ICLR 2025 论文列表

Skill learning from language instructions is a critical challenge in developing intelligent agents that can generalize across diverse tasks and follow complex human instructions. Hierarchical methods address this by decomposing the learning problem into multiple levels, where the high-level and low-level policies are mediated through a latent plan space. Effective modeling and learning of this latent plan space are key to enabling robust and interpretable skill learning. In this paper, we introduce LADS, a hierarchical approach that learns language-conditioned discrete latent plans through semantic skill abstractions. Our method decouples the learning of the latent plan space from the language-conditioned high-level policy to improve training stability. First, we incorporate a trajectory encoder to learn a discrete latent space with the low-level policy, regularized by language instructions. Next, we model the high-level policy as a categorical distribution over these discrete latent plans to capture the multi-modality of the dataset. Through experiments in simulated control environments, we demonstrate that LADS outperforms state-of-the-art methods in both skill learning and compositional generalization.

Jailbreak attacks circumvent LLMs' built-in safeguards by concealing harmful queries within adversarial prompts. While most existing defenses attempt to mitigate the effects of adversarial prompts, they often prove inadequate as adversarial prompts can take arbitrary, adaptive forms. This paper introduces RobustKV, a novel jailbreak defense that takes a fundamentally different approach by selectively removing critical tokens of harmful queries from key-value (KV) caches. Intuitively, for an adversarial prompt to be effective, its tokens must achieve sufficient `importance' (measured by attention scores), which consequently lowers the importance of tokens in the concealed harmful query. Therefore, by carefully evicting the KVs of low-ranked tokens, RobustKV minimizes the harmful query's presence in the KV cache, thus preventing the LLM from generating informative responses. Extensive evaluation using benchmark datasets and models demonstrates that RobustKV effectively counters state-of-the-art jailbreak attacks while maintaining the LLM's performance on benign queries. Notably, RobustKV creates an interesting effectiveness-evasiveness dilemma for the adversary, leading to its robustness against adaptive attacks.{(Warning: This paper contains potentially harmful content generated by LLMs.)}

Generative machine learning models are increasingly being used to design novel proteins. However, their major limitation is the inability to account for protein flexibility, a property crucial for protein function. Learning to engineer flexibility is difficult because the relevant data is scarce, heterogeneous, and costly to obtain using computational and experimental methods. Our contributions are three-fold. First, we perform a comprehensive comparison of methods for evaluating protein flexibility and identify relevant data for learning. Second, we overcome the data scarcity issue by leveraging a pre-trained protein language model. We design and train flexibility predictors utilizing either only sequential or both sequential and structural information on the input. Third, we introduce a method for fine-tuning a protein inverse folding model to make it steerable toward desired flexibility at specified regions. We demonstrate that our method Flexpert enables guidance of inverse folding models toward increased flexibility. This opens up a transformative possibility of engineering protein flexibility.

Recently, contrastive learning has risen to be a promising paradigm for extracting meaningful data representations. Among various special designs, adding a projection head on top of the encoder during training and removing it for downstream tasks has proven to significantly enhance the performance of contrastive learning. However, despite its empirical success, the underlying mechanism of the projection head remains under-explored. In this paper, we develop an in-depth theoretical understanding of the projection head from the information-theoretic perspective. By establishing the theoretical guarantees on the downstream performance of the features before the projector, we reveal that an effective projector should act as an information bottleneck, filtering out the information irrelevant to the contrastive objective. Based on theoretical insights, we introduce modifications to projectors with training and structural regularizations. Empirically, our methods exhibit consistent improvement in the downstream performance across various real-world datasets, including CIFAR-10, CIFAR-100, and ImageNet-100. We believe our theoretical understanding on the role of the projection head will inspire more principled and advanced designs in this field. Code is available at \url{https://github.com/PKU-ML/Projector_Theory}.

