Large language model (LLM) agents have exhibited strong problem-solving competence across domains like research and coding.Yet, it remains underexplored whether LLM agents can tackle compounding real-world problems that require a diverse set of tools to complete.Given a broad, heterogeneous tool repository, LLM agents must not only select appropriate tools based on task planning analysis but also strategically schedule the execution order to ensure efficiency.This paper introduces TPS-Bench to benchmark the ability of LLM agents in solving such problems that demand Tool Planning and Scheduling.TPS-Bench collects 200 compounding tasks of two difficulty levels, based on a tool repository containing hundreds of model context protocol (MCP) tools.In particular, each task is composed of multiple subtasks, such as web search, map navigation, calendar checking, etc., and each subtask can be completed by a basic tool.Our evaluation emphasizes both task completion rate and efficiency.The empirical studies on popular closed-source and open-source LLMs indicate that most models can perform reasonable tool planning, but differ in scheduling.For example, GLM-4.5 achieves an outperforming task completion rate of 64.72% with extensive sequential tool calls, hence suffering from significantly long execution time.By contrast, GPT-4o prioritizes parallel tool calls but achieves only a 45.08% completion rate.Considering reinforcement learning (RL) can be a viable way to improve the scheduling efficiency without compromising performance, we perform an initial study on Qwen3-1.7B and witness a 14% reduction in execution time alongside a 6% gain in task completion rate based on only 597 RL training samples.

This paper revisits the canonical concept of learning structured representations without label supervision by eigendecomposition. Yet, unlike prior spectral methods such as Laplacian Eigenmap which operate in a nonparametric manner, we aim to parametrically model the principal eigenfunctions of an integral operator defined by a kernel and a data distribution using a neural network for enhanced scalability and reasonable out-of-sample generalization. To achieve this goal, we first present a new series of objective functions that generalize the EigenGame Gemp et al. 2020 to function space for learning neural eigenfunctions. We then show that, when the similarity metric is derived from positive relations in a data augmentation setup, a representation learning objective function that resembles those of popular self-supervised learning methods emerges, with an additional symmetry-breaking property for producing structured representations where features are ordered by importance. We call such a structured, adaptive-length deep representation Neural Eigenmap. We demonstrate using Neural Eigenmap as adaptive-length codes in image retrieval systems. By truncation according to feature importance, our method requires up to $16\times$16× shorter representation length than leading self-supervised learning ones to achieve similar retrieval performance. We further apply our method to graph data and report strong results on a node representation learning benchmark with more than one million nodes.

The iterative sampling procedure employed by diffusion models (DMs) often leads to significant latency. To address this, we propose Stochastic Consistency Distillation (SCott) to enable accelerated text-to-image generation, where high-quality generations can be achieved with just 2-4 sampling steps or even1 step, and further improvements can be obtained by additional cost, e.g., 4 steps. In contrast to vanilla consistency distillation (CD) which distills the ordinary differential equation solvers-based sampling process of a pre-trained teacher model into a student, SCott explores the possibility and validates the efficacy of integrating stochastic differential equation (SDE) solvers into CD to fully unleash the potential of the teacher. SCott is augmented with elaborate strategies to control the noise strength and sampling process of the SDE solver. An adversarial loss is further incorporated to strengthen the sample quality with rare sampling steps. Empirically, on the MSCOCO-2017 5K dataset with a Stable Diffusion-V1.5 teacher, SCott achieves an FID of 21.9, surpassing that of the 1-step InstaFlow (23.4) and the 4-step UFOGen (22.1). Moreover, SCott can yield more diverse samples than other consistency models for high-resolution image generation, with up to 16% improvement in a qualified metric.

Multimodal large language models (MLLMs) combine visual and textual data for tasks like image captioning and visual question answering. Proper uncertainty calibration is crucial but challenging for reliable use in areas like healthcare and autonomous driving. This paper investigates several MLLMs, focusing on their calibration across various scenarios, including before and after visual fine-tuning as well as before and after multimodal training of the base LLMs. We observed miscalibration in their performance, and at the same time, no significant differences in calibration across these scenarios. We also highlight differences in uncertainty between text and the impact of the integration of these two types of information in uncertainty. To better understand MLLMs’ miscalibration and their ability to self-assess uncertainty, we developed the IDK (I don’t know) dataset, which is key for evaluating how they handle unknowns. Our findings reveal that MLLMs tend to give answers rather than admit uncertainty, but this self-assessment improves with prompt adjustments. Finally, to calibrate MLLMs and enhance model reliability, we propose techniques such as temperature scaling and iterative prompt optimization. Our results provide insights into improving MLLMs for effective and responsible deployment in multimodal applications.

