis extends existing theories from bounding generalized prediction loss (on unseen data) with loss sharpness to bounding the worst-case generalized surrogate sharpness with its empirical estimate on training data, providing a new perspective on sharpness regularization. Our extensive experimentation on a diverse range of optimization tasks also shows that reducing surrogate sharpness often leads to significant improvement, marking (up to) a noticeable 9.6% performance boost. Our code is publicly available at https://github.com/cuong-dm/IGNITE

The problem of estimating an unknown discrete distribution from its samples is a fundamental tenet of statistical learning. Over the past decade, it attracted significant research effort and has been solved for a variety of divergence measures. Surprisingly, an equally important problem, estimating an unknown Markov chain from its samples, is still far from understood. We consider two problems related to the min-max risk (expected loss) of estimating an unknown k-state Markov chain from its n sequential samples: predicting the conditional distribution of the next sample with respect to the KL-divergence, and estimating the transition matrix with respect to a natural loss induced by KL or a more general f-divergence measure. For the first measure, we determine the min-max prediction risk to within a linear factor in the alphabet size, showing it is Omega(kloglog n / n) and O(k^2loglog n / n). For the second, if the transition probabilities can be arbitrarily small, then only trivial uniform risk upper bounds can be derived. We therefore consider transition probabilities that are bounded away from zero, and resolve the problem for essentially all sufficiently smooth f-divergences, including KL-, L_2-, Chi-squared, Hellinger, and Alpha-divergences.

Supervised dictionary learning (SDL) is a classical machine learning method that simultaneously seeks feature extraction and classification tasks, which are not necessarily a priori aligned objectives. The goal of SDL is to learn a class-discriminative dictionary, which is a set of latent feature vectors that can well-explain both the features as well as labels of observed data. In this paper, we provide a systematic study of SDL, including the theory, algorithm, and applications of SDL. First, we provide a novel framework that `lifts' SDL as a convex problem in a combined factor space and propose a low-rank projected gradient descent algorithm that converges exponentially to the global minimizer of the objective. We also formulate generative models of SDL and provide global estimation guarantees of the true parameters depending on the hyperparameter regime. Second, viewed as a nonconvex constrained optimization problem, we provided an efficient block coordinate descent algorithm for SDL that is guaranteed to find an varepsilon-stationary point of the objective in O(varepsilon^{-1}(log varepsilon^{-1})^{2}) iterations. For the corresponding generative model, we establish a novel non-asymptotic local consistency result for constrained and regularized maximum likelihood estimation problems, which may be of independent interest. Third, we apply SDL for imbalanced document classification by supervised topic modeling and also for pneumonia detection from chest X-ray images. We also provide simulation studies to demonstrate that SDL becomes more effective when there is a discrepancy between the best reconstructive and the best discriminative dictionaries.

This paper explores the effects of various forms of regularization in the context of language model alignment via self-play. While both reinforcement learning from human feedback (RLHF) and direct preference optimization (DPO) require to collect costly human-annotated pairwise preferences, the self-play fine-tuning (SPIN) approach replaces the rejected answers by data generated from the previous iterate. However, the SPIN method presents a performance instability issue in the learning phase, which can be mitigated by playing against a mixture of the two previous iterates. In the same vein, we propose in this work to address this issue from two perspectives: first, by incorporating an additional Kullback-Leibler (KL) regularization to stay at the proximity of the reference policy; second, by using the idea of fictitious play which smoothens the opponent policy across all previous iterations. In particular, we show that the KL-based regularizer boils down to replacing the previous policy by its geometric mixture with the base policy inside of the SPIN loss function. We finally discuss empirical results on MT-Bench as well as on the Hugging Face Open LLM Leaderboard.

In Reinforcement Learning (RL), regularization has emerged as a popular tool both in theory and practice, typically based either on an entropy bonus or a Kullback-Leibler divergence that constrains successive policies. In practice, these approaches have been shown to improve exploration, robustness and stability, giving rise to popular Deep RL algorithms such as SAC and TRPO. Policy Mirror Descent (PMD) is a theoretical framework that solves this general regularized policy optimization problem, however the closed-form solution involves the sum of all past Q-functions, which is intractable in practice. We propose and analyze PMD-like algorithms that only keep the last M Q-functions in memory, and show that for finite and large enough M, a convergent algorithm can be derived, introducing no error in the policy update, unlike prior deep RL PMD implementations. StaQ, the resulting algorithm, enjoys strong theoretical guarantees and is competitive with deep RL baselines, while exhibiting less performance oscillation, paving the way for fully stable deep RL algorithms and providing a testbed for experimentation with Policy Mirror Descent.

Self-distillation (SD) is the process of first training a teacher model and then using its predictions to train a student model with the same architecture. Specifically, the student's objective function is big(xi*ell(teacher's predictions, student's predictions) + (1-xi)*ell(given labels, student's predictions)big), where ell is some loss function and xi is some parameter in [0,1]. Empirically, SD has been observed to provide performance gains in several settings. In this paper, we theoretically characterize the effect of SD in two supervised learning problems with noisy labels. We first analyze SD for regularized linear regression and show that in the high label noise regime, the optimal value of xi that minimizes the expected error in estimating the ground truth parameter is surprisingly greater than 1. Empirically, we show that xi > 1 works better than xi leq 1 even with the cross-entropy loss for several classification datasets when 50\% or 30\% of the labels are corrupted. Further, we quantify when optimal SD is better than optimal regularization. Next, we analyze SD in the case of logistic regression for binary classification with random label corruption and quantify the range of label corruption in which the student outperforms the teacher in terms of accuracy. To our knowledge, this is the first result of its kind for the cross-entropy loss.

This paper focuses on the development of a space-variant regularization model for solving an under-determined linear inverse problem. The case study is a medical image reconstruction from few-view tomographic noisy data. The primary objective of the proposed optimization model is to achieve a good balance between denoising and the preservation of fine details and edges, overcoming the performance of the popular and largely used Total Variation (TV) regularization through the application of appropriate pixel-dependent weights. The proposed strategy leverages the role of gradient approximations for the computation of the space-variant TV weights. For this reason, a convolutional neural network is designed, to approximate both the ground truth image and its gradient using an elastic loss function in its training. Additionally, the paper provides a theoretical analysis of the proposed model, showing the uniqueness of its solution, and illustrates a Chambolle-Pock algorithm tailored to address the specific problem at hand. This comprehensive framework integrates innovative regularization techniques with advanced neural network capabilities, demonstrating promising results in achieving high-quality reconstructions from low-sampled tomographic data.

