通用机器学习 · unsupervised and semisupervised learning

Despite great achievements in algorithm design for Personalized Federated Learning (PFL), research on the theoretical analysis of generalization is still in its early stages. Some theoretical results have investigated the generalization performance of personalized models under the problem setting and hypothesis in convex conditions, which can not reflect the real iteration performance during non-convex training. To further understand the real performance from a generalization perspective, we propose the first algorithm-dependent generalization analysis with uniform stability for the typical PFL method, Partial Model Personalization, on smooth and non-convex objectives. Specifically, we decompose the generalization errors into aggregation errors and fine-tuning errors, then creatively establish a generalization analysis framework corresponding to the gradient estimation process of the personalized training. This framework builds up the bridge among PFL, FL and Pure Local Training for personalized aims in heterogeneous scenarios, which clearly demonstrates the effectiveness of PFL from the generalization perspective. Moreover, we demonstrate the impact of trivial factors like learning steps, stepsizes and communication topologies and obtain the excess risk analysis with optimization errors for PFL. Promising experiments on CIFAR datasets also corroborate our theoretical insights. Our code can be seen in https://github.com/YingqiLiu1999/Understanding-the-Stability-based-Generalization-of-Personalized-Federated-Learning.

While large models trained with self-supervised learning on offline datasets have shown remarkable capabilities in text and image domains, achieving the same generalisation for agents that act in sequential decision problems remains an open challenge. In this work, we take a step towards this goal by procedurally generating tens of millions of 2D physics-based tasks and using these to train a general reinforcement learning (RL) agent for physical control. To this end, we introduce Kinetix: an open-ended space of physics-based RL environments that can represent tasks ranging from robotic locomotion and grasping to video games and classic RL environments, all within a unified framework. Kinetix makes use of our novel hardware-accelerated physics engine Jax2D that allows us to cheaply simulate billions of environment steps during training. Our trained agent exhibits strong physical reasoning capabilities in 2D space, being able to zero-shot solve unseen human-designed environments. Furthermore, fine-tuning this general agent on tasks of interest shows significantly stronger performance than training an RL agent *tabula rasa*. This includes solving some environments that standard RL training completely fails at. We believe this demonstrates the feasibility of large scale, mixed-quality pre-training for online RL and we hope that Kinetix will serve as a useful framework to investigate this further.

Various neural solvers have been devised for combinatorial optimization (CO), which are often tailored for specific problem types, e.g., TSP, CVRP and SAT, etc. Yet, it remains an open question how to achieve universality regarding problem representing and learning with a general framework. This paper first proposes **UniCO**, to unify a set of CO problems by reducing them into the *general* TSP form featured by distance matrices. The applicability of this strategy depends on the efficiency of the problem reduction and solution transition procedures, which we show that at least ATSP, HCP, and SAT are readily feasible. The hope is to allow for the effective and even simultaneous use of as many types of CO instances as possible to train a neural TSP solver, and optionally finetune it for specific problem types. In particular, unlike the prevalent TSP benchmarks based on Euclidean instances with 2-D coordinates, our studied domain of TSP could involve non-metric, asymmetric or discrete distances without explicit node coordinates, which is much less explored in TSP literature while poses new intellectual challenges. Along this direction, we devise two neural TSP solvers with and without supervision to conquer such matrix-formulated input, respectively: 1) **MatPOENet** and 2) **MatDIFFNet**. The former is a reinforcement learning-based sequential model with pseudo one-hot embedding (POE) scheme; and the latter is a Diffusion-based generative model with the mix-noised reference mapping scheme. Experiments on ATSP, 2DTSP, HCP- and SAT-distributed general TSPs show the strong ability towards arbitrary matrix-encoded TSP with structure and size variation.

Self-supervised learning has the potential of lifting several of the key challenges in reinforcement learning today, such as exploration, representation learning, and reward design. Recent work (METRA) has effectively argued that moving away from mutual information and instead optimizing a certain Wasserstein distance is important for good performance. In this paper, we argue that the benefits seen in that paper can largely be explained within the existing framework of mutual information skill learning (MISL). Our analysis suggests a new MISL method (contrastive successor features) that retains the excellent performance of METRA with fewer moving parts, and highlights connections between skill learning, contrastive representation learning, and successor features. Finally, through careful ablation studies, we provide further insight into some of the key ingredients for both our method and METRA.

