ICLR 2024 论文列表

Dynamic Graph Neural Networks (DyGNNs) have gained significant popularity in the research of dynamic graphs, but are limited by the low transparency, such that human-understandable insights can hardly be drawn from their predictions. Although a number of existing research have been devoted to investigating the interpretability of graph neural networks (GNNs), achieving the interpretability of DyGNNs is pivotally challenging due to the complex spatial-temporal correlations in dynamic graphs. To this end, we propose an innovative causality-inspired generative model based on structural causal model (SCM), which explores the underlying philosophies of DyGNN predictions by identifying the trivial, static, and dynamic causal relationships. To reach this goal, two critical tasks need to be accomplished including (1) disentangling the complex causal relationships, and (2) fitting the spatial-temporal explanations of DyGNNs in the SCM architecture. To tackle these challenges, the proposed method incorporates a contrastive learning module to disentangle trivial and causal relationships, and a dynamic correlating module to disentangle dynamic and static causal relationships, respectively. A dynamic VGAE-based framework is further developed, which generates causal-and-dynamic masks for spatial interpretability, and recognizes dynamic relationships along the time horizon through causal invention for temporal interpretability. Comprehensive experiments have been conducted on both synthetic and real-world datasets, where our approach yields substantial improvements, thereby demonstrating significant superiority.

Federated learning (FL) has been widely deployed to enable machine learning training on sensitive data across distributed devices. However, the decentralized learning paradigm and heterogeneity of FL further extend the attack surface for backdoor attacks. Existing FL attack and defense methodologies typically focus on the whole model. None of them recognizes the existence of backdoor-critical (BC) layers-a small subset of layers that dominate the model vulnerabilities. Attacking the BC layers achieves equivalent effects as attacking the whole model but at a far smaller chance of being detected by state-of-the-art (SOTA) defenses. This paper proposes a general in-situ approach that identifies and verifies BC layers from the perspective of attackers. Based on the identified BC layers, we carefully craft a new backdoor attack methodology that adaptively seeks a fundamental balance between attacking effects and stealthiness under various defense strategies. Extensive experiments show that our BC layer-aware backdoor attacks can successfully backdoor FL under seven SOTA defenses with only 10% malicious clients and outperform the latest backdoor attack methods.

This paper studies zero-shot anomaly classification (AC) and segmentation (AS) in industrial vision. We reveal that the abundant normal and abnormal cues implicit in unlabeled test images can be exploited for anomaly determination, which is ignored by prior methods. Our key observation is that for the industrial product images, the normal image patches could find a relatively large number of similar patches in other unlabeled images, while the abnormal ones only have a few similar patches. We leverage such a discriminative characteristic to design a novel zero-shot AC/AS method by Mutual Scoring (MuSc) of the unlabeled images, which does not need any training or prompts. Specifically, we perform Local Neighborhood Aggregation with Multiple Degrees (LNAMD) to obtain the patch features that are capable of representing anomalies in varying sizes. Then we propose the Mutual Scoring Mechanism (MSM) to leverage the unlabeled test images to assign the anomaly score to each other. Furthermore, we present an optimization approach named Re-scoring with Constrained Image-level Neighborhood (RsCIN) for image-level anomaly classification to suppress the false positives caused by noises in normal images. The superior performance on the challenging MVTec AD and VisA datasets demonstrates the effectiveness of our approach. Compared with the state-of-the-art zero-shot approaches, MuSc achieves a $\textbf{21.1}$% PRO absolute gain (from 72.7\% to 93.8\%) on MVTec AD, a $\textbf{19.4}$% pixel-AP gain and a $\textbf{14.7}$% pixel-AUROC gain on VisA. In addition, our zero-shot approach outperforms most of the few-shot approaches and is comparable to some one-class methods. Code is available at https://github.com/xrli-U/MuSc.

