Haohan Wang, Zexue He, Zachary C. Lipton, Eric P. Xing

Despite impressive performance as evaluated on i.i.d. holdout data, deep neural networks depend heavily on superficial statistics of the training data and are liable to break under distribution shift. For example, subtle changes to the background or texture of an image can break a seemingly powerful classifier. Building on previous work on domain generalization, we hope to produce a classifier that will generalize to previously unseen domains, even when domain identifiers are not available during training. This setting is challenging because the model may extract many distribution-specific (superficial) signals together with distribution-agnostic (semantic) signals. To overcome this challenge, we incorporate the gray-level co-occurrence matrix (GLCM) to extract patterns that our prior knowledge suggests are superficial: they are sensitive to the texture but unable to capture the gestalt of an image. Then we introduce two techniques for improving our networks' out-of-sample performance. The first method is built on the reverse gradient method that pushes our model to learn representations from which the GLCM representation is not predictable. The second method is built on the independence introduced by projecting the model's representation onto the subspace orthogonal to GLCM representation's. We test our method on the battery of standard domain generalization data sets and, interestingly, achieve comparable or better performance as compared to other domain generalization methods that explicitly require samples from the target distribution for training.

ShahRukh Athar, Evgeny Burnaev, Victor Lempitsky

We present a new latent model of natural images that can be learned on large-scale datasets. The learning process provides a latent embedding for every image in the training dataset, as well as a deep convolutional network that maps the latent space to the image space. After training, the new model provides a strong and universal image prior for a variety of image restoration tasks such as large-hole inpainting, superresolution, and colorization. To model high-resolution natural images, our approach uses latent spaces of very high dimensionality (one to two orders of magnitude higher than previous latent image models). To tackle this high dimensionality, we use latent spaces with a special manifold structure (convolutional manifolds) parameterized by a ConvNet of a certain architecture. In the experiments, we compare the learned latent models with latent models learned by autoencoders, advanced variants of generative adversarial networks, and a strong baseline system using simpler parameterization of the latent space. Our model outperforms the competing approaches over a range of restoration tasks.

Leonardo Hernandez Cano, Maxine Perroni-Scharf, Neil Dhir, Arun Ramamurthy, Armando Solar-Lezama

We present Structured World Modeling for Policy Optimization (SWMPO), a framework for unsupervised learning of neurosymbolic Finite State Machines (FSM) that capture environmental structure for policy optimization. Traditional unsupervised world modeling methods rely on unstructured representations, such as neural networks, that do not explicitly represent high-level patterns within the system (e.g., patterns in the dynamics of regions such as \emph{water} and \emph{land}).Instead, SWMPO models the environment as a finite state machine (FSM), where each state corresponds to a specific region with distinct dynamics. This structured representation can then be leveraged for tasks like policy optimization. Previous works that synthesize FSMs for this purpose have been limited to discrete spaces, not continuous spaces. Instead, our proposed FSM synthesis algorithm operates in an unsupervised manner, leveraging low-level features from unprocessed, non-visual data, making it adaptable across various domains. The synthesized FSM models are expressive enough to be used in a model-based Reinforcement Learning scheme that leverages offline data to efficiently synthesize environment-specific world models.We demonstrate the advantages of SWMPO by benchmarking its environment modeling capabilities in simulated environments.

Ethan Rathbun, Alina Oprea, Christopher Amato

Recent works have demonstrated the vulnerability of Deep Reinforcement Learning (DRL) algorithms against training-time, backdoor poisoning attacks. The objectives of these attacks are twofold: induce pre-determined, adversarial behavior in the agent upon observing a fixed trigger during deployment while allowing the agent to solve its intended task during training. Prior attacks assume arbitrary control over the agent's rewards, inducing values far outside the environment's natural constraints. This results in brittle attacks that fail once the proper reward constraints are enforced. Thus, in this work we propose a new class of backdoor attacks against DRL which are the first to achieve state of the art performance under strict reward constraints. These ``inception'' attacks manipulate the agent's training data -- inserting the trigger into prior observations and replacing high return actions with those of the targeted adversarial behavior. We formally define these attacks and prove they achieve both adversarial objectives against arbitrary Markov Decision Processes (MDP). Using this framework we devise an online inception attack which achieves an 100% attack success rate on multiple environments under constrained rewards while minimally impacting the agent's task performance.

Sirui Xie, Junning Huang, Lanxin Lei, Chunxiao Liu, Zheng Ma, Wei Zhang, Liang Lin

Reinforcement learning agents need exploratory behaviors to escape from local optima. These behaviors may include both immediate dithering perturbation and temporally consistent exploration. To achieve these, a stochastic policy model that is inherently consistent through a period of time is in desire, especially for tasks with either sparse rewards or long term information. In this work, we introduce a novel on-policy temporally consistent exploration strategy - Neural Adaptive Dropout Policy Exploration (NADPEx) - for deep reinforcement learning agents. Modeled as a global random variable for conditional distribution, dropout is incorporated to reinforcement learning policies, equipping them with inherent temporal consistency, even when the reward signals are sparse. Two factors, gradients' alignment with the objective and KL constraint in policy space, are discussed to guarantee NADPEx policy's stable improvement. Our experiments demonstrate that NADPEx solves tasks with sparse reward while naive exploration and parameter noise fail. It yields as well or even faster convergence in the standard mujoco benchmark for continuous control.

Jun Gao, Di He, Xu Tan, Tao Qin, Liwei Wang, Tieyan Liu

We study an interesting problem in training neural network-based models for natural language generation tasks, which we call the \emph{representation degeneration problem}. We observe that when training a model for natural language generation tasks through likelihood maximization with the weight tying trick, especially with big training datasets, most of the learnt word embeddings tend to degenerate and be distributed into a narrow cone, which largely limits the representation power of word embeddings. We analyze the conditions and causes of this problem and propose a novel regularization method to address it. Experiments on language modeling and machine translation show that our method can largely mitigate the representation degeneration problem and achieve better performance than baseline algorithms.

Iou-Jen Liu, Jian Peng, Alexander Schwing

A zoo of deep nets is available these days for almost any given task, and it is increasingly unclear which net to start with when addressing a new task, or which net to use as an initialization for fine-tuning a new model. To address this issue, in this paper, we develop knowledge flow which moves ‘knowledge’ from multiple deep nets, referred to as teachers, to a new deep net model, called the student. The structure of the teachers and the student can differ arbitrarily and they can be trained on entirely different tasks with different output spaces too. Upon training with knowledge flow the student is independent of the teachers. We demonstrate our approach on a variety of supervised and reinforcement learning tasks, outperforming fine-tuning and other ‘knowledge exchange’ methods.