Label smoothing regularization (LSR) has a great success in training deep neural networks by stochastic algorithms such as stochastic gradient descent and its variants. However, the theoretical understanding of its power from the view of optimization is still rare. This study opens the door to a deep understanding of LSR by initiating the analysis. In this paper, we analyze the convergence behaviors of stochastic gradient descent with label smoothing regularization for solving non-convex problems and show that an appropriate LSR can help to speed up the convergence by reducing the variance. More interestingly, we proposed a simple yet effective strategy, namely Two-Stage LAbel smoothing algorithm (TSLA), that uses LSR in the early training epochs and drops it off in the later training epochs. We observe from the improved convergence result of TSLA that it benefits from LSR in the first stage and essentially converges faster in the second stage. To the best of our knowledge, this is the first work for understanding the power of LSR via establishing convergence complexity of stochastic methods with LSR in non-convex optimization. We empirically demonstrate the effectiveness of the proposed method in comparison with baselines on training ResNet models over benchmark data sets.

Knowledge Distillation (KD) has emerged as a promising approach for transferring knowledge from a larger, more complex teacher model to a smaller student model. Traditionally, KD involves training the student to mimic the teacher's output probabilities, while more advanced techniques have explored guiding the student to adopt the teacher's internal representations. Despite its widespread success, the performance of KD in binary classification and few-class problems has been less satisfactory. This is because the information about the teacher model's generalization patterns scales directly with the number of classes. Moreover, several sophisticated distillation methods may not be universally applicable or effective for data types beyond Computer Vision. Consequently, effective distillation techniques remain elusive for a range of key real-world applications, such as sentiment analysis, search query understanding, and advertisement-query relevance assessment. Taking these observations into account, we introduce a novel method for distilling knowledge from the teacher's model representations, which we term Learning Embedding Linear Projections (LELP). Inspired by recent findings about the structure of final-layer representations, LELP works by identifying informative linear subspaces in the teacher's embedding space, and splitting them into pseudo-subclasses. The student model is then trained to replicate these pseudo-classes. Our experimental evaluation on large-scale NLP benchmarks like Amazon Reviews and Sentiment140 demonstrate the LELP is consistently competitive with, and typically superior to, existing state-of-the-art distillation algorithms for binary and few-class problems, where most KD methods suffer.

Despite rapid adoption and deployment of large language models (LLMs), the internal computations of these models remain opaque and poorly understood. In this work, we seek to understand how high-level human-interpretable features are represented within the internal neuron activations of LLMs. We train k-sparse linear classifiers (probes) on these internal activations to predict the presence of features in the input; by varying the value of k we study the sparsity of learned representations and how this varies with model scale. With k=1, we localize individual neurons which are highly relevant for a particular feature, and perform a number of case studies to illustrate general properties of LLMs. In particular, we show that early layers make use of sparse combinations of neurons to represent many features in superposition, that middle layers have seemingly dedicated neurons to represent higher-level contextual features, and that increasing scale causes representational sparsity to increase on average, but there are multiple types of scaling dynamics. In all, we probe for over 100 unique features comprising 10 different categories in 7 different models spanning 70 million to 6.9 billion parameters.

As the field of representation learning grows, there has been a proliferation of different loss functions to solve different classes of problems. We introduce a single information-theoretic equation that generalizes a large collection of modern loss functions in machine learning. In particular, we introduce a framework that shows that several broad classes of machine learning methods are precisely minimizing an integrated KL divergence between two conditional distributions: the supervisory and learned representations. This viewpoint exposes a hidden information geometry underlying clustering, spectral methods, dimensionality reduction, contrastive learning, and supervised learning. This framework enables the development of new loss functions by combining successful techniques from across the literature. We not only present a wide array of proofs, connecting over 23 different approaches, but we also leverage these theoretical results to create state-of-the-art unsupervised image classifiers that achieve a +8% improvement over the prior state-of-the-art on unsupervised classification on ImageNet-1K. We also demonstrate that I-Con can be used to derive principled debiasing methods which improve contrastive representation learners.

Dynamic model pruning is a recent direction that allows for the inference of a different sub-network for each input sample during deployment. However, current dynamic methods rely on learning a continuous channel gating through regularization by inducing sparsity loss. This formulation introduces complexity in balancing different losses (e.g task loss, regularization loss). In addition, regularization based methods lack transparent tradeoff hyperparameter selection to realize a computational budget. Our contribution is two-fold: 1) decoupled task and pruning losses. 2) Simple hyperparameter selection that enables FLOPs reduction estimation before training. Inspired by the Hebbian theory in Neuroscience: "neurons that fire together wire together", we propose to predict a mask to process k filters in a layer based on the activation of its previous layer. We pose the problem as a self-supervised binary classification problem. Each mask predictor module is trained to predict if the log-likelihood for each filter in the current layer belongs to the top-k activated filters. The value k is dynamically estimated for each input based on a novel criterion using the mass of heatmaps. We show experiments on several neural architectures, such as VGG, ResNet and MobileNet on CIFAR and ImageNet datasets. On CIFAR, we reach similar accuracy to SOTA methods with 15% and 24% higher FLOPs reduction. Similarly in ImageNet, we achieve lower drop in accuracy with up to 13% improvement in FLOPs reduction.

This study presents the development of a spatially adaptive weighting strategy for Total Variation regularization, aimed at addressing under-determined linear inverse problems. The method leverages the rapid computation of an accurate approximation of the true image (or its gradient magnitude) through a neural network. Our approach operates without requiring prior knowledge of the noise intensity in the data and avoids the iterative recomputation of weights. Additionally, the paper includes a theoretical analysis of the proposed method, establishing its validity as a regularization approach. This framework integrates advanced neural network capabilities within a regularization context, thereby making the results of the networks interpretable. The results are promising as they enable high-quality reconstructions from limited-view tomographic measurements.

Distributed representations of words encode lexical semantic information, but what type of information is encoded and how? Focusing on the skip-gram with negative-sampling method, we found that the squared norm of static word embedding encodes the information gain conveyed by the word; the information gain is defined by the Kullback-Leibler divergence of the co-occurrence distribution of the word to the unigram distribution. Our findings are explained by the theoretical framework of the exponential family of probability distributions and confirmed through precise experiments that remove spurious correlations arising from word frequency. This theory also extends to contextualized word embeddings in language models or any neural networks with the softmax output layer. We also demonstrate that both the KL divergence and the squared norm of embedding provide a useful metric of the informativeness of a word in tasks such as keyword extraction, proper-noun discrimination, and hypernym discrimination.

Since the introduction of deep learning, a wide scope of representation properties, such as decorrelation, whitening, disentanglement, rank, isotropy, and mutual information, have been studied to improve the quality of representation. However, manipulating such properties can be challenging in terms of implementational effectiveness and general applicability. To address these limitations, we propose to regularize von Neumann entropy~(VNE) of representation. First, we demonstrate that the mathematical formulation of VNE is superior in effectively manipulating the eigenvalues of the representation autocorrelation matrix. Then, we demonstrate that it is widely applicable in improving state-of-the-art algorithms or popular benchmark algorithms by investigating domain-generalization, meta-learning, self-supervised learning, and generative models. In addition, we formally establish theoretical connections with rank, disentanglement, and isotropy of representation. Finally, we provide discussions on the dimension control of VNE and the relationship with Shannon entropy. Code is available at: https://github.com/jaeill/CVPR23-VNE.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples (x,y) from an unknown distribution on R^n times { pm 1}, whose marginal distribution on x is the standard Gaussian and the labels y can be arbitrary, the goal is to output a hypothesis with 0-1 loss OPT+epsilon, where OPT is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.