Current speech large language models build upon discrete speech representations, which can be categorized into semantic tokens and acoustic tokens. However, existing speech tokens are not specifically designed for speech language modeling. To assess the suitability of speech tokens for building speech language models, we established the first benchmark, SLMTokBench. Our results indicate that neither semantic nor acoustic tokens are ideal for this purpose. Therefore, we propose SpeechTokenizer, a unified speech tokenizer for speech large language models. SpeechTokenizer adopts the Encoder-Decoder architecture with residual vector quantization (RVQ). Unifying semantic and acoustic tokens, SpeechTokenizer disentangles different aspects of speech information hierarchically across different RVQ layers. Furthermore, We construct a Unified Speech Language Model (USLM) leveraging SpeechTokenizer. Experiments show that SpeechTokenizer performs comparably to EnCodec in speech reconstruction and demonstrates strong performance on the SLMTokBench benchmark. Also, USLM outperforms VALL-E in zero-shot Text-to-Speech tasks. Code and models are available at https://github.com/ZhangXInFD/SpeechTokenizer/.

Large language models (LLMs) have recently received considerable attention as alternative solutions for task planning. However, comparing the performance of language-oriented task planners becomes difficult, and there exists a dearth of detailed exploration regarding the effects of various factors such as pre-trained model selection and prompt construction. To address this, we propose a benchmark system for automatically quantifying performance of task planning for home-service embodied agents. Task planners are tested on two pairs of datasets and simulators: 1) ALFRED and AI2-THOR, 2) an extension of Watch-And-Help and VirtualHome. Using the proposed benchmark system, we perform extensive experiments with LLMs and prompts, and explore several enhancements of the baseline planner. We expect that the proposed benchmark tool would accelerate the development of language-oriented task planners.

According to the efficient coding hypothesis, neural populations encode information optimally when representations are high-dimensional and uncorrelated. However, such codes may carry a cost in terms of generalization and robustness. Past empirical studies of early visual cortex (V1) in rodents have suggested that this tradeoff indeed constrains sensory representations. However, it remains unclear whether these insights generalize across the hierarchy of the human visual system, and particularly to object representations in high-level occipitotemporal cortex (OTC). To gain new empirical clarity, here we develop a family of object recognition models with parametrically varying dropout proportion $p$, which induces systematically varying dimensionality of internal responses (while controlling all other inductive biases). We find that increasing dropout produces an increasingly smooth, low-dimensional representational space. Optimal robustness to lesioning is observed at around 70% dropout, after which both accuracy and robustness decline. Representational comparison to large-scale 7T fMRI data from occipitotemporal cortex in the Natural Scenes Dataset reveals that this optimal degree of dropout is also associated with maximal emergent neural predictivity. Finally, using new techniques for achieving denoised estimates of the eigenspectrum of human fMRI responses, we compare the rate of eigenspectrum decay between model and brain feature spaces. We observe that the match between model and brain representations is associated with a common balance between efficiency and robustness in the representational space. These results suggest that varying dropout may reveal an optimal point of balance between the efficiency of high-dimensional codes and the robustness of low dimensional codes in hierarchical vision systems.

Deep neural networks (DNNs) have been shown to perform well on exclusive, multi-class classification tasks. However, when different classes have similar visual features, it becomes challenging for human annotators to differentiate them. When an image is ambiguous, such as a blurry one where an annotator can't distinguish between a husky and a wolf, it may be labeled with both classes: {husky, wolf}. This scenario necessitates the use of composite set labels. In this paper, we propose a novel framework called Hyper-Evidential Neural Network (HENN) that explicitly models predictive uncertainty caused by composite set labels in training data in the context of the belief theory called Subjective Logic (SL). By placing a Grouped Dirichlet distribution on the class probabilities, we treat predictions of a neural network as parameters of hyper-subjective opinions and learn the network that collects both single and composite evidence leading to these hyper-opinions by a deterministic DNN from data. We introduce a new uncertainty type called vagueness originally designed for hyper-opinions in SL to quantify composite classification uncertainty for DNNs. Our experiments prove that HENN outperforms its state-of-the-art counterparts based on four image datasets. The code and datasets are available at: https://shorturl.at/dhoqx.