Large language models (LLMs) have shown remarkable in-context learning (ICL) capabilities on textual data. We explore whether these capabilities can be extended to continuous vectors from diverse domains, obtained from black-box pretrained encoders. By aligning input data with an LLM's embedding space through lightweight projectors, we observe that LLMs can effectively process and learn from these projected vectors, which we term Vector-ICL. In particular, we find that pretraining projectors with general language modeling objectives enables Vector-ICL, while task-specific finetuning further enhances performance. In our experiments across various tasks and modalities, including text reconstruction, numerical function regression, text classification, summarization, molecule captioning, time-series classification, graph classification, and fMRI decoding, Vector-ICL often surpasses both few-shot ICL and domain-specific model or tuning. We further conduct analyses and case studies, indicating the potential of LLMs to process vector representations beyond traditional token-based paradigms.

While conventional data are represented as discrete vectors, Implicit Neural Representations (INRs) utilize neural networks to represent data points as continuous functions. By incorporating a shared network that maps latent vectors to individual functions, one can model the distribution of functional data, which has proven effective in many applications, such as learning 3D shapes, surface reflectance, and operators. However, the infinite-dimensional nature of these representations makes them prone to overfitting, necessitating sufficient regularization. Naïve regularization methods -- those commonly used with discrete vector representations -- may enforce smoothness to increase robustness but result in a loss of data fidelity due to improper handling of function coordinates. To overcome these challenges, we start by interpreting the mapping from latent variables to INRs as a parametrization of a Riemannian manifold. We then recognize that preserving geometric quantities -- such as distances and angles -- between the latent space and the data manifold is crucial. As a result, we obtain a manifold with minimal intrinsic curvature, leading to robust representations while maintaining high-quality data fitting. Our experiments on various data modalities demonstrate that our method effectively discovers a well-structured latent space, leading to robust data representations even for challenging datasets, such as those that are small or noisy.

T cells are a key component of the adaptive immune system, targeting infections, cancers, and allergens with specificity encoded by their T cell receptors (TCRs), and retaining a memory of their targets. High-throughput TCR repertoire sequencing captures a cross-section of TCRs that encode the immune history of any subject, though the data are heterogeneous, high dimensional, sparse, and mostly unlabeled. Sets of TCRs responding to the same antigen, *i.e.*, a protein fragment, co-occur in subjects sharing immune genetics and exposure history. Here, we leverage TCR co-occurrence across a large set of TCR repertoires and employ the GloVe (Pennington et al., 2014) algorithm to derive low-dimensional, dense vector representations (embeddings) of TCRs. We then aggregate these TCR embeddings to generate subject-level embeddings based on observed *subject-specific* TCR subsets. Further, we leverage random projection theory to improve GloVe's computational efficiency in terms of memory usage and training time. Extensive experimental results show that TCR embeddings targeting the same pathogen have high cosine similarity, and subject-level embeddings encode both immune genetics and pathogenic exposure history.

Recently, with the development of Neural Radiance Fields and Gaussian Splatting, 3D reconstruction techniques have achieved remarkably high fidelity. However, the latent representations learnt by these methods are highly entangled and lack interpretability. In this paper, we propose a novel part-aware compositional reconstruction method, called GaussianBlock, that enables semantically coherent and disentangled representations, allowing for precise and physical editing akin to building blocks, while simultaneously maintaining high fidelity. Our GaussianBlock introduces a hybrid representation that leverages the advantages of both primitives, known for their flexible actionability and editability, and 3D Gaussians, which excel in reconstruction quality. Specifically, we achieve semantically coherent primitives through a novel attention-guided centering loss derived from 2D semantic priors, complemented by a dynamic splitting and fusion strategy. Furthermore, we utilize 3D Gaussians that hybridize with primitives to refine structural details and enhance fidelity. Additionally, a binding inheritance strategy is employed to strengthen and maintain the connection between the two. Our reconstructed scenes are evidenced to be disentangled, compositional, and compact across diverse benchmarks, enabling seamless, direct and precise editing while maintaining high quality.