With the rapid progress of diffusion-based content generation, significant efforts are being made to unlearn harmful or copyrighted concepts from pretrained diffusion models (DMs) to prevent potential model misuse. However, it is observed that even when DMs are properly unlearned before release, malicious finetuning can compromise this process, causing DMs to relearn the unlearned concepts. This occurs partly because certain benign concepts (e.g., "skin") retained in DMs are related to the unlearned ones (e.g., "nudity"), facilitating their relearning via finetuning. To address this, we propose meta-unlearning on DMs. Intuitively, a meta-unlearned DM should behave like an unlearned DM when used as is; moreover, if the meta-unlearned DM undergoes malicious finetuning on unlearned concepts, the related benign concepts retained within it will be triggered to self-destruct, hindering the relearning of unlearned concepts. Our meta-unlearning framework is compatible with most existing unlearning methods, requiring only the addition of an easy-to-implement meta objective. We validate our approach through empirical experiments on meta-unlearning concepts from Stable Diffusion models (SD-v1-4 and SDXL), supported by extensive ablation studies. Our code is available at https://github.com/sail-sg/Meta-Unlearning.

Text-to-3D generation based on score distillation of pre-trained 2D diffusion models has gained increasing interest, with variational score distillation (VSD) as a remarkable example. VSD proves that vanilla score distillation can be improved by introducing an extra score-based model, which characterizes the distribution of images rendered from 3D models, to correct the distillation gradient. Despite the theoretical foundations, VSD, in practice, is likely to suffer from slow and sometimes ill-posed convergence. In this paper, we perform an in-depth investigation of the interplay between the introduced score model and the 3D model, and find that there exists a mismatching problem between LoRA and 3D distributions in practical implementation. We can simply adjust their optimization order to improve the generation quality. By doing so, the score model looks ahead to the current 3D state and hence yields more reasonable corrections. Nevertheless, naive lookahead VSD may suffer from unstable training in practice due to the potential over-fitting. To address this, we propose to use a linearized variant of the model for score distillation, giving rise to the Linearized Lookahead Variational Score Distillation ($L^2$-VSD). $L^2$-VSD can be realized efficiently with forward-mode autodiff functionalities of existing deep learning libraries. Extensive experiments validate the efficacy of $L^2$-VSD, revealing its clear superiority over prior score distillation-based methods. We also show that our method can be seamlessly incorporated into any other VSD-based text-to-3D framework.

KV cache has become a *de facto* technique for the inference of large language models (LLMs), where tensors of shape (layer number, head number, sequence length, feature dimension) are introduced to cache historical information for self-attention. As the size of the model and data grows, the KV cache can, yet, quickly become a bottleneck within the system in both storage and memory transfer. To address this, prior studies usually focus on the first three axes of the cache tensors for compression. This paper supplements them, focusing on the feature dimension axis, by utilizing low-rank projection matrices to transform the cache features into spaces with reduced dimensions. We begin by investigating the canonical orthogonal projection method for data compression through principal component analysis (PCA). We identify the drawback of PCA projection that model performance degrades rapidly under relatively low compression rates (less than 60%). This phenomenon is elucidated by insights derived from the principles of attention mechanisms. To bridge the gap, we propose to directly tune the orthogonal projection matrix on the continual pre-training or supervised fine-tuning datasets with an elaborate Matryoshka learning strategy. Thanks to such a strategy, we can adaptively search for the optimal compression rates for various layers and heads given varying compression budgets. Compared to Multi-head Latent Attention (MLA), our method can easily embrace pre-trained LLMs and hold a smooth tradeoff between performance and compression rate. We witness the high data efficiency of our training procedure and find that our method can sustain over 90\% performance with an average KV cache compression rate of 60% (and up to 75% in certain extreme scenarios) for popular LLMs like LLaMA2 and Mistral.