Reinforcement learning (RL) is frequently employed in fine-tuning large language models (LMs), such as GPT-3, to penalize them for undesirable features of generated sequences, such as offensiveness, social bias, harmfulness or falsehood. The RL formulation involves treating the LM as a policy and updating it to maximise the expected value of a reward function which captures human preferences, such as non-offensiveness. In this paper, we analyze challenges associated with treating a language model as an RL policy and show how avoiding those challenges requires moving beyond the RL paradigm. We start by observing that the standard RL approach is flawed as an objective for fine-tuning LMs because it leads to distribution collapse: turning the LM into a degenerate distribution. Then, we analyze KL-regularised RL, a widely used recipe for fine-tuning LMs, which additionally constrains the fine-tuned LM to stay close to its original distribution in terms of Kullback-Leibler (KL) divergence. We show that KL-regularised RL is equivalent to variational inference: approximating a Bayesian posterior which specifies how to update a prior LM to conform with evidence provided by the reward function. We argue that this Bayesian inference view of KL-regularised RL is more insightful than the typically employed RL perspective. The Bayesian inference view explains how KL-regularised RL avoids the distribution collapse problem and offers a first-principles derivation for its objective. While this objective happens to be equivalent to RL (with a particular choice of parametric reward), there exist other objectives for fine-tuning LMs which are no longer equivalent to RL. That observation leads to a more general point: RL is not an adequate formal framework for problems such as fine-tuning language models. These problems are best viewed as Bayesian inference: approximating a pre-defined target distribution.

Training deep neural networks is a challenging non-convex optimization problem. Recent work has proven that the strong duality holds (which means zero duality gap) for regularized finite-width two-layer ReLU networks and consequently provided an equivalent convex training problem. However, extending this result to deeper networks remains to be an open problem. In this paper, we prove that the duality gap for deeper linear networks with vector outputs is non-zero. In contrast, we show that the zero duality gap can be obtained by stacking standard deep networks in parallel, which we call a parallel architecture, and modifying the regularization. Therefore, we prove the strong duality and existence of equivalent convex problems that enable globally optimal training of deep networks. As a by-product of our analysis, we demonstrate that the weight decay regularization on the network parameters explicitly encourages low-rank solutions via closed-form expressions. In addition, we show that strong duality holds for three-layer standard ReLU networks given rank-1 data matrices.

Recent works have shown a reduction from contextual bandits to online regression under a realizability assumption [Foster and Rakhlin, 2020, Foster and Krishnamurthy, 2021]. In this work, we investigate the use of neural networks for such online regression and associated Neural Contextual Bandits (NeuCBs). Using existing results for wide networks, one can readily show a {O}(T) regret for online regression with square loss, which via the reduction implies a {O}(K T^{3/4}) regret for NeuCBs. Departing from this standard approach, we first show a O(log T) regret for online regression with almost convex losses that satisfy QG (Quadratic Growth) condition, a generalization of the PL (Polyak-\L ojasiewicz) condition, and that have a unique minima. Although not directly applicable to wide networks since they do not have unique minima, we show that adding a suitable small random perturbation to the network predictions surprisingly makes the loss satisfy QG with unique minima. Based on such a perturbed prediction, we show a {O}(log T) regret for online regression with both squared loss and KL loss, and subsequently convert these respectively to mathcal{O}(KT) and mathcal{O}(KL^* + K) regret for NeuCB, where L^* is the loss of the best policy. Separately, we also show that existing regret bounds for NeuCBs are Omega(T) or assume i.i.d. contexts, unlike this work. Finally, our experimental results on various datasets demonstrate that our algorithms, especially the one based on KL loss, persistently outperform existing algorithms.

We investigate a variational method for ill-posed problems, named graphLa+Psi, which embeds a graph Laplacian operator in the regularization term. The novelty of this method lies in constructing the graph Laplacian based on a preliminary approximation of the solution, which is obtained using any existing reconstruction method Psi from the literature. As a result, the regularization term is both dependent on and adaptive to the observed data and noise. We demonstrate that graphLa+Psi is a regularization method and rigorously establish both its convergence and stability properties. We present selected numerical experiments in 2D computerized tomography, wherein we integrate the graphLa+Psi method with various reconstruction techniques Psi, including Filter Back Projection (graphLa+FBP), standard Tikhonov (graphLa+Tik), Total Variation (graphLa+TV), and a trained deep neural network (graphLa+Net). The graphLa+Psi approach significantly enhances the quality of the approximated solutions for each method Psi. Notably, graphLa+Net is outperforming, offering a robust and stable application of deep neural networks in solving inverse problems.

Satellite image inpainting is a crucial task in remote sensing, where accurately restoring missing or occluded regions is essential for robust image analysis. In this paper, we propose KAO, a novel framework that utilizes Kernel-Adaptive Optimization within diffusion models for satellite image inpainting. KAO is specifically designed to address the challenges posed by very high-resolution (VHR) satellite datasets, such as DeepGlobe and the Massachusetts Roads Dataset. Unlike existing methods that rely on preconditioned models requiring extensive retraining or postconditioned models with significant computational overhead, KAO introduces a Latent Space Conditioning approach, optimizing a compact latent space to achieve efficient and accurate inpainting. Furthermore, we incorporate Explicit Propagation into the diffusion process, facilitating forward-backward fusion, which improves the stability and precision of the method. Experimental results demonstrate that KAO sets a new benchmark for VHR satellite image restoration, providing a scalable, high-performance solution that balances the efficiency of preconditioned models with the flexibility of postconditioned models.

In the loss function of Variational Autoencoders there is a well known tension between two components: the reconstruction loss, improving the quality of the resulting images, and the Kullback-Leibler divergence, acting as a regularizer of the latent space. Correctly balancing these two components is a delicate issue, easily resulting in poor generative behaviours. In a recent work, Dai and Wipf obtained a sensible improvement by allowing the network to learn the balancing factor during training, according to a suitable loss function. In this article, we show that learning can be replaced by a simple deterministic computation, helping to understand the underlying mechanism, and resulting in a faster and more accurate behaviour. On typical datasets such as Cifar and Celeba, our technique sensibly outperforms all previous VAE architectures.