Knowledge distillation leverages a teacher model to improve the training of a student model. A persistent challenge is that a better teacher does not always yield a better student, to which a common mitigation is to use additional supervision from several “intermediate” teachers. One empirically validated variant of this principle is progressive distillation, where the student learns from successive intermediate checkpoints of the teacher. Using sparse parity as a sandbox, we identify an implicit curriculum as one mechanism through which progressive distillation accelerates the student’s learning. This curriculum is available only through the intermediate checkpoints but not the final converged one, and imparts both empirical acceleration and a provable sample complexity benefit to the student. We then extend our investigation to Transformers trained on probabilistic context-free grammars (PCFGs) and real-world pre-training datasets (Wikipedia and Books). Through probing the teacher model, we identify an analogous implicit curriculum where the model progressively learns features that capture longer context. Our theoretical and empirical findings on sparse parity, complemented by empirical observations on more complex tasks, highlight the benefit of progressive distillation via implicit curriculum across setups.

In scenarios where language models must incorporate new information efficiently without extensive retraining, traditional fine-tuning methods are prone to overfitting, degraded generalization, and unnatural language generation. To address these limitations, we introduce Consistent In-Context Editing (ICE), a novel approach leveraging the model's in-context learning capability to optimize towards a contextual distribution rather than a one-hot target. ICE introduces a simple yet effective optimization framework for the model to internalize new knowledge by aligning its output distributions with and without additional context. This method enhances the robustness and effectiveness of gradient-based tuning methods, preventing overfitting and preserving the model's integrity. We analyze ICE across four critical aspects of knowledge editing: accuracy, locality, generalization, and linguistic quality, demonstrating its advantages. Experimental results confirm the effectiveness of ICE and demonstrate its potential for continual editing, ensuring that the integrity of the model is preserved while updating information.

The Bregman divergence, which is generated from a convex function, is commonly used as a pseudo-distance for comparing vectors or functions in continuous spaces. In contrast, defining an analog of the Bregman divergence for discrete spaces is nontrivial. Iyer & Bilmes (2012b) considered Bregman divergences on discrete domains using submodular functions as generating functions, the discrete analogs of convex functions. In this paper, we further generalize this framework to cases where the generating function is neither submodular nor supermodular, thus increasing the flexibility and representational capacity of the resulting divergence, which we term the difference-of-submodular Bregman divergence. Additionally, we introduce a learnable form of this divergence using permutation-invariant neural networks (NNs) and demonstrate through experiments that it effectively captures key structural properties in discrete data. As a result, the proposed method significantly improves the performance of existing methods on tasks such as clustering and set retrieval problems. This work addresses the challenge of defining meaningful divergences in discrete settings and provides a new tool for tasks requiring structure-preserving distance measures.

Combinatorial optimization (CO) problems are pervasive across various domains, but their NP-hard nature often necessitates problem-specific heuristic algorithms. Recent advancements in deep learning have led to the development of learning-based heuristics, yet these approaches often struggle with limited search capabilities. We introduce Explore-and-Exploit GNN ($X^2$GNN, pronounced x-squared GNN), a novel unsupervised neural framework that combines exploration and exploitation for combinatorial search optimization: i) Exploration - $X^2$GNN generates multiple solutions simultaneously, promoting diversity in the search space; (ii) Exploitation - $X^2$GNN employs neural stochastic iterative refinement to exploit partial existing solutions, guiding the search toward promising regions and helping escape local optima. By balancing exploration and exploitation, $X^2$GNN achieves superior performance and generalization on several graph CO problems including Max Cut, Max Independent Set, and Max Clique. Notably, for large Max Clique problems, $X^2$GNN consistently generates solutions within 1.2\% of optimality, while other state-of-the-art learning-based approaches struggle to reach within 22\% of optimal. Moreover, $X^2$GNN consistently generates better solutions than Gurobi on large graphs for all three problems under reasonable time budgets. Furthermore, $X^2$GNN exhibits exceptional generalization capabilities. For the Maximum Independent Set problem, $X^2$GNN outperforms state-of-the-art methods even when trained on smaller or out-of-distribution graphs compared to the test set. Our framework offers a more effective and flexible approach to neural combinatorial optimization, addressing a key challenge in the field and providing a promising direction for future research in learning-based heuristics for combinatorial optimization.