Luke Metz, Niru Maheswaranathan, Brian Cheung, Jascha Sohl-Dickstein

A major goal of unsupervised learning is to discover data representations that are useful for subsequent tasks, without access to supervised labels during training. Typically, this involves minimizing a surrogate objective, such as the negative log likelihood of a generative model, with the hope that representations useful for subsequent tasks will arise as a side effect. In this work, we propose instead to directly target later desired tasks by meta-learning an unsupervised learning rule which leads to representations useful for those tasks. Specifically, we target semi-supervised classification performance, and we meta-learn an algorithm -- an unsupervised weight update rule -- that produces representations useful for this task. Additionally, we constrain our unsupervised update rule to a be a biologically-motivated, neuron-local function, which enables it to generalize to different neural network architectures, datasets, and data modalities. We show that the meta-learned update rule produces useful features and sometimes outperforms existing unsupervised learning techniques. We further show that the meta-learned unsupervised update rule generalizes to train networks with different widths, depths, and nonlinearities. It also generalizes to train on data with randomly permuted input dimensions and even generalizes from image datasets to a text task.

Xiaojun Xu, jinghan jia, Yuanshun Yao, Yang Liu, Hang Li

We propose an imperceptible multi-bit text watermark embedded by paraphrasing with LLMs. We fine-tune a pair of LLM paraphrasers that are designed to behave differently so that their paraphrasing difference reflected in the text semantics can be identified by a trained decoder. To embed our multi-bit watermark, we use two paraphrasers alternatively to encode the pre-defined binary code at the sentence level. Then we use a text classifier as the decoder to decode each bit of the watermark. Through extensive experiments, we show that our watermarks can achieve over 99.99% detection AUC with small (1.1B) text paraphrasers while keeping the semantic information of the original sentence. More importantly, our pipeline is robust under word substitution and sentence paraphrasing perturbations and generalizes well to out-of-distributional data. We also show the stealthiness of our watermark with LLM-based evaluation.

Adel Javanmard, Vahab Mirrokni, Jean Pouget-Abadie

Estimating causal effects from randomized experiments is only possible if participants are willing to disclose their potentially sensitive responses. Differential privacy, a widely used framework for ensuring an algorithm’s privacy guarantees, can encourage participants to share their responses without the risk of de-anonymization. However, many mechanisms achieve differential privacy by adding noise to the original dataset, which reduces the precision of causal effect estimation. This introduces a fundamental trade-off between privacy and variance when performing causal analyses on differentially private data.In this work, we propose a new differentially private mechanism, \textsc{Cluster-DP}, which leverages a given cluster structure in the data to improve the privacy-variance trade-off. While our results apply toany clustering, we demonstrate that selecting higher-quality clusters—according to a quality metric we introduce—can decrease the variance penalty without compromising privacy guarantees. Finally, we evaluate the theoretical and empirical performance of our \textsc{Cluster-DP} algorithm on both real and simulated data, comparing it to common baselines, including two special cases of our algorithm: its unclustered version and a uniform-prior version.

Panayotis Mertikopoulos, Bruno Lecouat, Houssam Zenati, Chuan-Sheng Foo, Vijay Chandrasekhar, Georgios Piliouras

Owing to their connection with generative adversarial networks (GANs), saddle-point problems have recently attracted considerable interest in machine learning and beyond. By necessity, most theoretical guarantees revolve around convex-concave (or even linear) problems; however, making theoretical inroads towards efficient GAN training depends crucially on moving beyond this classic framework. To make piecemeal progress along these lines, we analyze the behavior of mirror descent (MD) in a class of non-monotone problems whose solutions coincide with those of a naturally associated variational inequality – a property which we call coherence. We first show that ordinary, “vanilla” MD converges under a strict version of this condition, but not otherwise; in particular, it may fail to converge even in bilinear models with a unique solution. We then show that this deficiency is mitigated by optimism: by taking an “extra-gradient” step, optimistic mirror descent (OMD) converges in all coherent problems. Our analysis generalizes and extends the results of Daskalakis et al. [2018] for optimistic gradient descent (OGD) in bilinear problems, and makes concrete headway for provable convergence beyond convex-concave games. We also provide stochastic analogues of these results, and we validate our analysis by numerical experiments in a wide array of GAN models (including Gaussian mixture models, and the CelebA and CIFAR-10 datasets).

Patrick Fernandes, Miltiadis Allamanis, Marc Brockschmidt

Summarization of long sequences into a concise statement is a core problem in natural language processing, requiring non-trivial understanding of the input. Based on the promising results of graph neural networks on highly structured data, we develop a framework to extend existing sequence encoders with a graph component that can reason about long-distance relationships in weakly structured data such as text. In an extensive evaluation, we show that the resulting hybrid sequence-graph models outperform both pure sequence models as well as pure graph models on a range of summarization tasks.

Ivan Chelombiev, Conor Houghton, Cian O'Donnell

To improve how neural networks function it is crucial to understand their learning process. The information bottleneck theory of deep learning proposes that neural networks achieve good generalization by compressing their representations to disregard information that is not relevant to the task. However, empirical evidence for this theory is conflicting, as compression was only observed when networks used saturating activation functions. In contrast, networks with non-saturating activation functions achieved comparable levels of task performance but did not show compression. In this paper we developed more robust mutual information estimation techniques, that adapt to hidden activity of neural networks and produce more sensitive measurements of activations from all functions, especially unbounded functions. Using these adaptive estimation techniques, we explored compression in networks with a range of different activation functions. With two improved methods of estimation, firstly, we show that saturation of the activation function is not required for compression, and the amount of compression varies between different activation functions. We also find that there is a large amount of variation in compression between different network initializations. Secondary, we see that L2 regularization leads to significantly increased compression, while preventing overfitting. Finally, we show that only compression of the last layer is positively correlated with generalization.