Regularization is a set of techniques that are used to improve the generalization ability of deep neural networks. In this paper, we introduce weight compander (WC), a novel effective method to improve generalization by reparameterizing each weight in deep neural networks using a nonlinear function. It is a general, intuitive, cheap and easy to implement method, which can be combined with various other regularization techniques. Large weights in deep neural networks are a sign of a more complex network that is overfitted to the training data. Moreover, regularized networks tend to have a greater range of weights around zero with fewer weights centered at zero. We introduce a weight reparameterization function which is applied to each weight and implicitly reduces overfitting by restricting the magnitude of the weights while forcing them away from zero at the same time. This leads to a more democratic decision-making in the network. Firstly, individual weights cannot have too much influence in the prediction process due to the restriction of their magnitude. Secondly, more weights are used in the prediction process, since they are forced away from zero during the training. This promotes the extraction of more features from the input data and increases the level of weight redundancy, which makes the network less sensitive to statistical differences between training and test data. We extend our method to learn the hyperparameters of the introduced weight reparameterization function. This avoids hyperparameter search and gives the network the opportunity to align the weight reparameterization with the training progress. We show experimentally that using weight compander in addition to standard regularization methods improves the performance of neural networks.

In this paper, we introduce the Diff-Instruct* (DI*), an image data-free approach for building one-step text-to-image generative models that align with human preference while maintaining the ability to generate highly realistic images. We frame human preference alignment as online reinforcement learning using human feedback (RLHF), where the goal is to maximize the reward function while regularizing the generator distribution to remain close to a reference diffusion process. Unlike traditional RLHF approaches, which rely on the KL divergence for regularization, we introduce a novel score-based divergence regularization, which leads to significantly better performances. Although the direct calculation of this preference alignment objective remains intractable, we demonstrate that we can efficiently compute its gradient by deriving an equivalent yet tractable loss function. Remarkably, we used Diff-Instruct* to train a Stable Diffusion-XL-based 1-step model, the 2.6B DI*-SDXL-1step text-to-image model, which can generate images of a resolution of 1024x1024 with only 1 generation step. DI*-SDXL-1step model uses only 1.88% inference time and 29.30% GPU memory cost to outperform 12B FLUX-dev-50step significantly in PickScore, ImageReward, and CLIPScore on Parti prompt benchmark and HPSv2.1 on Human Preference Score benchmark, establishing a new state-of-the-art benchmark of human-preferred 1-step text-to-image generative models. Besides the strong quantitative performances, extensive qualitative comparisons also confirm the advantages of DI* in terms of maintaining diversity, improving image layouts, and enhancing aesthetic colors. We have released our industry-ready model on the homepage: https://github.com/pkulwj1994/diff_instruct_star.

The trade-off between robustness and accuracy has been widely studied in the adversarial literature. Although still controversial, the prevailing view is that this trade-off is inherent, either empirically or theoretically. Thus, we dig for the origin of this trade-off in adversarial training and find that it may stem from the improperly defined robust error, which imposes an inductive bias of local invariance -- an overcorrection towards smoothness. Given this, we advocate employing local equivariance to describe the ideal behavior of a robust model, leading to a self-consistent robust error named SCORE. By definition, SCORE facilitates the reconciliation between robustness and accuracy, while still handling the worst-case uncertainty via robust optimization. By simply substituting KL divergence with variants of distance metrics, SCORE can be efficiently minimized. Empirically, our models achieve top-rank performance on RobustBench under AutoAttack. Besides, SCORE provides instructive insights for explaining the overfitting phenomenon and semantic input gradients observed on robust models. Code is available at https://github.com/P2333/SCORE.

Knowledge distillation is a model compression technique in which a compact "student" network is trained to replicate the predictive behavior of a larger "teacher" network. In logit-based knowledge distillation, it has become the de facto approach to augment cross-entropy with a distillation term. Typically, this term is either a KL divergence that matches marginal probabilities or a correlation-based loss that captures intra- and inter-class relationships. In every case, it acts as an additional term to cross-entropy. This term has its own weight, which must be carefully tuned. In this paper, we adopt a choice-theoretic perspective and recast knowledge distillation under the Plackett-Luce model by interpreting teacher logits as "worth" scores. We introduce "Plackett-Luce Distillation (PLD)", a weighted list-wise ranking loss. In PLD, the teacher model transfers knowledge of its full ranking of classes, weighting each ranked choice by its own confidence. PLD directly optimizes a single "teacher-optimal" ranking. The true label is placed first, followed by the remaining classes in descending teacher confidence. This process yields a convex and translation-invariant surrogate that subsumes weighted cross-entropy. Empirically, across CIFAR-100, ImageNet-1K, and MS-COCO, PLD achieves consistent gains across diverse architectures and distillation objectives, including divergence-based, correlation-based, and feature-based methods, in both homogeneous and heterogeneous teacher-student pairs.

Several recent studies have elucidated why knowledge distillation (KD) improves model performance. However, few have researched the other advantages of KD in addition to its improving model performance. In this study, we have attempted to show that KD enhances the interpretability as well as the accuracy of models. We measured the number of concept detectors identified in network dissection for a quantitative comparison of model interpretability. We attributed the improvement in interpretability to the class-similarity information transferred from the teacher to student models. First, we confirmed the transfer of class-similarity information from the teacher to student model via logit distillation. Then, we analyzed how class-similarity information affects model interpretability in terms of its presence or absence and degree of similarity information. We conducted various quantitative and qualitative experiments and examined the results on different datasets, different KD methods, and according to different measures of interpretability. Our research showed that KD models by large models could be used more reliably in various fields.

Knowledge distillation (KD) is widely used for compressing a teacher model to a smaller student model, reducing its inference cost and memory footprint while preserving model capabilities. However, current KD methods for auto-regressive sequence models (e.g., large language models) suffer from missing a standardized objective function. Moreover, the recent use of student-generated outputs to address training-inference mismatches has significantly escalated computational costs. To tackle these issues, we introduce DistiLLM, a more effective and efficient KD framework for auto-regressive language models. DistiLLM comprises two components: (1) a novel skew Kullback-Leibler divergence loss, where we unveil and leverage its theoretical properties, and (2) an adaptive off-policy approach designed to enhance the efficiency in utilizing student-generated outputs. Extensive experiments, including instruction-following tasks, demonstrate the effectiveness of DistiLLM in building high-performing student models while achieving up to 4.3times speedup compared to recent KD methods.

Masked diffusion models have demonstrated competitive results on various tasks including language generation. However, due to its iterative refinement process, the inference is often bottlenecked by slow and static sampling speed. To overcome this problem, we introduce `KL-Adaptive Stability Sampling' (KLASS), a fast yet effective sampling method that exploits token-level KL divergence to identify stable, high-confidence predictions. By unmasking multiple tokens in each iteration without any additional model training, our approach speeds up generation significantly while maintaining sample quality. On reasoning benchmarks, KLASS achieves up to 2.78times wall-clock speedups while improving performance over standard greedy decoding, attaining state-of-the-art results among diffusion-based samplers. We further validate KLASS across diverse domains, including text, image, and molecular generation, showing its effectiveness as a broadly applicable sampler across different models.