Neural networks often learn simple explanations that fit the majority of the data while memorizing exceptions that deviate from these explanations. This behavior leads to poor generalization when the learned explanations rely on spurious correlations. In this work, we formalize $\textit{the interplay between memorization and generalization}$, showing that spurious correlations would particularly lead to poor generalization when are combined with memorization. Memorization can reduce training loss to zero, leaving no incentive to learn robust, generalizable patterns. To address this, we propose $\textit{memorization-aware training}$ (MAT), which uses held-out predictions as a signal of memorization to shift a model's logits. MAT encourages learning robust patterns invariant across distributions, improving generalization under distribution shifts.

Sparse regularization techniques are well-established in machine learning, yet their application in neural networks remains challenging due to the non-differentiability of penalties like the $L_1$ norm, which is incompatible with stochastic gradient descent. A promising alternative is shallow weight factorization, where weights are decomposed into two factors, allowing for smooth optimization of $L_1$-penalized neural networks by adding differentiable $L_2$ regularization to the factors. In this work, we introduce deep weight factorization, extending previous shallow approaches to more than two factors. We theoretically establish equivalence of our deep factorization with non-convex sparse regularization and analyze its impact on training dynamics and optimization. Due to the limitations posed by standard training practices, we propose a tailored initialization scheme and identify important learning rate requirements necessary for training factorized networks. We demonstrate the effectiveness of our deep weight factorization through experiments on various architectures and datasets, consistently outperforming its shallow counterpart and widely used pruning methods.

Estimating matrices in the symmetric positive-definite (SPD) cone is of interest for many applications ranging from computer vision to graph learning. While there exist various convex optimization-based estimators, they remain limited in expressivity due to their model-based approach. The success of deep learning motivates the use of learning-based approaches to estimate SPD matrices with neural networks in a data-driven fashion. However, designing effective neural architectures for SPD learning is challenging, particularly when the task requires additional structural constraints, such as element-wise sparsity. Current approaches either do not ensure that the output meets all desired properties or lack expressivity. In this paper, we introduce SpodNet, a novel and generic learning module that guarantees SPD outputs and supports additional structural constraints. Notably, it solves the challenging task of learning jointly SPD and sparse matrices. Our experiments illustrate the versatility and relevance of SpodNet layers for such applications.

Multiple-instance learning (MIL) was initially proposed to identify key instances within a set (bag) of instances when only one bag-level label is provided. Current deep MIL models mostly solve multi-instance problem in feature space. Nevertheless, with the increasing complexity of data, we found this paradigm faces significant risks in representation learning stage, which could lead to algorithm degradation in deep MIL models. We speculate that the degradation issue stems from the persistent drift of instances in feature space during learning. In this paper, we propose a novel Probability-Space MIL network (PSMIL) as a countermeasure. In PSMIL, a self-training alignment strategy is introduced in probability space to cope with the drift problem in feature space, and the alignment target objective is proven mathematically optimal. Furthermore, we reveal that the widely-used attention-based pooling mechanism in current deep MIL models is easily affected by the perturbation in feature space and further introduce an alternative called probability-space attention pooling. It effectively captures the key instance in each bag from feature space to probability space, and further eliminates the impact of selection drift in the pooling stage. To summarize, PSMIL seeks to solve a MIL problem in probability space rather than feature space. Experimental results illustrate that PSMIL could potentially achieve performance close to supervised learning level in complex tasks (gap within 5\%), with the incremental alignment in propability space bring more than 19\% accuracy improvements for current existing mainstream models in simulated CIFAR datasets. For existing publicly available MIL benchmarks/datasets, attention in probability space also achieves competitive performance to the state-of-the-art deep MIL models. Codes are available at \url{https://github.com/LMBDA-design/PSAMIL}.