Jennifer Brennan, Sébastien Lahaie, Adel Javanmard, Nick Doudchenko, Jean Pouget-Abadie

In experimental causal inference, we distinguish between two sources of uncertainty: design uncertainty, due to the treatment assignment mechanism, and sampling uncertainty, when the sample is drawn from a super-population. This distinction matters in settings with small fixed samples and heterogeneous treatment effects, as in geographical experiments. The standard bootstrap procedure most often used by practitioners primarily estimates sampling uncertainty, and the causal bootstrap procedure, which accounts for design uncertainty, was developed for the completely randomized design and the difference-in-means estimator, whereas non-standard designs and estimators are often used in these low-power regimes. We address this gap by proposing an integer program which computes numerically the worst-case copula used as an input to the causal bootstrap method, in a wide range of settings. Specifically, we prove the asymptotic validity of our approach for unconfounded, conditionally unconfounded, and and individualistic with bounded confoundedness assignments, as well as generalizing to any linear-in-treatment and quadratic-in-treatment estimators. We demonstrate the refined confidence intervals achieved through simulations of small geographical experiments.

Charlie Tan, Joey Bose, Chen Lin, Leon Klein, Michael Bronstein, Alexander Tong

Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann generators tackle this problem by pairing normalizing flows with importance sampling to obtain uncorrelated samples under the target distribution. In this paper, we extend the Boltzmann generator framework with two key contributions, denoting our framework Sequential Boltzmann Generators (SBG). The first is a highly efficient Transformer-based normalizing flow operating directly on all-atom Cartesian coordinates. In contrast to the equivariant continuous flows of prior methods, we leverage exactly invertible non-equivariant architectures which are highly efficient during both sample generation and likelihood evaluation. This efficiency unlocks more sophisticated inference strategies beyond standard importance sampling. In particular, we perform inference-time scaling of flow samples using a continuous-time variant of sequential Monte Carlo, in which flow samples are transported towards the target distribution with annealed Langevin dynamics. SBG achieves state-of-the-art performance w.r.t. all metrics on peptide systems, demonstrating the first equilibrium sampling in Cartesian coordinates of tri-, tetra- and hexa-peptides that were thus far intractable for prior Boltzmann generators.

Sho Yaida

The notion of the stationary equilibrium ensemble has played a central role in statistical mechanics. In machine learning as well, training serves as generalized equilibration that drives the probability distribution of model parameters toward stationarity. Here, we derive stationary fluctuation-dissipation relations that link measurable quantities and hyperparameters in the stochastic gradient descent algorithm. These relations hold exactly for any stationary state and can in particular be used to adaptively set training schedule. We can further use the relations to efficiently extract information pertaining to a loss-function landscape such as the magnitudes of its Hessian and anharmonicity. Our claims are empirically verified.

Yan Zhang, Jonathon Hare, Adam Prügel-Bennett

Representations of sets are challenging to learn because operations on sets should be permutation-invariant. To this end, we propose a Permutation-Optimisation module that learns how to permute a set end-to-end. The permuted set can be further processed to learn a permutation-invariant representation of that set, avoiding a bottleneck in traditional set models. We demonstrate our model's ability to learn permutations and set representations with either explicit or implicit supervision on four datasets, on which we achieve state-of-the-art results: number sorting, image mosaics, classification from image mosaics, and visual question answering.

Niclas Dern, John Cunningham, Geoff Pleiss

Classic ensembles generalize better than any single component model. In contrast, recent empirical studies find that modern ensembles of (overparameterized) neural networks may not provide any inherent generalization advantage over single but larger neural networks. This paper clarifies how modern overparameterized ensembles differ from their classic underparameterized counterparts, using ensembles of random feature (RF) regressors as a basis for developing theory. In contrast to the underparameterized regime, where ensembling typically induces regularization and increases generalization, we prove with minimal assumptions that infinite ensembles of overparameterized RF regressors become pointwise equivalent to (single) infinite-width RF regressors, and finite width ensembles rapidly converge to single models with the same parameter budget. These results, which are exact for ridgeless models and approximate for small ridge penalties, imply that overparameterized ensembles and single large models exhibit nearly identical generalization. We further characterize the predictive variance amongst ensemble members, demonstrating that it quantifies the expected effects of increasing capacity rather than capturing any conventional notion of uncertainty. Our results challenge common assumptions about the advantages of ensembles in overparameterized settings, prompting a reconsideration of how well intuitions from underparameterized ensembles transfer to deep ensembles and the overparameterized regime.

Jiaqi Chen, Bang Zhang, Ruotian Ma, Peisong Wang, Xiaodan Liang, Zhaopeng Tu, Xiaolong Li, Kwan-Yee K. Wong

Evaluating the step-by-step reliability of large language model (LLM) reasoning, such as Chain-of-Thought, remains challenging due to the difficulty and cost of obtaining high-quality step-level supervision. In this paper, we introduce Self-Play Critic (SPC), a novel approach where a critic model evolves its ability to assess reasoning steps through adversarial self-play games, eliminating the need for manual step-level annotation. SPC involves fine-tuning two copies of a base model to play two roles, namely a "sneaky generator" that deliberately produces erroneous steps designed to be difficult to detect, and a "critic" that analyzes the correctness of reasoning steps. These two models engage in an adversarial game in which the generator aims to fool the critic, while the critic model seeks to identify the generator's errors. Using reinforcement learning based on the game outcomes, the models iteratively improve; the winner of each confrontation receives a positive reward and the loser receives a negative reward, driving continuous self-evolution. Experiments on three reasoning process benchmarks (ProcessBench, PRM800K, DeltaBench) demonstrate that our SPC progressively enhances its error detection capabilities (e.g., accuracy increases from 70.8% to 77.7% on ProcessBench) and surpasses strong baselines, including distilled R1 model. Furthermore, SPC can guide the test-time search of diverse LLMs and significantly improve their mathematical reasoning performance on MATH500 and AIME2024, surpassing those guided by state-of-the-art process reward models.

Keerthi, S., Sindhwani, Vikas, Chapelle, Olivier

We consider the task of tuning hyperparameters in SVM models based on minimizing a smooth performance validation function, e.g., smoothed k-fold crossvalidation error, using non-linear optimization techniques. The key computation in this approach is that of the gradient of the validation function with respect to hyperparameters. We show that for large-scale problems involving a wide choice of kernel-based models and validation functions, this computation can be very efficiently done; often within just a fraction of the training time. Empirical results show that a near-optimal set of hyperparameters can be identified by our approach with very few training rounds and gradient computations. .