Aligning large language models (LLMs) with human preferences has gained significant attention, with Proximal Policy Optimization (PPO) as a standard yet computationally expensive method and Direct Preference Optimization (DPO) as a more efficient alternative. While DPO offers simplicity, it remains underutilized in state-of-the-art LLMs, suggesting potential limitations. In this work, we revisit DPO, analyzing its theoretical foundations and empirical performance to bridge this gap. We identify three key properties—termed \textbf{3D}-properties—that emerge from DPO’s learning process: \textbf{D}rastic drop in rejected response likelihood, \textbf{D}egradation into response suppression, and \textbf{D}ispersion effect on unseen responses. We show that these issues arise from DPO’s optimization dynamics, where the interaction between chosen and rejected response gradients leads to instability. Our findings are supported by experiments on both a controlled toy model and real-world LLM tasks, including mathematical problem-solving and instruction following. To address these challenges, we propose simple regularization techniques that improve training stability and performance. Additionally, we examine how preference data distribution impacts DPO’s effectiveness, offering insights into how alignment models handle out-of-domain (OOD) data. Our work connects these observations to broader research and provides a theoretical explanation for DPO’s limitations. We hope these insights will guide future advancements in reward-model-free preference learning, bringing it closer to reward-model-based approaches.

We introduce Orthus, a unified multimodal model that excels in generating interleaved images and text from mixed-modality inputs by simultaneously handling discrete text tokens and continuous image features under the AR modeling principle. The continuous treatment of visual signals minimizes the information loss while the fully AR formulation renders the characterization of the correlation between modalities straightforward. Orthus leverages these advantages through its modality-specific heads—one regular language modeling (LM) head predicts discrete text tokens and one diffusion head generates continuous image features. We devise an efficient strategy for building Orthus—by substituting the Vector Quantization (VQ) operation in the existing unified AR model with a soft alternative, introducing a diffusion head, and tuning the added modules to reconstruct images, we can create an Orthus-base model effortlessly (e.g., within 72 A100 GPU hours). Orthus-base can further embrace post-training to craft lengthy interleaved image-text, reflecting the potential for handling intricate real-world tasks. For visual understanding and generation, Orthus achieves a GenEval score of 0.58 and an MME-P score of 1265.8 using 7B parameters, outperforming competing baselines including Show-o and Chameleon.

Consistency Models (CMs) have shown promise for efficient one-step generation. However, most existing CMs rely on manually designed discretization schemes, which can cause repeated adjustments for different noise schedules and datasets. To address this, we propose a unified framework for the automatic and adaptive discretization of CMs, formulating it as an optimization problem with respect to the discretization step. Concretely, during the consistency training process, we propose using local consistency as the optimization objective to ensure trainability by avoiding excessive discretization, and taking global consistency as a constraint to ensure stability by controlling the denoising error in the training target. We establish the trade-off between local and global consistency with a Lagrange multiplier. Building on this framework, we achieve adaptive discretization for CMs using the Gauss-Newton method. We refer to our approach as ADCMs. Experiments demonstrate that ADCMs significantly improve the training efficiency of CMs, achieving superior generative performance with minimal training overhead on both CIFAR-10 and ImageNet. Moreover, ADCMs exhibit strong adaptability to more advanced DM variants. Code is available at \url{https://github.com/rainstonee/ADCM}.

Reasoning models excel by generating long chain-of-thoughts, but decoding the resulting thousands of tokens is slow. Token-level specualtive decoding (SD) helps, but its benefit is capped, because the chance that an entire $\gamma$-token guess is correct falls exponentially as $\gamma$ grows. This means allocating more compute for longer token drafts faces an algorithmic ceiling -- making the speedup modest and hardware-agnostic. We raise this ceiling with lookahead reasoning, which exploits a second, step-level layer of parallelism. Our key insight is that reasoning models generate step-by-step, and each step needs only to be semantically correct, not exact token matching. In lookahead reasoning, a lightweight draft model proposes several future steps; the target model expands each proposal in one batched pass, and a verifier keeps semantically correct steps while letting the target regenerate any that fail. Token-level SD still operates within each reasoning step, so the two layers of parallelism multiply. We show lookahead reasoning lifts the peak speedup of SD both theoretically and empirically. Across GSM8K, AIME, and other benchmarks, lookahead reasoning improves the speedup of SD from 1.4x to 2.1x while preserving answer quality, and its speedup scales better with additional GPU throughput. Our code is available at https://github.com/hao-ai-lab/LookaheadReasoning

Large language models (LLMs) have demonstrated remarkable reasoning capabilities in math and coding, often bolstered by post-training on the chain-of-thoughts (CoTs) generated by stronger models. However, existing strategies for curating such training data predominantly rely on heuristics, limiting generalizability and failing to capture subtleties underlying in data. To address these limitations, we leverage influence functions to systematically attribute LLMs' reasoning ability on math and coding to individual training examples, sequences, and tokens, enabling deeper insights into effective data characteristics. Our Influence-based Reasoning Attribution (Infra) uncovers nontrivial cross-domain effects across math and coding tasks: high-difficulty math examples improve both math and code reasoning, while low-difficulty code tasks most effectively benefit code reasoning. Based on these findings, we introduce a simple yet effective dataset reweighting strategy by flipping task difficulty, which doubles AIME24 accuracy from 10\% to 20\% and boosts LiveCodeBench accuracy from 33.8\% to 35.3\% for Qwen2.5-7B-Instruct. Moreover, our fine-grained attribution reveals that the sequence-level exploratory behaviors enhance reasoning performance in both math and code, and the token-level influence patterns are distinct for math and code reasoning: the former prefers natural language logic connectors and the latter emphasizes structural syntax.