For learning with noisy labels, the transition matrix, which explicitly models the relation between noisy label distribution and clean label distribution, has been utilized to achieve the statistical consistency of either the classifier or the risk. Previous researches have focused more on how to estimate this transition matrix well, rather than how to utilize it. We propose good utilization of the transition matrix is crucial and suggest a new utilization method based on resampling, coined RENT. Specifically, we first demonstrate current utilizations can have potential limitations for implementation. As an extension to Reweighting, we suggest the Dirichlet distribution-based per-sample Weight Sampling (DWS) framework, and compare reweighting and resampling under DWS framework. With the analyses from DWS, we propose RENT, a REsampling method with Noise Transition matrix. Empirically, RENT consistently outperforms existing transition matrix utilization methods, which includes reweighting, on various benchmark datasets. Our code is available at https://github.com/BaeHeeSun/RENT.

In this work, we pioneer Semantic Flow, a neural semantic representation of dynamic scenes from monocular videos. In contrast to previous NeRF methods that reconstruct dynamic scenes from the colors and volume densities of individual points, Semantic Flow learns semantics from continuous flows that contain rich 3D motion information. As there is 2D-to-3D ambiguity problem in the viewing direction when extracting 3D flow features from 2D video frames, we consider the volume densities as opacity priors that describe the contributions of flow features to the semantics on the frames. More specifically, we first learn a flow network to predict flows in the dynamic scene, and propose a flow feature aggregation module to extract flow features from video frames. Then, we propose a flow attention module to extract motion information from flow features, which is followed by a semantic network to output semantic logits of flows. We integrate the logits with volume densities in the viewing direction to supervise the flow features with semantic labels on video frames. Experimental results show that our model is able to learn from multiple dynamic scenes and supports a series of new tasks such as instance-level scene editing, semantic completions, dynamic scene tracking and semantic adaption on novel scenes.

Koopman representations aim to learn features of nonlinear dynamical systems (NLDS) which lead to linear dynamics in the latent space. Theoretically, such features can be used to simplify many problems in modeling and control of NLDS. In this work we study autoencoder formulations of this problem, and different ways they can be used to model dynamics, specifically for future state prediction over long horizons. We discover several limitations of predicting future states in the latent space and propose an inference-time mechanism, which we refer to as Periodic Reencoding, for faithfully capturing long term dynamics. We justify this method both analytically and empirically via experiments in low and high dimensional NLDS.

Fine-tuning large pre-trained models has become the de facto strategy for developing both task-specific and general-purpose machine learning systems, including developing models that are safe to deploy. Despite its clear importance, there has been minimal work that explains how fine-tuning alters the underlying capabilities learned by a model during pretraining: does fine-tuning yield entirely novel capabilities or does it just modulate existing ones? We address this question empirically in synthetic, controlled settings where we can use mechanistic interpretability tools (e.g., network pruning and probing) to understand how the model's underlying capabilities are changing. We perform an extensive analysis of the effects of fine-tuning in these settings, and show that: (i) fine-tuning rarely alters the underlying model capabilities; (ii) a minimal transformation, which we call a `wrapper', is typically learned on top of the underlying model capabilities, creating the illusion that they have been modified; and (iii) further fine-tuning on a task where such ``wrapped capabilities'' are relevant leads to sample-efficient revival of the capability, i.e., the model begins reusing these capabilities after only a few gradient steps. This indicates that practitioners can unintentionally remove a model's safety wrapper merely by fine-tuning it on a, e.g., superficially unrelated, downstream task. We additionally perform analysis on language models trained on the TinyStories dataset to support our claims in a more realistic setup.