Wei Wang, Yuan Sun, Saman Halgamuge

Generative adversarial nets (GANs) are widely used to learn the data sampling process and their performance may heavily depend on the loss functions, given a limited computational budget. This study revisits MMD-GAN that uses the maximum mean discrepancy (MMD) as the loss function for GAN and makes two contributions. First, we argue that the existing MMD loss function may discourage the learning of fine details in data as it attempts to contract the discriminator outputs of real data. To address this issue, we propose a repulsive loss function to actively learn the difference among the real data by simply rearranging the terms in MMD. Second, inspired by the hinge loss, we propose a bounded Gaussian kernel to stabilize the training of MMD-GAN with the repulsive loss function. The proposed methods are applied to the unsupervised image generation tasks on CIFAR-10, STL-10, CelebA, and LSUN bedroom datasets. Results show that the repulsive loss function significantly improves over the MMD loss at no additional computational cost and outperforms other representative loss functions. The proposed methods achieve an FID score of 16.21 on the CIFAR-10 dataset using a single DCGAN network and spectral normalization.

Wenda Zhou, Victor Veitch, Morgane Austern, Ryan P. Adams, Peter Orbanz

Modern neural networks are highly overparameterized, with capacity to substantially overfit to training data. Nevertheless, these networks often generalize well in practice. It has also been observed that trained networks can often be ``compressed to much smaller representations. The purpose of this paper is to connect these two empirical observations. Our main technical result is a generalization bound for compressed networks based on the compressed size that, combined with off-the-shelf compression algorithms, leads to state-of-the-art generalization guarantees. In particular, we provide the first non-vacuous generalization guarantees for realistic architectures applied to the ImageNet classification problem. Additionally, we show that compressibility of models that tend to overfit is limited. Empirical results show that an increase in overfitting increases the number of bits required to describe a trained network.

Yao-Hung Hubert Tsai, Paul Pu Liang, Amir Zadeh, Louis-Philippe Morency, Ruslan Salakhutdinov

Learning multimodal representations is a fundamentally complex research problem due to the presence of multiple heterogeneous sources of information. Although the presence of multiple modalities provides additional valuable information, there are two key challenges to address when learning from multimodal data: 1) models must learn the complex intra-modal and cross-modal interactions for prediction and 2) models must be robust to unexpected missing or noisy modalities during testing. In this paper, we propose to optimize for a joint generative-discriminative objective across multimodal data and labels. We introduce a model that factorizes representations into two sets of independent factors: multimodal discriminative and modality-specific generative factors. Multimodal discriminative factors are shared across all modalities and contain joint multimodal features required for discriminative tasks such as sentiment prediction. Modality-specific generative factors are unique for each modality and contain the information required for generating data. Experimental results show that our model is able to learn meaningful multimodal representations that achieve state-of-the-art or competitive performance on six multimodal datasets. Our model demonstrates flexible generative capabilities by conditioning on independent factors and can reconstruct missing modalities without significantly impacting performance. Lastly, we interpret our factorized representations to understand the interactions that influence multimodal learning.

Masahiro Kato, Takeshi Teshima, Junya Honda

We consider the problem of learning a binary classifier only from positive data and unlabeled data (PU learning). Recent methods of PU learning commonly assume that the labeled positive data are identically distributed as the unlabeled positive data. However, this assumption is unrealistic in many instances of PU learning because it fails to capture the existence of a selection bias in the labeling process. When the data has a selection bias, it is difficult to learn the Bayes optimal classifier by conventional methods of PU learning. In this paper, we propose a method to partially identify the classifier. The proposed algorithm learns a scoring function that preserves the order induced by the class posterior under mild assumptions, which can be used as a classifier by setting an appropriate threshold. Through experiments, we show that the method outperforms previous methods for PU learning on various real-world datasets.

Yuzhou Gu, Zhao Song, Junze Yin

Softmax distributions are widely used in machine learning, including Large Language Models (LLMs), where the attention unit uses softmax distributions. We abstract the attention unit as the softmax model, where given a vector input, the model produces an output drawn from the softmax distribution (which depends on the vector input). We consider the fundamental problem of binary hypothesis testing in the setting of softmax models. That is, given an unknown softmax model, which is known to be one of the two given softmax models, how many queries are needed to determine which one is the truth? We show that the sample complexity is asymptotically $O({ϵ}^{-2})$ where $ϵ$ is a certain distance between the parameters of the models. Furthermore, we draw an analogy between the softmax model and the leverage score model, an important tool for algorithm design in linear algebra and graph theory. The leverage score model, on a high level, is a model which, given a vector input, produces an output drawn from a distribution dependent on the input. We obtain similar results for the binary hypothesis testing problem for leverage score models.

Pourchot, Sigaud

Deep neuroevolution and deep reinforcement learning (deep RL) algorithms are two popular approaches to policy search. The former is widely applicable and rather stable, but suffers from low sample efficiency. By contrast, the latter is more sample efficient, but the most sample efficient variants are also rather unstable and highly sensitive to hyper-parameter setting. So far, these families of methods have mostly been compared as competing tools. However, an emerging approach consists in combining them so as to get the best of both worlds. Two previously existing combinations use either an ad hoc evolutionary algorithm or a goal exploration process together with the Deep Deterministic Policy Gradient (DDPG) algorithm, a sample efficient off-policy deep RL algorithm. In this paper, we propose a different combination scheme using the simple cross-entropy method (CEM) and Twin Delayed Deep Deterministic policy gradient (TD3), another off-policy deep RL algorithm which improves over DDPG. We evaluate the resulting method, CEM-RL, on a set of benchmarks classically used in deep RL. We show that CEM-RL benefits from several advantages over its competitors and offers a satisfactory trade-off between performance and sample efficiency.

Yi Zhou, Junjie Yang, Huishuai Zhang, Yingbin Liang, Vahid Tarokh

Stochastic gradient descent (SGD) has been found to be surprisingly effective in training a variety of deep neural networks. However, there is still a lack of understanding on how and why SGD can train these complex networks towards a global minimum. In this study, we establish the convergence of SGD to a global minimum for nonconvex optimization problems that are commonly encountered in neural network training. Our argument exploits the following two important properties: 1) the training loss can achieve zero value (approximately), which has been widely observed in deep learning; 2) SGD follows a star-convex path, which is verified by various experiments in this paper. In such a context, our analysis shows that SGD, although has long been considered as a randomized algorithm, converges in an intrinsically deterministic manner to a global minimum.