It is crucial yet challenging for deep learning models to properly characterize uncertainty that is pervasive in real-world environments. Heteroscedastic neural networks (HNNs) are promising methods that capture data uncertainty for forecasting problems while existing HNNs have difficulties in conjoining calibrated uncertainty estimation and satisfactory predictive performance due to the failure to construct an explicit interaction between the prediction and its associated uncertainty. This article develops SDE-HNN, an improved HNN equipped with stochastic differential equations (SDE), to characterize the interaction between the predictive mean and variance inside HNNs for accurate and reliable forecasting. The existence and uniqueness of the solution to the devised neural SDE are guaranteed. Moreover, based on the bias-variance tradeoff for the optimization in SDE-HNN, we design an enhanced numerical SDE solver to improve learning stability. Finally, we present two new diagnostic uncertainty metrics to systematically evaluate the predictive uncertainty. Experiments on various challenging datasets show that our method significantly outperforms state-of-the-art baselines on both predictive performance and uncertainty quantification, delivering well-calibrated and sharp prediction intervals in time-series forecasting.

Low-shot image classification is a fundamental task in computer vision, and the emergence of large-scale vision-language models such as CLIP has greatly advanced the forefront of research in this field. However, most existing CLIP-based methods lack the flexibility to effectively incorporate other pretrained models that encompass knowledge distinct from CLIP. To bridge the gap, this work proposes a simple and effective probabilistic model ensemble framework based on Gaussian processes, which have previously demonstrated remarkable efficacy in processing small data. We achieve the integration of prior knowledge by specifying the mean function with CLIP and the kernel function with an ensemble of deep kernels built upon various pretrained models. By regressing the classification label directly, our framework enables analytical inference, straight-forward uncertainty quantification, and principled hyper-parameter tuning. Through extensive experiments on standard benchmarks, we demonstrate that our method consistently outperforms competitive ensemble baselines regarding predictive performance. Additionally, we assess the robustness of our method and the quality of the yielded uncertainty estimates on out-of-distribution datasets. We also illustrate that our method, despite relying on label regression, still enjoys superior model calibration compared to most deterministic baselines.

Diffusion models have impressive image generation capability, but low-quality generations still exist, and their identification remains challenging due to the lack of a proper sample-wise metric. To address this, we propose BayesDiff, a pixel-wise uncertainty estimator for generations from diffusion models based on Bayesian inference. In particular, we derive a novel uncertainty iteration principle to characterize the uncertainty dynamics in diffusion, and leverage the last-layer Laplace approximation for efficient Bayesian inference. The estimated pixel-wise uncertainty can not only be aggregated into a sample-wise metric to filter out low-fidelity images but also aids in augmenting successful generations and rectifying artifacts in failed generations in text-to-image tasks. Extensive experiments demonstrate the efficacy of BayesDiff and its promise for practical applications.

Jacobi decoding shows promise for more efficient LLM inference as it breaks the sequential nature of the LLM decoding process and transforms it into more parallelizable computation. However, in practice, it achieves little speedup compared to traditional autoregressive (AR) decoding, primarily because Jacobi decoding seldom accurately predicts more than one token in a single fixed-point iteration step. To address this, we develop a new approach aimed at realizing fast convergence from any state to the fixed point in a Jacobi trajectory. This is accomplished by refining the target LLM to consistently predict the fixed point given any state as input. Extensive experiments demonstrate the effectiveness of our method, showing 2.4$\times$ to 3.4$\times$ improvements in generation speed while preserving generation quality across both domain-specific and open-domain benchmarks.

Speculative decoding is a pivotal technique to accelerate the inference of large language models (LLMs) by employing a smaller draft model to predict the target model’s outputs. However, its efficacy can be limited due to the low predictive accuracy of the draft model, particularly when faced with diverse text inputs and a significant capability gap between the draft and target models. We introduce online speculative decoding to address this challenge. The main idea is to continuously update the (multiple) draft model(s) on observed user query data. Adapting to query distribution mitigates the shifts between the training distribution of the draft model and the query distribution, enabling the draft model to more accurately predict the target model’s outputs. We develop a prototype of online speculative decoding based on knowledge distillation and evaluate it using both synthetic and real query data. The results show a substantial increase in the token acceptance rate by 0.1 to 0.65, bringing 1.42x to 2.17x latency reduction. Our code is available at https://github.com/LiuXiaoxuanPKU/OSD.