Knowledge distillation (KD) is a key technique for compressing large language models into smaller ones while preserving performance. Despite the recent traction of KD research, its effectiveness for smaller language models (LMs) and the mechanisms driving knowledge transfer remain underexplored. In this work, we present the first large-scale empirical and statistical analysis of KD across models ranging from 0.5B to 7B parameters on 14 complex reasoning tasks in a zero-shot setting. Our findings reveal that KD can improve the average performance of smaller models by up to 10%, with a peak task specific gain of 22%, while providing only marginal benefits (sim 1.3%) for larger models. Surprisingly, teacher performance has a minimal impact on student outcomes, while teacher task expertise impacts KD effectiveness. A correlation study indicates that smaller LMs benefit more from KD, whereas larger LMs show diminished gains. Additionally, we uncover a misalignment between improvements in student performance and reasoning fidelity, suggesting that while KD enhances accuracy, it does not always maintain the structured decision-making processes of the teacher. Our ablation study further highlights the importance of teacher signals and logit smoothing in influencing students' performance after distillation. Overall, our study offers a comprehensive empirical and statistical assessment of KD, highlighting both its benefits and trade-offs when distilling knowledge from larger to smaller LMs.

The past several years have witnessed Variational Auto-Encoder's superiority in various text generation tasks. However, due to the sequential nature of the text, auto-regressive decoders tend to ignore latent variables and then reduce to simple language models, known as the KL vanishing problem, which would further deteriorate when VAE is combined with Transformer-based structures. To ameliorate this problem, we propose DELLA, a novel variational Transformer framework. DELLA learns a series of layer-wise latent variables with each inferred from those of lower layers and tightly coupled with the hidden states by low-rank tensor product. In this way, DELLA forces these posterior latent variables to be fused deeply with the whole computation path and hence incorporate more information. We theoretically demonstrate that our method can be regarded as entangling latent variables to avoid posterior information decrease through layers, enabling DELLA to get higher non-zero KL values even without any annealing or thresholding tricks. Experiments on four unconditional and three conditional generation tasks show that DELLA could better alleviate KL vanishing and improve both quality and diversity compared to several strong baselines.

Reinforcement learning with verifiable rewards (RLVR) has delivered impressive gains in mathematical and multimodal reasoning and has become a standard post-training paradigm for contemporary language and vision-language models. However, the RLVR recipe introduces a significant risk of capability regression, where models forget foundational skills after prolonged training without employing regularization strategies. We empirically confirm this concern, observing that open-source reasoning models suffer performance degradation on core capabilities such as perception and faithfulness. While imposing regularization terms like KL divergence can help prevent deviation from the base model, these terms are calculated on the current task, thus they do not guarantee broader knowledge. Meanwhile, commonly used experience replay across heterogeneous domains makes it nontrivial to decide how much training focus each objective should receive. To address this, we propose RECAP-a replay strategy with dynamic objective reweighting for general knowledge preservation. Our reweighting mechanism adapts in an online manner using short-horizon signals of convergence and instability, shifting the post-training focus away from saturated objectives and toward underperforming or volatile ones. Our method is end-to-end and readily applicable to existing RLVR pipelines without training additional models or heavy tuning. Extensive experiments on benchmarks based on Qwen2.5-VL-3B and Qwen2.5-VL-7B demonstrate the effectiveness of our method, which not only preserves general capabilities but also improves reasoning by enabling more flexible trade-offs among in-task rewards.

In the post-training of large language models (LLMs), Reinforcement Learning from Human Feedback (RLHF) is an effective approach to achieve generation aligned with human preferences. Direct Preference Optimization (DPO) allows for policy training with a simple binary cross-entropy loss without a reward model. The objective of DPO is regularized by reverse KL divergence that encourages mode-seeking fitting to the reference policy. Nonetheless, we indicate that minimizing reverse KL divergence could fail to capture a mode of the reference distribution, which may hurt the policy's performance. Based on this observation, we propose a simple modification to DPO, H-DPO, which allows for control over the entropy of the resulting policy, enhancing the distribution's sharpness and thereby enabling mode-seeking fitting more effectively. In our experiments, we show that H-DPO outperformed DPO across various tasks, demonstrating superior results in pass@k evaluations for mathematical tasks. Moreover, H-DPO is simple to implement, requiring only minor modifications to the loss calculation of DPO, which makes it highly practical and promising for wide-ranging applications in the training of LLMs.

We show that deep belief networks with binary hidden units can approximate any multivariate probability density under very mild integrability requirements on the parental density of the visible nodes. The approximation is measured in the L^q-norm for qin[1,infty] (q=infty corresponding to the supremum norm) and in Kullback-Leibler divergence. Furthermore, we establish sharp quantitative bounds on the approximation error in terms of the number of hidden units.

Knowledge distillation (KD) is a common approach to compress a teacher model to reduce its inference cost and memory footprint, by training a smaller student model. However, in the context of autoregressive language models (LMs), we empirically find that larger teacher LMs might dramatically result in a poorer student. In response to this problem, we conduct a series of analyses and reveal that different tokens have different teaching modes, neglecting which will lead to performance degradation. Motivated by this, we propose a simple yet effective adaptive teaching approach (ATKD) to improve the KD. The core of ATKD is to reduce rote learning and make teaching more diverse and flexible. Extensive experiments on 8 LM tasks show that, with the help of ATKD, various baseline KD methods can achieve consistent and significant performance gains (up to +3.04% average score) across all model types and sizes. More encouragingly, ATKD can improve the student model generalization effectively.

Regularized optimal transport (OT) is now increasingly used as a loss or as a matching layer in neural networks. Entropy-regularized OT can be computed using the Sinkhorn algorithm but it leads to fully-dense transportation plans, meaning that all sources are (fractionally) matched with all targets. To address this issue, several works have investigated quadratic regularization instead. This regularization preserves sparsity and leads to unconstrained and smooth (semi) dual objectives, that can be solved with off-the-shelf gradient methods. Unfortunately, quadratic regularization does not give direct control over the cardinality (number of nonzeros) of the transportation plan. We propose in this paper a new approach for OT with explicit cardinality constraints on the transportation plan. Our work is motivated by an application to sparse mixture of experts, where OT can be used to match input tokens such as image patches with expert models such as neural networks. Cardinality constraints ensure that at most k tokens are matched with an expert, which is crucial for computational performance reasons. Despite the nonconvexity of cardinality constraints, we show that the corresponding (semi) dual problems are tractable and can be solved with first-order gradient methods. Our method can be thought as a middle ground between unregularized OT (recovered in the limit case k=1) and quadratically-regularized OT (recovered when k is large enough). The smoothness of the objectives increases as k increases, giving rise to a trade-off between convergence speed and sparsity of the optimal plan.