Jianan Li, Jimei Yang, Aaron Hertzmann, Jianming Zhang, Tingfa Xu

Layout is important for graphic design and scene generation. We propose a novel Generative Adversarial Network, called LayoutGAN, that synthesizes layouts by modeling geometric relations of different types of 2D elements. The generator of LayoutGAN takes as input a set of randomly-placed 2D graphic elements and uses self-attention modules to refine their labels and geometric parameters jointly to produce a realistic layout. Accurate alignment is critical for good layouts. We thus propose a novel differentiable wireframe rendering layer that maps the generated layout to a wireframe image, upon which a CNN-based discriminator is used to optimize the layouts in image space. We validate the effectiveness of LayoutGAN in various experiments including MNIST digit generation, document layout generation, clipart abstract scene generation and tangram graphic design.

Yikuan Hu, Jifeng Zhu, Lanrui Tang, Chen Huang

Knowledge graphs (KGs), with their structured representation capabilities, offer promising avenue for enhancing Retrieval Augmented Generation (RAG) systems, leading to the development of KG-RAG systems. Nevertheless, existing methods often struggle to achieve effective synergy between system effectiveness and cost efficiency, leading to neither unsatisfying performance nor excessive LLM prompt tokens and inference time. To this end, this paper proposes REMINDRAG, which employs an LLM-guided graph traversal featuring node exploration, node exploitation, and, most notably, memory replay, to improve both system effectiveness and cost efficiency. Specifically, REMINDRAG memorizes traversal experience within KG edge embeddings, mirroring the way LLMs "memorize" world knowledge within their parameters, but in a train-free manner. We theoretically and experimentally confirm the effectiveness of REMINDRAG, demonstrating its superiority over existing baselines across various benchmark datasets and LLM backbones. Our code is available at https://github.com/kilgrims/ReMindRAG.

Fengchun Qiao, Yanlin Chen, Xi Peng

Ensemble learning is a powerful approach for improving generalization under distribution shifts, but its effectiveness heavily depends on how individual models are combined. Existing methods often optimize ensemble weights based on validation data, which may not represent unseen test distributions, leading to suboptimal performance in out-of-distribution (OoD) settings. Inspired by Distributionally Robust Optimization (DRO), we propose Structure-informed Risk Minimization (SRM), a principled framework that learns robust ensemble weights without access to test data. Unlike standard DRO, which defines uncertainty sets based on divergence metrics alone, SRM incorporates structural information of training distributions, ensuring that the uncertainty set aligns with plausible real-world shifts. This approach mitigates the over-pessimism of traditional worst-case optimization while maintaining robustness. We introduce a computationally efficient optimization algorithm with theoretical guarantees and demonstrate that SRM achieves superior OoD generalization compared to existing ensemble combination strategies across diverse benchmarks. Code is available at: https://github.com/deep-real/SRM.

Petar Veličković, William Fedus, William L. Hamilton, Pietro Liò, Yoshua Bengio, R Devon Hjelm

We present Deep Graph Infomax (DGI), a general approach for learning node representations within graph-structured data in an unsupervised manner. DGI relies on maximizing mutual information between patch representations and corresponding high-level summaries of graphs---both derived using established graph convolutional network architectures. The learnt patch representations summarize subgraphs centered around nodes of interest, and can thus be reused for downstream node-wise learning tasks. In contrast to most prior approaches to unsupervised learning with GCNs, DGI does not rely on random walk objectives, and is readily applicable to both transductive and inductive learning setups. We demonstrate competitive performance on a variety of node classification benchmarks, which at times even exceeds the performance of supervised learning.

Yu Bai, Tengyu Ma, Andrej Risteski

While Generative Adversarial Networks (GANs) have empirically produced impressive results on learning complex real-world distributions, recent works have shown that they suffer from lack of diversity or mode collapse. The theoretical work of Arora et al. (2017a) suggests a dilemma about GANs’ statistical properties: powerful discriminators cause overfitting, whereas weak discriminators cannot detect mode collapse. By contrast, we show in this paper that GANs can in principle learn distributions in Wasserstein distance (or KL-divergence in many cases) with polynomial sample complexity, if the discriminator class has strong distinguishing power against the particular generator class (instead of against all possible generators). For various generator classes such as mixture of Gaussians, exponential families, and invertible and injective neural networks generators, we design corresponding discriminators (which are often neural nets of specific architectures) such that the Integral Probability Metric (IPM) induced by the discriminators can provably approximate the Wasserstein distance and/or KL-divergence. This implies that if the training is successful, then the learned distribution is close to the true distribution in Wasserstein distance or KL divergence, and thus cannot drop modes. Our preliminary experiments show that on synthetic datasets the test IPM is well correlated with KL divergence or the Wasserstein distance, indicating that the lack of diversity in GANs may be caused by the sub-optimality in optimization instead of statistical inefficiency.

Nan Lu, Gang Niu, Aditya Krishna Menon, Masashi Sugiyama

Empirical risk minimization (ERM), with proper loss function and regularization, is the common practice of supervised classification. In this paper, we study training arbitrary (from linear to deep) binary classifier from only unlabeled (U) data by ERM. We prove that it is impossible to estimate the risk of an arbitrary binary classifier in an unbiased manner given a single set of U data, but it becomes possible given two sets of U data with different class priors. These two facts answer a fundamental question---what the minimal supervision is for training any binary classifier from only U data. Following these findings, we propose an ERM-based learning method from two sets of U data, and then prove it is consistent. Experiments demonstrate the proposed method could train deep models and outperform state-of-the-art methods for learning from two sets of U data.