This work presents orthogonal attention for constructing neural operators to serve as surrogates to model the solutions of a family of Partial Differential Equations (PDEs). The motivation is that the kernel integral operator, which is usually at the core of neural operators, can be reformulated with orthonormal eigenfunctions. Inspired by the success of the neural approximation of eigenfunctions (Deng et al., 2022), we opt to directly parameterize the involved eigenfunctions with flexible neural networks (NNs), based on which the input function is then transformed by the rule of kernel integral. Surprisingly, the resulting NN module bears a striking resemblance to regular attention mechanisms, albeit without softmax. Instead, it incorporates an orthogonalization operation that provides regularization during model training and helps mitigate overfitting, particularly in scenarios with limited data availability. In practice, the orthogonalization operation can be implemented with minimal additional overheads. Experiments on six standard neural operator benchmark datasets comprising both regular and irregular geometries show that our method can outperform competing baselines with decent margins.

Spiking neural network (SNN) has attracted great attention due to its characteristic of high efficiency and accuracy. Currently, the ANN-to-SNN conversion methods can obtain ANN on-par accuracy SNN with ultra-low latency (8 time-steps) in CNN structure on computer vision (CV) tasks. However, as Transformer-based networks have achieved prevailing precision on both CV and natural language processing (NLP), the Transformer-based SNNs are still encounting the lower accuracy w.r.t the ANN counterparts. In this work, we introduce a novel ANN-to-SNN conversion method called SpikeZIP-TF, where ANN and SNN are exactly equivalent, thus incurring no accuracy degradation. SpikeZIP-TF achieves 83.82% accuracy on CV dataset (ImageNet) and 93.79% accuracy on NLP dataset (SST-2), which are higher than SOTA Transformer-based SNNs. The code is available in GitHub: https://github.com/Intelligent-Computing-Research-Group/SpikeZIP_transformer

Fourier Neural Operators (FNOs) have shown promise for solving partial differential equations (PDEs). Typically, FNOs employ separate parameters for different frequency modes to specify tunable kernel integrals in Fourier space, which, yet, results in an undesirably large number of parameters when solving high-dimensional PDEs. A workaround is to abandon the frequency modes exceeding a predefined threshold, but this limits the FNOs' ability to represent high-frequency details and poses non-trivial challenges for hyper-parameter specification. To address these, we propose AMortized Fourier Neural Operator (AM-FNO), where an amortized neural parameterization of the kernel function is deployed to accommodate arbitrarily many frequency modes using a fixed number of parameters. We introduce two implementations of AM-FNO, based on the recently developed, appealing Kolmogorov–Arnold Network (KAN) and Multi-Layer Perceptrons (MLPs) equipped with orthogonal embedding functions respectively. We extensively evaluate our method on diverse datasets from various domains and observe up to 31\% average improvement compared to competing neural operator baselines.

Unsupervised semantic segmentation is a long-standing challenge in computer vision with great significance. Spectral clustering is a theoretically grounded solution to it where the spectral embeddings for pixels are computed to construct distinct clusters. Despite recent progress in enhancing spectral clustering with powerful pre-trained models, current approaches still suffer from inefficiencies in spectral decomposition and inflexibility in applying them to the test data. This work addresses these issues by casting spectral clustering as a parametric approach that employs neural network-based eigenfunctions to produce spectral embeddings. The outputs of the neural eigenfunctions are further restricted to discrete vectors that indicate clustering assignments directly. As a result, an end-to-end NN-based paradigm of spectral clustering emerges. In practice, the neural eigenfunctions are lightweight and take the features from pre-trained models as inputs, improving training efficiency and unleashing the potential of pre-trained models for dense prediction. We conduct extensive empirical studies to validate the effectiveness of our approach and observe significant performance gains over competitive baselines on Pascal Context, Cityscapes, and ADE20K benchmarks. The code is available at https://github.com/thudzj/NeuralEigenfunctionSegmentor.