Large scale inference models are widely used in neuroscience to extract latent representations from high-dimensional neural recordings. Due to the statistical heterogeneities between sessions and animals, a new model is trained from scratch to infer the underlying dynamics for each new dataset. This is computationally expensive and does not fully leverage all the available data. Moreover, as these models get more complex, they can be challenging to train. In parallel, it is becoming common to use pre-trained models in the machine learning community for few shot and transfer learning. One major hurdle that prevents the re-use of generative models in neuroscience is the complex spatio-temporal structure of neural dynamics within and across animals. Interestingly, the underlying dynamics identified from different datasets on the same task are qualitatively similar. In this work, we exploit this observation and propose a source-free and unsupervised alignment approach that utilizes the learnt dynamics and enables the re-use of trained generative models. We validate our approach on simulations and show the efficacy of the alignment on neural recordings from the motor cortex obtained during a reaching task.

We study risk-sensitive Reinforcement Learning (RL), where we aim to maximize the Conditional Value at Risk (CVaR) with a fixed risk tolerance $\tau$. Prior theoretical work studying risk-sensitive RL focuses on the tabular Markov Decision Processes (MDPs) setting. To extend CVaR RL to settings where state space is large, function approximation must be deployed. We study CVaR RL in low-rank MDPs with nonlinear function approximation. Low-rank MDPs assume the underlying transition kernel admits a low-rank decomposition, but unlike prior linear models, low-rank MDPs do not assume the feature or state-action representation is known. We propose a novel Upper Confidence Bound (UCB) bonus-driven algorithm to carefully balance the interplay between exploration, exploitation, and representation learning in CVaR RL. We prove that our algorithm achieves a sample complexity of $\tilde{O}\left(\frac{H^7 A^2 d^4}{\tau^2 \epsilon^2}\right)$ to yield an $\epsilon$-optimal CVaR, where $H$ is the length of each episode, $A$ is the capacity of action space, and $d$ is the dimension of representations. Computational-wise, we design a novel discretized Least-Squares Value Iteration (LSVI) algorithm for the CVaR objective as the planning oracle and show that we can find the near-optimal policy in a polynomial running time with a Maximum Likelihood Estimation oracle. To our knowledge, this is the first provably efficient CVaR RL algorithm in low-rank MDPs.

Test-time adaptation (TTA) fine-tunes pre-trained deep neural networks for unseen test data. The primary challenge of TTA is limited access to the entire test dataset during online updates, causing error accumulation. To mitigate it, TTA methods have utilized the model output's entropy as a confidence metric that aims to determine which samples have a lower likelihood of causing error. Through experimental studies, however, we observed the unreliability of entropy as a confidence metric for TTA under biased scenarios and theoretically revealed that it stems from the neglect of the influence of latent disentangled factors of data on predictions. Building upon these findings, we introduce a novel TTA method named Destroy Your Object (DeYO), which leverages a newly proposed confidence metric named Pseudo-Label Probability Difference (PLPD). PLPD quantifies the influence of the shape of an object on prediction by measuring the difference between predictions before and after applying an object-destructive transformation. DeYO consists of sample selection and sample weighting, which employ entropy and PLPD concurrently. For robust adaptation, DeYO prioritizes samples that dominantly incorporate shape information when making predictions. Our extensive experiments demonstrate the consistent superiority of DeYO over baseline methods across various scenarios, including biased and wild. Project page is publicly available at https://whitesnowdrop.github.io/DeYO/.

The generation of molecules with desired properties has become increasingly popular, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential of language models in molecule generation, they face challenges such as generating syntactically or chemically flawed molecules, having narrow domain focus, and struggling to create diverse and feasible molecules due to limited annotated data or external molecular databases. To tackle these challenges, we introduce MolGen, a pre-trained molecular language model tailored specifically for molecule generation. Through the reconstruction of over 100 million molecular SELFIES, MolGen internalizes structural and grammatical insights. This is further enhanced by domain-agnostic molecular prefix tuning, fostering robust knowledge transfer across diverse domains. Importantly, our chemical feedback paradigm steers the model away from "molecular hallucinations", ensuring alignment between the model's estimated probabilities and real-world chemical preferences. Extensive experiments on well-known benchmarks underscore MolGen's optimization capabilities in properties such as penalized logP, QED, and molecular docking. Additional analyses confirm its proficiency in accurately capturing molecule distributions, discerning intricate structural patterns, and efficiently exploring the chemical space (https://github.com/zjunlp/MolGen).