Childs, Andrew M., Li, Tongyang, Liu, Jin-Peng, Wang, Chunhao, Zhang, Ruizhe

Given a convex function $f:{\mathbb{R}}^d\to \mathbb{R}$, the problem of sampling from a distribution $\propto e^{-f(x)}$ is called log-concave sampling. This task has wide applications in machine learning, physics, statistics, etc. In this work, we develop quantum algorithms for sampling log-concave distributions and for estimating their normalizing constants ${\int }_{{\mathbb{R}}^d}{e}^{-f(x)}\mathrm{d}x$. First, we use underdamped Langevin diffusion to develop quantum algorithms that match the query complexity (in terms of the condition number $\kappa$ and dimension $d$) of analogous classical algorithms that use gradient (first-order) queries, even though the quantum algorithms use only evaluation (zeroth-order) queries. For estimating normalizing constants, these algorithms also achieve quadratic speedup in the multiplicative error $ϵ$. Second, we develop quantum Metropolis-adjusted Langevin algorithms with query complexity $\tilde{O}({\kappa }^{1/2}d)$ and $\tilde{O}({\kappa }^{1/2}{d}^{3/2}/ϵ)$ for log-concave sampling and normalizing constant estimation, respectively, achieving polynomial speedups in $\kappa ,d,ϵ$ over the best known classical algorithms by exploiting quantum analogs of the Monte Carlo method and quantum walks. We also prove a $1/{ϵ}^{1-o(1)}$ quantum lower bound for estimating normalizing constants, implying near-optimality of our quantum algorithms in $ϵ$.

Raza Habib, David Barber

We introduce Auxiliary Variational MCMC, a novel framework for learning MCMC kernels that combines recent advances in variational inference with insights drawn from traditional auxiliary variable MCMC methods such as Hamiltonian Monte Carlo. Our framework exploits low dimensional structure in the target distribution in order to learn a more efficient MCMC sampler. The resulting sampler is able to suppress random walk behaviour and mix between modes efficiently, without the need to compute gradients of the target distribution. We test our sampler on a number of challenging distributions, where the underlying structure is known, and on the task of posterior sampling in Bayesian logistic regression. Code to reproduce all experiments is available at https://github.com/AVMCMC/AuxiliaryVariationalMCMC .

Ting Jiang, Yixiao Wang, Hancheng Ye, Zishan Shao, Jingwei Sun, Jingyang Zhang, Zekai Chen, Jianyi Zhang, Yiran Chen, Hai Li

Diffusion models have achieved remarkable success in generative tasks but suffer from high computational costs due to their iterative sampling process and quadratic‐attention costs. Existing training-free acceleration strategies that reduce per-step computation cost, while effectively reducing sampling time, demonstrate low faithfulness compared to the original baseline. We hypothesize that this fidelity gap arises because (a) different prompts correspond to varying denoising trajectory, and (b) such methods do not consider the underlying ODE formulation and its numerical solution. In this paper, we propose **Stability-guided Adaptive Diffusion Acceleration (SADA)**, a novel paradigm that unifies step-wise and token-wise sparsity decisions via a single stability criterion to accelerate sampling of ODE-based generative models (Diffusion and Flow-matching). For (a), SADA adaptively allocates sparsity based on the sampling trajectory. For (b), SADA introduces principled approximation schemes that leverage the precise gradient information from the numerical ODE solver.Comprehensive evaluations on SD‐2, SDXL, and Flux using both EDM and DPM++ solvers reveal consistent $\ge 1.8\times$ speedups with minimal fidelity degradation (LPIPS $\le 0.10$ and FID $\le 4.5$) compared to unmodified baselines, significantly outperforming prior methods.Moreover, SADA adapts seamlessly to other pipelines and modalities: It accelerates ControlNet without any modifications and speeds up MusicLDM by \(1.8\times\) with \(\sim 0.01\) spectrogram LPIPS.Our code is available at: [https://github.com/Ting-Justin-Jiang/sada-icml](https://github.com/Ting-Justin-Jiang/sada-icml).

James Jordon, Jinsung Yoon, Mihaela van der Schaar

Machine learning has the potential to assist many communities in using the large datasets that are becoming more and more available. Unfortunately, much of that potential is not being realized because it would require sharing data in a way that compromises privacy. In this paper, we investigate a method for ensuring (differential) privacy of the generator of the Generative Adversarial Nets (GAN) framework. The resulting model can be used for generating synthetic data on which algorithms can be trained and validated, and on which competitions can be conducted, without compromising the privacy of the original dataset. Our method modifies the Private Aggregation of Teacher Ensembles (PATE) framework and applies it to GANs. Our modified framework (which we call PATE-GAN) allows us to tightly bound the influence of any individual sample on the model, resulting in tight differential privacy guarantees and thus an improved performance over models with the same guarantees. We also look at measuring the quality of synthetic data from a new angle; we assert that for the synthetic data to be useful for machine learning researchers, the relative performance of two algorithms (trained and tested) on the synthetic dataset should be the same as their relative performance (when trained and tested) on the original dataset. Our experiments, on various datasets, demonstrate that PATE-GAN consistently outperforms the state-of-the-art method with respect to this and other notions of synthetic data quality.

Marton Havasi, Robert Peharz, José Miguel Hernández-Lobato

While deep neural networks are a highly successful model class, their large memory footprint puts considerable strain on energy consumption, communication bandwidth, and storage requirements. Consequently, model size reduction has become an utmost goal in deep learning. A typical approach is to train a set of deterministic weights, while applying certain techniques such as pruning and quantization, in order that the empirical weight distribution becomes amenable to Shannon-style coding schemes. However, as shown in this paper, relaxing weight determinism and using a full variational distribution over weights allows for more efficient coding schemes and consequently higher compression rates. In particular, following the classical bits-back argument, we encode the network weights using a random sample, requiring only a number of bits corresponding to the Kullback-Leibler divergence between the sampled variational distribution and the encoding distribution. By imposing a constraint on the Kullback-Leibler divergence, we are able to explicitly control the compression rate, while optimizing the expected loss on the training set. The employed encoding scheme can be shown to be close to the optimal information-theoretical lower bound, with respect to the employed variational family. Our method sets new state-of-the-art in neural network compression, as it strictly dominates previous approaches in a Pareto sense: On the benchmarks LeNet-5/MNIST and VGG-16/CIFAR-10, our approach yields the best test performance for a fixed memory budget, and vice versa, it achieves the highest compression rates for a fixed test performance.