Large-scale pre-trained models have achieved remarkable success in many applications, but how to leverage them to improve the prediction reliability of downstream models is undesirably under-explored. Moreover, modern neural networks have been found to be poorly calibrated and make overconfident predictions regardless of inherent sample difficulty and data uncertainty. To address this issue, we propose to utilize large-scale pre-trained models to guide downstream model training with sample difficulty-aware entropy regularization. Pre-trained models that have been exposed to large-scale datasets and do not overfit the downstream training classes enable us to measure each training sample’s difficulty via feature-space Gaussian modeling and relative Mahalanobis distance computation. Importantly, by adaptively penalizing overconfident prediction based on the sample difficulty, we simultaneously improve accuracy and uncertainty calibration across challenging benchmarks (e.g., +0.55% ACC and −3.7% ECE on ImageNet1k using ResNet34), consistently surpassing competitive baselines for reliable prediction. The improved uncertainty estimate further improves selective classification (abstaining from erroneous predictions) and out-of-distribution detection.

Mislabeled, duplicated, or biased data in real-world scenarios can lead to prolonged training and even hinder model convergence. Traditional solutions prioritizing easy or hard samples lack the flexibility to handle such a variety simultaneously. Recent work has proposed a more reasonable data selection principle by examining the data's impact on the model's generalization loss. However, its practical adoption relies on less principled approximations and additional holdout data. This work solves these problems by leveraging a lightweight Bayesian treatment and incorporating off-the-shelf zero-shot predictors built on large-scale pre-trained models. The resulting algorithm is efficient and easy to implement. We perform extensive empirical studies on challenging benchmarks with considerable data noise and imbalance in the online batch selection scenario, and observe superior training efficiency over competitive baselines. Notably, on the challenging WebVision benchmark, our method can achieve similar predictive performance with significantly fewer training iterations than leading data selection methods.

Recently, diffusion probabilistic models (DPMs) have achieved promising results in diverse generative tasks. A typical DPM framework includes a forward process that gradually diffuses the data distribution and a reverse process that recovers the data distribution from time-dependent data scores. In this work, we observe that the stochastic reverse process of data scores is a martingale, from which concentration bounds and the optional stopping theorem for data scores can be derived. Then, we discover a simple way for calibrating an arbitrary pretrained DPM, with which the score matching loss can be reduced and the lower bounds of model likelihood can consequently be increased. We provide general calibration guidelines under various model parametrizations. Our calibration method is performed only once and the resulting models can be used repeatedly for sampling. We conduct experiments on multiple datasets to empirically validate our proposal. Our code is available at https://github.com/thudzj/Calibrated-DPMs.

Learning the principal eigenfunctions of an integral operator defined by a kernel and a data distribution is at the core of many machine learning problems. Traditional nonparametric solutions based on the Nystrom formula suffer from scalability issues. Recent work has resorted to a parametric approach, i.e., training neural networks to approximate the eigenfunctions. However, the existing method relies on an expensive orthogonalization step and is difficult to implement. We show that these problems can be fixed by using a new series of objective functions that generalizes the EigenGame to function space. We test our method on a variety of supervised and unsupervised learning problems and show it provides accurate approximations to the eigenfunctions of polynomial, radial basis, neural network Gaussian process, and neural tangent kernels. Finally, we demonstrate our method can scale up linearised Laplace approximation of deep neural networks to modern image classification datasets through approximating the Gauss-Newton matrix. Code is available at https://github.com/thudzj/neuraleigenfunction.

Deep neural networks (DNNs) have achieved remarkable success in a variety of computer vision tasks, where massive labeled images are routinely required for model optimization. Yet, the data collected from the open world are unavoidably polluted by noise, which may significantly undermine the efficacy of the learned models. Various attempts have been made to reliably train DNNs under data noise, but they separately account for either the noise existing in the labels or that existing in the images. A naive combination of the two lines of works would suffer from the limitations in both sides, and miss the opportunities to handle the two kinds of noise in parallel. This works provides a first, unified framework for reliable learning under the joint (image, label)-noise. Technically, we develop a confidence-based sample filter to progressively filter out noisy data without the need of pre-specifying noise ratio. Then, we penalize the model uncertainty of the detected noisy data instead of letting the model continue over-fitting the misleading information in them. Experimental results on various challenging synthetic and real-world noisy datasets verify that the proposed method can outperform competing baselines in the aspect of classification performance.