We study the problem of learning hierarchical polynomials over the standard Gaussian distribution with three-layer neural networks. We specifically consider target functions of the form h = g circ p where p : R^d rightarrow R is a degree k polynomial and g: R rightarrow R is a degree q polynomial. This function class generalizes the single-index model, which corresponds to k=1, and is a natural class of functions possessing an underlying hierarchical structure. Our main result shows that for a large subclass of degree k polynomials p, a three-layer neural network trained via layerwise gradient descent on the square loss learns the target h up to vanishing test error in mathcal{O}(d^k) samples and polynomial time. This is a strict improvement over kernel methods, which require widetilde Theta(d^{kq}) samples, as well as existing guarantees for two-layer networks, which require the target function to be low-rank. Our result also generalizes prior works on three-layer neural networks, which were restricted to the case of p being a quadratic. When p is indeed a quadratic, we achieve the information-theoretically optimal sample complexity mathcal{O}(d^2), which is an improvement over prior work~nichani2023provable requiring a sample size of widetildeTheta(d^4). Our proof proceeds by showing that during the initial stage of training the network performs feature learning to recover the feature p with mathcal{O}(d^k) samples. This work demonstrates the ability of three-layer neural networks to learn complex features and as a result, learn a broad class of hierarchical functions.

In reinforcement learning from human feedback, it is common to optimize against a reward model trained to predict human preferences. Because the reward model is an imperfect proxy, optimizing its value too much can hinder ground truth performance, in accordance with Goodhart's law. This effect has been frequently observed, but not carefully measured due to the expense of collecting human preference data. In this work, we use a synthetic setup in which a fixed "gold-standard" reward model plays the role of humans, providing labels used to train a proxy reward model. We study how the gold reward model score changes as we optimize against the proxy reward model using either reinforcement learning or best-of-n sampling. We find that this relationship follows a different functional form depending on the method of optimization, and that in both cases its coefficients scale smoothly with the number of reward model parameters. We also study the effect on this relationship of the size of the reward model dataset, the number of reward model and policy parameters, and the coefficient of the KL penalty added to the reward in the reinforcement learning setup. We explore the implications of these empirical results for theoretical considerations in AI alignment.

Reinforcement learning (RL) has emerged as a powerful tool for fine-tuning large language models (LLMs) to improve complex reasoning abilities. However, state-of-the-art policy optimization methods often suffer from high computational overhead and memory consumption, primarily due to the need for multiple generations per prompt and the reliance on critic networks or advantage estimates of the current policy. In this paper, we propose A*-PO, a novel two-stage policy optimization framework that directly approximates the optimal advantage function and enables efficient training of LLMs for reasoning tasks. In the first stage, we leverage offline sampling from a reference policy to estimate the optimal value function V*, eliminating the need for costly online value estimation. In the second stage, we perform on-policy updates using a simple least-squares regression loss with only a single generation per prompt. Theoretically, we establish performance guarantees and prove that the KL-regularized RL objective can be optimized without requiring complex exploration strategies. Empirically, A*-PO achieves competitive performance across a wide range of mathematical reasoning benchmarks, while reducing training time by up to 2times and peak memory usage by over 30% compared to PPO, GRPO, and REBEL. Implementation of A*-PO can be found at https://github.com/ZhaolinGao/A-PO.

We propose a goodness-of-fit measure for probability densities modeling observations with varying dimensionality, such as text documents of differing lengths or variable-length sequences. The proposed measure is an instance of the kernel Stein discrepancy (KSD), which has been used to construct goodness-of-fit tests for unnormalized densities. The KSD is defined by its Stein operator: current operators used in testing apply to fixed-dimensional spaces. As our main contribution, we extend the KSD to the variable-dimension setting by identifying appropriate Stein operators, and propose a novel KSD goodness-of-fit test. As with the previous variants, the proposed KSD does not require the density to be normalized, allowing the evaluation of a large class of models. Our test is shown to perform well in practice on discrete sequential data benchmarks.

Estimating truncated density models is difficult, as these models have intractable normalising constants and hard to satisfy boundary conditions. Score matching can be adapted to solve the truncated density estimation problem, but requires a continuous weighting function which takes zero at the boundary and is positive elsewhere. Evaluation of such a weighting function (and its gradient) often requires a closed-form expression of the truncation boundary and finding a solution to a complicated optimisation problem. In this paper, we propose approximate Stein classes, which in turn leads to a relaxed Stein identity for truncated density estimation. We develop a novel discrepancy measure, truncated kernelised Stein discrepancy (TKSD), which does not require fixing a weighting function in advance, and can be evaluated using only samples on the boundary. We estimate a truncated density model by minimising the Lagrangian dual of TKSD. Finally, experiments show the accuracy of our method to be an improvement over previous works even without the explicit functional form of the boundary.

Tuning the regularization parameter in penalized regression models is an expensive task, requiring multiple models to be fit along a path of parameters. Strong screening rules drastically reduce computational costs by lowering the dimensionality of the input prior to fitting. We develop strong screening rules for group-based Sorted L-One Penalized Estimation (SLOPE) models: Group SLOPE and Sparse-group SLOPE. The developed rules are applicable to the wider family of group-based OWL models, including OSCAR. Our experiments on both synthetic and real data show that the screening rules significantly accelerate the fitting process. The screening rules make it accessible for group SLOPE and sparse-group SLOPE to be applied to high-dimensional datasets, particularly those encountered in genetics.

Imposing orthogonality on the layers of neural networks is known to facilitate the learning by limiting the exploding/vanishing of the gradient; decorrelate the features; improve the robustness. This paper studies the theoretical properties of orthogonal convolutional layers.We establish necessary and sufficient conditions on the layer architecture guaranteeing the existence of an orthogonal convolutional transform. The conditions prove that orthogonal convolutional transforms exist for almost all architectures used in practice for 'circular' padding.We also exhibit limitations with 'valid' boundary conditions and 'same' boundary conditions with zero-padding.Recently, a regularization term imposing the orthogonality of convolutional layers has been proposed, and impressive empirical results have been obtained in different applications (Wang et al. 2020).The second motivation of the present paper is to specify the theory behind this.We make the link between this regularization term and orthogonality measures. In doing so, we show that this regularization strategy is stable with respect to numerical and optimization errors and that, in the presence of small errors and when the size of the signal/image is large, the convolutional layers remain close to isometric.The theoretical results are confirmed with experiments and the landscape of the regularization term is studied. Experiments on real data sets show that when orthogonality is used to enforce robustness, the parameter multiplying the regularization termcan be used to tune a tradeoff between accuracy and orthogonality, for the benefit of both accuracy and robustness.Altogether, the study guarantees that the regularization proposed in Wang et al. (2020) is an efficient, flexible and stable numerical strategy to learn orthogonal convolutional layers.