Yuxuan Cai, Yizhuang Zhou, Qi Han, Jianjian Sun, Xiangwen Kong, Jun Li, Xiangyu Zhang

We propose a new neural network design paradigm Reversible Column Network (RevCol). The main body of RevCol is composed of multiple copies of subnetworks, named columns respectively, between which multi-level reversible connections are employed. Such architectural scheme attributes RevCol very different behavior from conventional networks: during forward propagation, features in RevCol are learned to be gradually disentangled when passing through each column, whose total information is maintained rather than compressed or discarded as other network does. Our experiments suggest that CNN-style RevCol models can achieve very competitive performances on multiple computer vision tasks such as image classification, object detection and semantic segmentation, especially with large parameter budget and large dataset. For example, after ImageNet-22K pre-training, RevCol-XL obtains 88.2% ImageNet-1K accuracy. Given more pre-training data, our largest model RevCol-H reaches 90.0% on ImageNet-1K, 63.8% AP${}_{box}$ on COCO detection minival set, 61.0% mIoU on ADE20k segmentation. To our knowledge, it is the best COCO detection and ADE20k segmentation result among pure (static) CNN models. Moreover, as a general macro architecture fashion, RevCol can also be introduced into transformers or other neural networks, which is demonstrated to improve the performances in both computer vision and NLP tasks. We release code and models at https://github.com/megvii-research/RevCol

Yuxin Chen, Changho Suh

This paper explores the preference-based top-K rank aggregation problem. Suppose that a collection of items is repeatedly compared in pairs, and one wishes to recover a consistent ordering that emphasizes the top-K ranked items, based on partially revealed preferences. We focus on the Bradley-Terry-Luce (BTL) model that postulates a set of latent preference scores underlying all items, where the odds of paired comparisons depend only on the relative scores of the items involved. We characterize the minimax limits on identifiability of top-K ranked items, in the presence of random and non-adaptive sampling. Our results highlight a separation measure that quantifies the gap of preference scores between the K-th and (K+1)-th ranked items. The minimum sample complexity required for reliable top-K ranking scales inversely with the separation measure irrespective of other preference distribution metrics. To approach this minimax limit, we propose a nearly linear-time ranking scheme, called Spectral MLE, that returns the indices of the top-K items in accordance to a careful score estimate. In a nutshell, Spectral MLE starts with an initial score estimate with minimal squared loss (obtained via a spectral method), and then successively refines each component with the assistance of coordinate-wise MLEs. Encouragingly, Spectral MLE allows perfect top-K item identification under minimal sample complexity. The practical applicability of Spectral MLE is further corroborated by numerical experiments.

Uri Alon, Shaked Brody, Omer Levy, Eran Yahav

The ability to generate natural language sequences from source code snippets has a variety of applications such as code summarization, documentation, and retrieval. Sequence-to-sequence (seq2seq) models, adopted from neural machine translation (NMT), have achieved state-of-the-art performance on these tasks by treating source code as a sequence of tokens. We present code2seq: an alternative approach that leverages the syntactic structure of programming languages to better encode source code. Our model represents a code snippet as the set of compositional paths in its abstract syntax tree (AST) and uses attention to select the relevant paths while decoding. We demonstrate the effectiveness of our approach for two tasks, two programming languages, and four datasets of up to 16M examples. Our model significantly outperforms previous models that were specifically designed for programming languages, as well as general state-of-the-art NMT models. An interactive online demo of our model is available at http://code2seq.org. Our code, data and trained models are available at http://github.com/tech-srl/code2seq.

Hoang Thanh-Tung, Truyen Tran, Svetha Venkatesh

Generative Adversarial Networks (GANs) are one of the most popular tools for learning complex high dimensional distributions. However, generalization properties of GANs have not been well understood. In this paper, we analyze the generalization of GANs in practical settings. We show that discriminators trained on discrete datasets with the original GAN loss have poor generalization capability and do not approximate the theoretically optimal discriminator. We propose a zero-centered gradient penalty for improving the generalization of the discriminator by pushing it toward the optimal discriminator. The penalty guarantees the generalization and convergence of GANs. Experiments on synthetic and large scale datasets verify our theoretical analysis.

Daniel Huang, Prafulla Dhariwal, Dawn Song, Ilya Sutskever

In this paper, we introduce a system called GamePad that can be used to explore the application of machine learning methods to theorem proving in the Coq proof assistant. Interactive theorem provers such as Coq enable users to construct machine-checkable proofs in a step-by-step manner. Hence, they provide an opportunity to explore theorem proving with human supervision. We use GamePad to synthesize proofs for a simple algebraic rewrite problem and train baseline models for a formalization of the Feit-Thompson theorem. We address position evaluation (i.e., predict the number of proof steps left) and tactic prediction (i.e., predict the next proof step) tasks, which arise naturally in tactic-based theorem proving.

Felix Hill, Adam Santoro, David Barrett, Ari Morcos, Timothy Lillicrap

Analogical reasoning has been a principal focus of various waves of AI research. Analogy is particularly challenging for machines because it requires relational structures to be represented such that they can be flexibly applied across diverse domains of experience. Here, we study how analogical reasoning can be induced in neural networks that learn to perceive and reason about raw visual data. We find that the critical factor for inducing such a capacity is not an elaborate architecture, but rather, careful attention to the choice of data and the manner in which it is presented to the model. The most robust capacity for analogical reasoning is induced when networks learn analogies by contrasting abstract relational structures in their input domains, a training method that uses only the input data to force models to learn about important abstract features. Using this technique we demonstrate capacities for complex, visual and symbolic analogy making and generalisation in even the simplest neural network architectures.

Rishabh Tiwari, Haocheng Xi, Aditya Tomar, Coleman Hooper, Sehoon Kim, Maxwell Horton, Mahyar Najibi, Michael Mahoney, Kurt Keutzer, Amir Gholaminejad

Large Language Models (LLMs) are increasingly being deployed on edge devices for long-context settings, creating a growing need for fast and efficient long-context inference. In these scenarios, the Key-Value (KV) cache is the primary bottleneck in terms of both GPU memory and latency, as the full KV cache must be loaded for each decoding step. While speculative decoding is a widely accepted technique to accelerate autoregressive decoding, existing methods often struggle to achieve significant speedups due to inefficient KV cache optimization strategies and result in low acceptance rates. To address these challenges, we propose a novel self-speculative decoding framework, QuantSpec, where the draft model shares the architecture of the target model but employs a hierarchical 4-bit quantized KV cache and 4-bit quantized weights for acceleration. QuantSpec maintains high acceptance rates ($>$90\%) and reliably provides consistent end-to-end speedups upto $\sim 2.5\times$, outperforming other self-speculative decoding methods that use sparse KV cache for long-context LLM inference. QuantSpec also reduces the memory requirements by $\sim 1.3\times$ compared to these alternatives.