Laplace approximation (LA) and its linearized variant (LLA) enable effortless adaptation of pretrained deep neural networks to Bayesian neural networks. The generalized Gauss-Newton (GGN) approximation is typically introduced to improve their tractability. However, LA and LLA are still confronted with non-trivial inefficiency issues and should rely on Kronecker-factored, diagonal, or even last-layer approximate GGN matrices in practical use. These approximations are likely to harm the fidelity of learning outcomes. To tackle this issue, inspired by the connections between LLA and neural target kernels (NTKs), we develop a Nystrom approximation to NTKs to accelerate LLA. Our method benefits from the capability of popular deep learning libraries for forward mode automatic differentiation, and enjoys reassuring theoretical guarantees. Extensive studies reflect the merits of the proposed method in aspects of both scalability and performance. Our method can even scale up to architectures like vision transformers. We also offer valuable ablation studies to diagnose our method. Code is available at https://github.com/thudzj/ELLA.

Hawkes process provides an effective statistical framework for analyzing the interactions of neural spiking activities. Although utilized in many real applications, the classic Hawkes process is incapable of modeling inhibitory interactions among neural population. Instead, the nonlinear Hawkes process allows for modeling a more flexible influence pattern with excitatory or inhibitory interactions. This work proposes a flexible nonlinear Hawkes process variant based on sigmoid nonlinearity. To ease inference, three sets of auxiliary latent variables (Polya-Gamma variables, latent marked Poisson processes and sparsity variables) are augmented to make functional connection weights appear in a Gaussian form, which enables simple iterative algorithms with analytical updates. As a result, the efficient Gibbs sampler, expectation-maximization algorithm and mean-field approximation are derived to estimate the interactions among neural populations. Furthermore, to reconcile with time-varying neural systems, the proposed time-invariant model is extended to a dynamic version by introducing a Markov state process. Similarly, three analytical iterative inference algorithms: Gibbs sampler, EM algorithm and mean-field approximation are derived. We compare the accuracy and efficiency of these inference algorithms on synthetic data, and further experiment on real neural recordings to demonstrate that the developed models achieve superior performance over the state-of-the-art competitors.

Despite their appealing flexibility, deep neural networks (DNNs) are vulnerable against adversarial examples. Various adversarial defense strategies have been proposed to resolve this problem, but they typically demonstrate restricted practicability owing to unsurmountable compromise on universality, effectiveness, or efficiency. In this work, we propose a more practical approach, Lightweight Bayesian Refinement (LiBRe), in the spirit of leveraging Bayesian neural networks (BNNs) for adversarial detection. Empowered by the task and attack agnostic modeling under Bayes principle, LiBRe can endow a variety of pre-trained task-dependent DNNs with the ability of defending heterogeneous adversarial attacks at a low cost. We develop and integrate advanced learning techniques to make LiBRe appropriate for adversarial detection. Concretely, we build the few-layer deep ensemble variational and adopt the pre-training & fine-tuning workflow to boost the effectiveness and efficiency of LiBRe. We further provide a novel insight to realise adversarial detection-oriented uncertainty quantification without inefficiently crafting adversarial examples during training. Extensive empirical studies covering a wide range of scenarios verify the practicability of LiBRe. We also conduct thorough ablation studies to evidence the superiority of our modeling and learning strategies.1

Although deep neural networks (DNNs) have made rapid progress in recent years, they are vulnerable in adversarial environments. A malicious backdoor could be embedded in a model by poisoning the training dataset, whose intention is to make the infected model give wrong predictions during inference when the specific trigger appears. To mitigate the potential threats of backdoor attacks, various backdoor detection and defense methods have been proposed. However, the existing techniques usually require the poisoned training data or access to the white-box model, which is commonly unavailable in practice. In this paper, we propose a black-box backdoor detection (B3D) method to identify backdoor attacks with only query access to the model. We introduce a gradient-free optimization algorithm to reverse-engineer the potential trigger for each class, which helps to reveal the existence of backdoor attacks. In addition to backdoor detection, we also propose a simple strategy for reliable predictions using the identified backdoored models. Extensive experiments on hundreds of DNN models trained on several datasets corroborate the effectiveness of our method under the black-box setting against various backdoor attacks.

Synchronization is a key step in data-parallel distributed machine learning (ML). Different synchronization systems and strategies perform differently, and to achieve optimal parallel training throughput requires synchronization strategies that adapt to model structures and cluster configurations. Existing synchronization systems often only consider a single or a few synchronization aspects, and the burden of deciding the right synchronization strategy is then placed on the ML practitioners, who may lack the required expertise. In this paper, we develop a model- and resource-dependent representation for synchronization, which unifies multiple synchronization aspects ranging from architecture, message partitioning, placement scheme, to communication topology. Based on this representation, we build an end-to-end pipeline, AutoSync, to automatically optimize synchronization strategies given model structures and resource specifications, lowering the bar for data-parallel distributed ML. By learning from low-shot data collected in only 200 trial runs, AutoSync can discover synchronization strategies up to 1.6x better than manually optimized ones. We develop transfer-learning mechanisms to further reduce the auto-optimization cost -- the simulators can transfer among similar model architectures, among similar cluster configurations, or both. We also present a dataset that contains over 10000 synchronization strategies and run-time pairs on a diverse set of models and cluster specifications.