Knowledge distillation (KD) is a widely adopted approach for compressing large neural networks by transferring knowledge from a large teacher model to a smaller student model. In the context of large language models, token level KD, typically minimizing the KL divergence between student output distribution and teacher output distribution, has shown strong empirical performance. However, prior work assumes student output distribution and teacher output distribution share the same optimal representation space, a premise that may not hold in many cases. To solve this problem, we propose Delta Knowledge Distillation (Delta-KD), a novel extension of token level KD that encourages the student to approximate an optimal representation space by explicitly preserving the distributional shift Delta introduced during the teacher's supervised finetuning (SFT). Empirical results on ROUGE metrics demonstrate that Delta KD substantially improves student performance while preserving more of the teacher's knowledge.

Knowledge Distillation (KD) uses the teacher's prediction logits as soft labels to guide the student, while self-KD does not need a real teacher to require the soft labels. This work unifies the formulations of the two tasks by decomposing and reorganizing the generic KD loss into a Normalized KD (NKD) loss and customized soft labels for both target class (image's category) and non-target classes named Universal Self-Knowledge Distillation (USKD). We decompose the KD loss and find the non-target loss from it forces the student's non-target logits to match the teacher's, but the sum of the two non-target logits is different, preventing them from being identical. NKD normalizes the non-target logits to equalize their sum. It can be generally used for KD and self-KD to better use the soft labels for distillation loss. USKD generates customized soft labels for both target and non-target classes without a teacher. It smooths the target logit of the student as the soft target label and uses the rank of the intermediate feature to generate the soft non-target labels with Zipf's law. For KD with teachers, our NKD achieves state-of-the-art performance on CIFAR-100 and ImageNet datasets, boosting the ImageNet Top-1 accuracy of ResNet18 from 69.90% to 71.96% with a ResNet-34 teacher. For self-KD without teachers, USKD is the first self-KD method that can be effectively applied to both CNN and ViT models with negligible additional time and memory cost, resulting in new state-of-the-art results, such as 1.17% and 0.55% accuracy gains on ImageNet for MobileNet and DeiT-Tiny, respectively. Our codes are available at https://github.com/yzd-v/cls_KD.

The k-means++ seeding algorithm (Arthur & Vassilvitskii, 2007) is widely used in practice for the k-means clustering problem where the goal is to cluster a dataset X subset R ^d into k clusters. The popularity of this algorithm is due to its simplicity and provable guarantee of being O(log k) competitive with the optimal solution in expectation. However, its running time is O(|X|kd), making it expensive for large datasets. In this work, we present a simple and effective rejection sampling based approach for speeding up k-means++. Our first method runs in time O(nnz (X) + beta k^2d) while still being O(log k ) competitive in expectation. Here, beta is a parameter which is the ratio of the variance of the dataset to the optimal k-means cost in expectation and O hides logarithmic factors in k and |X|. Our second method presents a new trade-off between computational cost and solution quality. It incurs an additional scale-invariant factor of k^{-Omega( m/beta)} Var (X) in addition to the O(log k) guarantee of k-means++ improving upon a result of (Bachem et al, 2016a) who get an additional factor of m^{-1}Var(X) while still running in time O(nnz(X) + mk^2d). We perform extensive empirical evaluations to validate our theoretical results and to show the effectiveness of our approach on real datasets.

The information bottleneck (IB) approach is popular to improve the generalization, robustness and explainability of deep neural networks. Essentially, it aims to find a minimum sufficient representation t by striking a trade-off between a compression term I(x;t) and a prediction term I(y;t), where I(cdot;cdot) refers to the mutual information (MI). MI is for the IB for the most part expressed in terms of the Kullback-Leibler (KL) divergence, which in the regression case corresponds to prediction based on mean squared error (MSE) loss with Gaussian assumption and compression approximated by variational inference. In this paper, we study the IB principle for the regression problem and develop a new way to parameterize the IB with deep neural networks by exploiting favorable properties of the Cauchy-Schwarz (CS) divergence. By doing so, we move away from MSE-based regression and ease estimation by avoiding variational approximations or distributional assumptions. We investigate the improved generalization ability of our proposed CS-IB and demonstrate strong adversarial robustness guarantees. We demonstrate its superior performance on six real-world regression tasks over other popular deep IB approaches. We additionally observe that the solutions discovered by CS-IB always achieve the best trade-off between prediction accuracy and compression ratio in the information plane. The code is available at https://github.com/SJYuCNEL/Cauchy-Schwarz-Information-Bottleneck.

We present ConDiff, a novel dataset for scientific machine learning. ConDiff focuses on the parametric diffusion equation with space dependent coefficients, a fundamental problem in many applications of partial differential equations (PDEs). The main novelty of the proposed dataset is that we consider discontinuous coefficients with high contrast. These coefficient functions are sampled from a selected set of distributions. This class of problems is not only of great academic interest, but is also the basis for describing various environmental and industrial problems. In this way, ConDiff shortens the gap with real-world problems while remaining fully synthetic and easy to use. ConDiff consists of a diverse set of diffusion equations with coefficients covering a wide range of contrast levels and heterogeneity with a measurable complexity metric for clearer comparison between different coefficient functions. We baseline ConDiff on standard deep learning models in the field of scientific machine learning. By providing a large number of problem instances, each with its own coefficient function and right-hand side, we hope to encourage the development of novel physics-based deep learning approaches, such as neural operators, ultimately driving progress towards more accurate and efficient solutions of complex PDE problems.

The goal of this paper is to revisit Kernel Principal Component Analysis (KPCA) through dualization of a difference of convex functions. This allows to naturally extend KPCA to multiple objective functions and leads to efficient gradient-based algorithms avoiding the expensive SVD of the Gram matrix. Particularly, we consider objective functions that can be written as Moreau envelopes, demonstrating how to promote robustness and sparsity within the same framework. The proposed method is evaluated on synthetic and real-world benchmarks, showing significant speedup in KPCA training time as well as highlighting the benefits in terms of robustness and sparsity.

When training large flexible models, practitioners often rely on grid search to select hyperparameters that control over-fitting. This grid search has several disadvantages: the search is computationally expensive, requires carving out a validation set that reduces the available data for training, and requires users to specify candidate values. In this paper, we propose an alternative: directly learning regularization hyperparameters on the full training set via the evidence lower bound ("ELBo") objective from variational methods. For deep neural networks with millions of parameters, we recommend a modified ELBo that upweights the influence of the data likelihood relative to the prior. Our proposed technique overcomes all three disadvantages of grid search. In a case study on transfer learning of image classifiers, we show how our method reduces the 88+ hour grid search of past work to under 3 hours while delivering comparable accuracy. We further demonstrate how our approach enables efficient yet accurate approximations of Gaussian processes with learnable length-scale kernels.