Although it is traditionally believed that lossy image compression, such as JPEG compression, has a negative impact on the performance of deep neural networks (DNNs), it is shown by recent works that well-crafted JPEG compression can actually improve the performance of deep learning (DL). Inspired by this, we propose JPEG-DL, a novel DL framework that prepends any underlying DNN architecture with a trainable JPEG compression layer. To make the quantization operation in JPEG compression trainable, a new differentiable soft quantizer is employed at the JPEG layer, and then the quantization operation and underlying DNN are jointly trained. Extensive experiments show that in comparison with the standard DL, JPEG-DL delivers significant accuracy improvements across various datasets and model architectures while enhancing robustness against adversarial attacks. Particularly, on some fine-grained image classification datasets, JPEG-DL can increase prediction accuracy by as much as 20.9%. Our code is available on https://github.com/AhmedHussKhalifa/JPEG-Inspired-DL.git.

The design space of discrete-space diffusion or flow generative models are significantly less well-understood than their continuous-space counterparts, with many works focusing only on a simple masked construction. In this work, we aim to take a holistic approach to the construction of discrete generative models based on continuous-time Markov chains, and for the first time, allow the use of arbitrary discrete probability paths, or colloquially, corruption processes. Through the lens of optimizing the symmetric kinetic energy, we propose velocity formulas that can be applied to any given probability path, completely decoupling the probability and velocity, and giving the user the freedom to specify any desirable probability path based on expert knowledge specific to the data domain. Furthermore, we find that a special construction of mixture probability paths optimizes the symmetric kinetic energy for the discrete case. We empirically validate the usefulness of this new design space across multiple modalities: text generation, inorganic material generation, and image generation. We find that we can outperform the mask construction even in text with kinetic-optimal mixture paths, while we can make use of domain-specific constructions of the probability path over the visual domain.

Efficient video tokenization remains a key bottleneck in learning general purpose vision models that are capable of processing long video sequences. Prevailing approaches are restricted to encoding videos to a fixed number of tokens, where too few tokens will result in overly lossy encodings, and too many tokens will result in prohibitively long sequence lengths. In this work, we introduce ElasticTok, a method that conditions on prior frames to adaptively encode a frame into a variable number of tokens. To enable this in a computationally scalable way, we propose a masking technique that drops a random number of tokens at the end of each frames's token encoding. During inference, ElasticTok can dynamically allocate tokens when needed -- more complex data can leverage more tokens, while simpler data only needs a few tokens. Our empirical evaluations on images and video demonstrate the effectiveness of our approach in efficient token usage, paving the way for future development of more powerful multimodal models, world models, and agents. Video examples of using ElasticTok can be found on our website: http://largeworldmodel.github.io/elastictok

Multi-view classification aims at unifying the data from multiple views to complementarily enhance the classification performance. Unfortunately, two major problems in multi-view data are damaging model performance. The first is feature heterogeneity, which makes it hard to fuse features from different views. Considering this, we introduce a multi-scale alignment module, including an instance-scale alignment module and a prototype-scale alignment module to mine the commonality from an inter-view perspective and an inter-class perspective respectively, jointly alleviating feature heterogeneity. The second is information redundancy which easily incurs ambiguous data to blur class boundaries and impair model generalization. Therefore, we propose a novel expanded boundary by extending the original class boundary with fuzzy set theory, which adaptively adjusts the boundary to fit ambiguous data. By integrating the expanded boundary into the prototype-scale alignment module, our model further tightens the produced representations and reduces boundary ambiguity. Additionally, compared with the original class boundary, the expanded boundary preserves more margins for classifying unseen data, which guarantees the model generalization. Extensive experiment results across various real-world datasets demonstrate the superiority of the proposed model against existing state-of-the-art methods.