There is an emerging trend to train a network with stochastic architectures to enable various architectures to be plugged and played during inference. However, the existing investigation is highly entangled with neural architecture search (NAS), limiting its widespread use across scenarios. In this work, we decouple the training of a network with stochastic architectures (NSA) from NAS and provide a first systematical investigation on it as a stand-alone problem. We first uncover the characteristics of NSA in various aspects ranging from training stability, convergence, predictive behaviour, to generalization capacity to unseen architectures. We identify various issues of the vanilla NSA, such as training/test disparity and function mode collapse, and further propose the solutions to these issues with theoretical and empirical insights. We believe that these results could also serve as good heuristics for NAS. Given these understandings, we further apply the NSA with our improvements into diverse scenarios to fully exploit its promise of inference-time architecture stochasticity, including model ensemble, uncertainty estimation and semi-supervised learning. Remarkable performance (e.g., 2.75% error rate and 0.0032 expected calibration error on CIFAR-10) validate the effectiveness of such a model, providing new perspectives of exploring the potential of the network with stochastic architectures, beyond NAS.

Adversarial training (AT) is among the most effective techniques to improve model robustness by augmenting training data with adversarial examples. However, most existing AT methods adopt a specific attack to craft adversarial examples, leading to the unreliable robustness against other unseen attacks. Besides, a single attack algorithm could be insufficient to explore the space of perturbations. In this paper, we introduce adversarial distributional training (ADT), a novel framework for learning robust models. ADT is formulated as a minimax optimization problem, where the inner maximization aims to learn an adversarial distribution to characterize the potential adversarial examples around a natural one under an entropic regularizer, and the outer minimization aims to train robust models by minimizing the expected loss over the worst-case adversarial distributions. Through a theoretical analysis, we develop a general algorithm for solving ADT, and present three approaches for parameterizing the adversarial distributions, ranging from the typical Gaussian distributions to the flexible implicit ones. Empirical results on several benchmarks validate the effectiveness of ADT compared with the state-of-the-art AT methods.

Deep learning methods have shown promise in unsupervised domain adaptation, which aims to leverage a labeled source domain to learn a classifier for the unlabeled target domain with a different distribution. However, such methods typically learn a domain-invariant representation space to match the marginal distributions of the source and target domains, while ignoring their fine-level structures. In this paper, we propose Cluster Alignment with a Teacher (CAT) for unsupervised domain adaptation, which can effectively incorporate the discriminative clustering structures in both domains for better adaptation. Technically, CAT leverages an implicit ensembling teacher model to reliably discover the class-conditional structure in the feature space for the unlabeled target domain. Then CAT forces the features of both the source and the target domains to form discriminative class-conditional clusters and aligns the corresponding clusters across domains. Empirical results demonstrate that CAT achieves state-of-the-art results in several unsupervised domain adaptation scenarios.

We study the problem of conditional generative modeling based on designated semantics or structures. Existing models that build conditional generators either require massive labeled instances as supervision or are unable to accurately control the semantics of generated samples. We propose structured generative adversarial networks (SGANs) for semi-supervised conditional generative modeling. SGAN assumes the data x is generated conditioned on two independent latent variables: y that encodes the designated semantics, and z that contains other factors of variation. To ensure disentangled semantics in y and z, SGAN builds two collaborative games in the hidden space to minimize the reconstruction error of y and z, respectively. Training SGAN also involves solving two adversarial games that have their equilibrium concentrating at the true joint data distributions p(x, z) and p(x, y), avoiding distributing the probability mass diffusely over data space that MLE-based methods may suffer. We assess SGAN by evaluating its trained networks, and its performance on downstream tasks. We show that SGAN delivers a highly controllable generator, and disentangled representations; it also establishes start-of-the-art results across multiple datasets when applied for semi-supervised image classification (1.27%, 5.73%, 17.26% error rates on MNIST, SVHN and CIFAR-10 using 50, 1000 and 4000 labels, respectively). Benefiting from the separate modeling of y and z, SGAN can generate images with high visual quality and strictly following the designated semantic, and can be extended to a wide spectrum of applications, such as style transfer.