Eirikur Agustsson, Alexander Sage, Radu Timofte, Luc Van Gool

Generative models such as Variational Auto Encoders (VAEs) and Generative Adversarial Networks (GANs) are typically trained for a fixed prior distribution in the latent space, such as uniform or Gaussian. After a trained model is obtained, one can sample the Generator in various forms for exploration and understanding, such as interpolating between two samples, sampling in the vicinity of a sample or exploring differences between a pair of samples applied to a third sample. However, the latent space operations commonly used in the literature so far induce a distribution mismatch between the resulting outputs and the prior distribution the model was trained on. Previous works have attempted to reduce this mismatch with heuristic modification to the operations or by changing the latent distribution and re-training models. In this paper, we propose a framework for modifying the latent space operations such that the distribution mismatch is fully eliminated. Our approach is based on optimal transport maps, which adapt the latent space operations such that they fully match the prior distribution, while minimally modifying the original operation. Our matched operations are readily obtained for the commonly used operations and distributions and require no adjustment to the training procedure.

Ehsan Hosseini-Asl, Yingbo Zhou, Caiming Xiong, Richard Socher

Training a model to perform a task typically requires a large amount of data from the domains in which the task will be applied. However, it is often the case that data are abundant in some domains but scarce in others. Domain adaptation deals with the challenge of adapting a model trained from a data-rich source domain to perform well in a data-poor target domain. In general, this requires learning plausible mappings between domains. CycleGAN is a powerful framework that efficiently learns to map inputs from one domain to another using adversarial training and a cycle-consistency constraint. However, the conventional approach of enforcing cycle-consistency via reconstruction may be overly restrictive in cases where one or more domains have limited training data. In this paper, we propose an augmented cyclic adversarial learning model that enforces the cycle-consistency constraint via an external task specific model, which encourages the preservation of task-relevant content as opposed to exact reconstruction. We explore digit classification in a low-resource setting in supervised, semi and unsupervised situation, as well as high resource unsupervised. In low-resource supervised setting, the results show that our approach improves absolute performance by 14% and 4% when adapting SVHN to MNIST and vice versa, respectively, which outperforms unsupervised domain adaptation methods that require high-resource unlabeled target domain. Moreover, using only few unsupervised target data, our approach can still outperforms many high-resource unsupervised models. Our model also outperforms on USPS to MNIST and synthetic digit to SVHN for high resource unsupervised adaptation. In speech domains, we similarly adopt a speech recognition model from each domain as the task specific model. Our approach improves absolute performance of speech recognition by 2% for female speakers in the TIMIT dataset, where the majority of training samples are from male voices.

Yuan Xie, Boyi Liu, Qiang Liu, Zhaoran Wang, Yuan Zhou, Jian Peng

When learning from a batch of logged bandit feedback, the discrepancy between the policy to be learned and the off-policy training data imposes statistical and computational challenges. Unlike classical supervised learning and online learning settings, in batch contextual bandit learning, one only has access to a collection of logged feedback from the actions taken by a historical policy, and expect to learn a policy that takes good actions in possibly unseen contexts. Such a batch learning setting is ubiquitous in online and interactive systems, such as ad platforms and recommendation systems. Existing approaches based on inverse propensity weights, such as Inverse Propensity Scoring (IPS) and Policy Optimizer for Exponential Models (POEM), enjoy unbiasedness but often suffer from large mean squared error. In this work, we introduce a new approach named Maximum Likelihood Inverse Propensity Scoring (MLIPS) for batch learning from logged bandit feedback. Instead of using the given historical policy as the proposal in inverse propensity weights, we estimate a maximum likelihood surrogate policy based on the logged action-context pairs, and then use this surrogate policy as the proposal. We prove that MLIPS is asymptotically unbiased, and moreover, has a smaller nonasymptotic mean squared error than IPS. Such an error reduction phenomenon is somewhat surprising as the estimated surrogate policy is less accurate than the given historical policy. Results on multi-label classification problems and a large-scale ad placement dataset demonstrate the empirical effectiveness of MLIPS. Furthermore, the proposed surrogate policy technique is complementary to existing error reduction techniques, and when combined, is able to consistently boost the performance of several widely used approaches.

Taoyang Qin, Ke-Jia CHEN, Zheng Liu

Spectral Graph Neural Networks process graph signals using the spectral properties of the normalized graph Laplacian matrix. However, the frequent occurrence of repeated eigenvalues limits the expressiveness of spectral GNNs. To address this, we propose a higher-dimensional sheaf Laplacian matrix, which not only encodes the graph's topological information but also increases the upper bound on the number of distinct eigenvalues. The sheaf Laplacian matrix is derived from carefully designed perturbations of the block form of the normalized graph Laplacian, yielding a perturbed sheaf Laplacian (PSL) matrix with more distinct eigenvalues. We provide a theoretical analysis of the expressiveness of spectral GNNs equipped with the PSL and establish perturbation bounds for the eigenvalues. Extensive experiments on benchmark datasets for node classification demonstrate that incorporating the perturbed sheaf Laplacian enhances the performance of spectral GNNs.

Ziheng Qin, Hailun Xu, Wei Yew, Qi Jia, Yang Luo, Kanchan Sarkar, Danhui Guan, Kai Wang, Yang You

Machine learning relies heavily on data, yet the continuous growth of real-world data poses challenges for efficient dataset construction and training. A fundamental yet unsolved question is: given our current model and data, does a new data (sample/batch) need annotation/learning? Conventional approaches retain all available data, leading to non-optimal data and training efficiency. Active learning aims to reduce data redundancy by selecting a subset of samples to annotate, while it increases pipeline complexity and introduces bias. In this work, we propose Info-Coevolution, a novel framework that efficiently enables models and data to coevolve through online selective annotation with no bias. Leveraging task-specific models (and open-source models), it selectively annotates and integrates online and web data to improve datasets efficiently. For real-world datasets like ImageNet-1K, Info-Coevolution reduces annotation and training costsby 32% without performance loss. It is able to automatically give the saving ratio without tuning the ratio. It can further reduce the annotation ratio to 50% with semi-supervised learning. We also explore retrieval-based dataset enhancement using unlabeled open-source data. Code is available at https://github.com/NUS-HPC-AI-Lab/Info-Coevolution/.