To achieve scalable and accurate inference for latent Gaussian processes, we propose a variational approximation based on a family of Gaussian distributions whose covariance matrices have sparse inverse Cholesky (SIC) factors. We combine this variational approximation of the posterior with a similar and efficient SIC-restricted Kullback-Leibler-optimal approximation of the prior. We then focus on a particular SIC ordering and nearest-neighbor-based sparsity pattern resulting in highly accurate prior and posterior approximations. For this setting, our variational approximation can be computed via stochastic gradient descent in polylogarithmic time per iteration. We provide numerical comparisons showing that the proposed double-Kullback-Leibler-optimal Gaussian-process approximation (DKLGP) can sometimes be vastly more accurate for stationary kernels than alternative approaches such as inducing-point and mean-field approximations at similar computational complexity.

A simple and effective method for the alignment of generative models is the best-of-n policy, where n samples are drawn from a base policy, and ranked based on a reward function, and the highest ranking one is selected. A commonly used analytical expression in the literature claims that the KL divergence between the best-of-n policy and the base policy is equal to log (n) - (n-1)/n. We disprove the validity of this claim, and show that it is an upper bound on the actual KL divergence. We also explore the tightness of this upper bound in different regimes. Finally, we propose a new estimator for the KL divergence and empirically show that it provides a tight approximation through a few examples.

Knowledge distillation (KD) is generally considered as a technique for performing model compression and learned-label smoothing. However, in this paper, we study and investigate the KD approach from a new perspective: we study its efficacy in training a deeper network without any residual connections. We find that in most of the cases, non-residual student networks perform equally or better than their residual versions trained on raw data without KD (baseline network). Surprisingly, in some cases, they surpass the accuracy of baseline networks even with the inferior teachers. After a certain depth of non-residual student network, the accuracy drop, coming from the removal of residual connections, is substantial, and training with KD boosts the accuracy of the student up to a great extent; however, it does not fully recover the accuracy drop. Furthermore, we observe that the conventional teacher-student view of KD is incomplete and does not adequately explain our findings. We propose a novel interpretation of KD with the Trainee-Mentor hypothesis, which provides a holistic view of KD. We also present two viewpoints, loss landscape, and feature reuse, to explain the interplay between residual connections and KD. We substantiate our claims through extensive experiments on residual networks.

Although Kolmogorov-Arnold based interpretable networks (KAN) have strong theoretical expressiveness, they face significant parameter explosion and high-frequency feature capture challenges in high-dimensional tasks. To address this issue, we propose the Kolmogorov-Arnold-Fourier Network (KAF), which effectively integrates trainable Random Fourier Features (RFF) and a novel hybrid GELU-Fourier activation mechanism to balance parameter efficiency and spectral representation capabilities. Our key technical contributions include: (1) merging KAN's dual-matrix structure through matrix association properties to substantially reduce parameters; (2) introducing learnable RFF initialization strategies to eliminate spectral distortion in high-dimensional approximation tasks; (3) implementing an adaptive hybrid activation function that progressively enhances frequency representation during the training process. Comprehensive experiments demonstrate the superiority of our KAF across various domains including vision, NLP, audio processing, and differential equation-solving tasks, effectively combining theoretical interpretability with practical utility and computational efficiency.

Data augmentation is critical to the empirical success of modern self-supervised representation learning, such as contrastive learning and masked language modeling. However, a theoretical understanding of the exact role of augmentation remains limited. Recent work has built the connection between self-supervised learning and the approximation of the top eigenspace of a graph Laplacian operator, suggesting that learning a linear probe atop such representation can be connected to RKHS regression. Building on this insight, this work delves into a statistical analysis of augmentation-based pretraining. Starting from the isometry property, a geometric characterization of the target function given by the augmentation, we disentangle the effects of the model and the augmentation, and prove two generalization bounds that are free of model complexity. Our first bound works for an arbitrary encoder, where the prediction error is decomposed as the sum of an estimation error incurred by fitting a linear probe with RKHS regression, and an approximation error entailed by RKHS approximation. Our second bound specifically addresses the case where the encoder is near-optimal, that is it approximates the top-d eigenspace of the RKHS induced by the augmentation. A key ingredient in our analysis is the augmentation complexity, which we use to quantitatively compare different augmentations and analyze their impact on downstream performance.

Unlabeled data is a key component of modern machine learning. In general, the role of unlabeled data is to impose a form of smoothness, usually from the similarity information encoded in a base kernel, such as the epsilon-neighbor kernel or the adjacency matrix of a graph. This work revisits the classical idea of spectrally transformed kernel regression (STKR), and provides a new class of general and scalable STKR estimators able to leverage unlabeled data. Intuitively, via spectral transformation, STKR exploits the data distribution for which unlabeled data can provide additional information. First, we show that STKR is a principled and general approach, by characterizing a universal type of "target smoothness", and proving that any sufficiently smooth function can be learned by STKR. Second, we provide scalable STKR implementations for the inductive setting and a general transformation function, while prior work is mostly limited to the transductive setting. Third, we derive statistical guarantees for two scenarios: STKR with a known polynomial transformation, and STKR with kernel PCA when the transformation is unknown. Overall, we believe that this work helps deepen our understanding of how to work with unlabeled data, and its generality makes it easier to inspire new methods.

In the field of large language models (LLMs), Knowledge Distillation (KD) is a critical technique for transferring capabilities from teacher models to student models. However, existing KD methods face limitations and challenges in distillation of LLMs, including efficiency and insufficient measurement capabilities of traditional KL divergence. It is shown that LLMs can serve as an implicit reward function, which we define as a supplement to KL divergence. In this work, we propose Direct Preference Knowledge Distillation (DPKD) for LLMs. DPKD utilizes distribution divergence to represent the preference loss and implicit reward function. We re-formulate KD of LLMs into two stages: first optimizing and objective consisting of implicit reward and reverse KL divergence and then improving the preference probability of teacher outputs over student outputs. We conducted experiments and analysis on various datasets with LLM parameters ranging from 120M to 13B and demonstrate the broad applicability and effectiveness of our DPKD approach. Meanwhile, we prove the value and effectiveness of the introduced implicit reward and output preference in KD through experiments and theoretical analysis. The DPKD method outperforms the baseline method in both output response precision and exact match percentage. Code and data are available at https://aka.ms/dpkd.

We show that deep neural networks (DNNs) can efficiently learn any composition of functions with bounded F_{1}-norm, which allows DNNs to break the curse of dimensionality in ways that shallow networks cannot. More specifically, we derive a generalization bound that combines a covering number argument for compositionality, and the F_{1}-norm (or the related Barron norm) for large width adaptivity. We show that the global minimizer of the regularized loss of DNNs can fit for example the composition of two functions f^{*}=hcirc g from a small number of observations, assuming g is smooth/regular and reduces the dimensionality (e.g. g could be the modulo map of the symmetries of f^{*}), so that h can be learned in spite of its low regularity. The measures of regularity we consider is the Sobolev norm with different levels of differentiability, which is well adapted to the F_{1} norm. We compute scaling laws empirically and observe phase transitions depending on whether g or h is harder to learn, as predicted by our theory.