We are interested in enabling visual planning for complex long-horizon tasks in the space of generated videos and language, leveraging recent advances in large generative models pretrained on Internet-scale data. To this end, we present video language planning (VLP), an algorithm that consists of a tree search procedure, where we train (i) vision-language models to serve as both policies and value functions, and (ii) text-to-video models as dynamics models. VLP takes as input a long-horizon task instruction and current image observation, and outputs a long video plan that provides detailed multimodal (video and language) specifications that describe how to complete the final task. VLP scales with increasing computation budget where more computation time results in improved video plans, and is able to synthesize long-horizon video plans across different robotics domains -- from multi-object rearrangement, to multi-camera bi-arm dexterous manipulation. Generated video plans can be translated into real robot actions via goal-conditioned policies, conditioned on each intermediate frame of the generated video. Experiments show that VLP substantially improves long-horizon task success rates compared to prior methods on both simulated and real robots (across 3 hardware platforms).

Language models' (LMs) proficiency in handling deterministic symbolic reasoning and rule-based tasks remains limited due to their dependency implicit learning on textual data. To endow LMs with genuine rule comprehension abilities, we propose "Neural Comprehension" - a framework that synergistically integrates compiled neural networks (CoNNs) into the standard transformer architecture. CoNNs are neural modules designed to explicitly encode rules through artificially generated attention weights. By incorporating CoNN modules, the Neural Comprehension framework enables LMs to accurately and robustly execute rule-intensive symbolic tasks. Extensive experiments demonstrate the superiority of our approach over existing techniques in terms of length generalization, efficiency, and interpretability for symbolic operations. Furthermore, it can be applied to LMs across different model scales, outperforming tool-calling methods in arithmetic reasoning tasks while maintaining superior inference efficiency. Our work highlights the potential of seamlessly unifying explicit rule learning via CoNNs and implicit pattern learning in LMs, paving the way for true symbolic comprehension capabilities. The code is released at: \url{https://github.com/wengsyx/Neural-Comprehension}.

Quantifying the impact of training data points is crucial for understanding the outputs of machine learning models and for improving the transparency of the AI pipeline. The influence function is a principled and popular data attribution method, but its computational cost often makes it challenging to use. This issue becomes more pronounced in the setting of large language models and text-to-image models. In this work, we propose DataInf, an efficient influence approximation method that is practical for large-scale generative AI models. Leveraging an easy-to-compute closed-form expression, DataInf outperforms existing influence computation algorithms in terms of computational and memory efficiency. Our theoretical analysis shows that DataInf is particularly well-suited for parameter-efficient fine-tuning techniques such as LoRA. Through systematic empirical evaluations, we show that DataInf accurately approximates influence scores and is orders of magnitude faster than existing methods. In applications to RoBERTa-large, Llama-2-13B-chat, and stable-diffusion-v1.5 models, DataInf effectively identifies the most influential fine-tuning examples better than other approximate influence scores. Moreover, it can help to identify which data points are mislabeled.

The online knapsack problem is a classic problem in the field of online algorithms. Its canonical version asks how to pack items of different values and weights arriving online into a capacity-limited knapsack so as to maximize the total value of the admitted items. Although optimal competitive algorithms are known for this problem, they may be fundamentally unfair, i.e., individual items may be treated inequitably in different ways. We formalize a practically-relevant notion of time fairness which effectively models a trade off between static and dynamic pricing in a motivating application such as cloud resource allocation, and show that existing algorithms perform poorly under this metric. We propose a parameterized deterministic algorithm where the parameter precisely captures the Pareto-optimal trade-off between fairness (static pricing) and competitiveness (dynamic pricing). We show that randomization is theoretically powerful enough to be simultaneously competitive and fair; however, it does not work well in experiments. To further improve the trade-off between fairness and competitiveness, we develop a nearly-optimal learning-augmented algorithm which is fair, consistent, and robust (competitive), showing substantial performance improvements in numerical experiments.