Prior work has offered evidence for functional localization in the brain; different anatomical regions preferentially activate for certain types of visual input. For example, the fusiform face area preferentially activates for visual stimuli that include a face. However, the spectrum of visual semantics is extensive, and only a few semantically-tuned patches of cortex have so far been identified in the human brain. Using a multimodal (natural language and image) neural network architecture (CLIP, \cite{CLIP}, we train a highly accurate contrastive model that maps brain responses during naturalistic image viewing to CLIP embeddings. We then use a novel adaptation of the DBSCAN clustering algorithm to cluster the parameters of these participant-specific contrastive models. This reveals what we call Shared Decodable Concepts (SDCs): clusters in CLIP space that are decodable from common sets of voxels across multiple participants. Examining the images most and least associated with each SDC cluster gives us additional insight into the semantic properties of each SDC. We note SDCs for previously reported visual features (e.g. orientation tuning in early visual cortex) as well as visual semantic concepts such as faces, places and bodies. In cases where our method finds multiple clusters for a visuo-semantic concept, the least associated images allow us to dissociate between confounding factors. For example, we discovered two clusters of food images, one driven by color, the other by shape. We also uncover previously unreported areas with visuo-semantic sensitivity such as regions of extrastriate body area (EBA) tuned for legs/hands and sensitivity to numerosity in right intraparietal sulcus, sensitivity associated with visual perspective (close/far) and more. Thus, our contrastive-learning methodology better characterizes new and existing visuo-semantic representations in the brain by leveraging multimodal neural network representations and a novel adaptation of clustering algorithms.

When deploying machine learning models in the real world, we often face the challenge of “unlearning” specific data points or subsets after training. Inspired by Domain-Adversarial Training of Neural Networks (DANN), we propose a novel algorithm,SURE, for targeted unlearning.SURE treats the process as a domain adaptation problem, where the “forget set” (data to be removed) and a validation set from the same distribution form two distinct domains. We train a domain classifier to discriminate between representations from the forget and validation sets.Using a gradient reversal strategy similar to DANN, we perform gradient updates to the representations to “fool” the domain classifier and thus obfuscate representations belonging to the forget set. Simultaneously, gradient descent is applied to the retain set (original training data minus the forget set) to preserve its classification performance. Unlike other unlearning approaches whose training objectives are built based on model outputs, SURE directly manipulates the representations.This is key to ensure robustness against a set of more powerful attacks than currently considered in the literature, that aim to detect which examples were unlearned through access to learned embeddings. Our thorough experiments reveal that SURE has a better unlearning quality to utility trade-off compared to other standard unlearning techniques for deep neural networks.

Vocabulary adaptation, which integrates new vocabulary into pre-trained language models, enables expansion to new languages and mitigates token over-fragmentation. However, existing approaches are limited by their reliance on heuristics or external embeddings. We propose VocADT, a novel method for vocabulary adaptation using adapter modules that are trained to learn the optimal linear combination of existing embeddings while keeping the model’s weights fixed. VocADT offers a flexible and scalable solution without depending on external resources or language constraints. Across 11 languages—with diverse scripts, resource availability, and fragmentation—we demonstrate that VocADT outperforms the original Mistral model (Jiang et al., 2023) and other baselines across various multilingual tasks including natural language understanding and machine translation. We find that Latin-script languages and highly fragmented languages benefit the most from vocabulary adaptation. We further fine-tune the adapted model on the generative task of machine translation and find that vocabulary adaptation is still beneficial after fine-tuning and that VocADT is the most effective.

We propose a novel asynchronous bundle method to solve distributed learning problems. Compared to existing asynchronous methods, our algorithm computes the next iterate based on a more accurate approximation of the objective function and does not require any prior information about the maximal information delay in the system. This makes the proposed method fast and easy to tune. We prove that the algorithm converges in both deterministic and stochastic (mini-batch) settings, and quantify how the convergence times depend on the level of asynchrony. The practical advantages of our method are illustrated through numerical experiments on classification problems of varying complexities and scales.

Training large language models to acquire specific skills remains a challenging endeavor. Conventional training approaches often struggle with data distribution imbalances and inadequacies in objective functions that do not align well with task-specific performance. To address these challenges, we introduce CycleQD, a novel approach that leverages the Quality Diversity framework through a cyclic adaptation of the algorithm, along with a model merging based crossover and an SVD-based mutation. In CycleQD, each task’s performance metric is alternated as the quality measure while the others serve as the behavioral characteristics. This cyclic focus on individual tasks allows for concentrated effort on one task at a time, eliminating the need for data ratio tuning and simplifying the design of the objective function. Empirical results from AgentBench indicate that applying CycleQD to LLAMA3-8B-INSTRUCT based models not only enables them to surpass traditional fine-tuning methods in coding, operating systems, and database tasks, but also achieves performance on par with GPT-3.5-TURBO, which potentially contains much more parameters, across these domains. Crucially, this enhanced performance is achieved while retaining robust language capabilities, as evidenced by its performance on widely adopted language benchmark tasks. We highlight the key design choices in CycleQD, detailing how these contribute to its effectiveness. Furthermore, our method is general and can be applied to image segmentation models, highlighting its applicability across different domains.

We address the challenge of automatically generating high-quality vector diagrams from hand-drawn sketches. Vector diagrams are essential for communicating complex ideas across various fields, offering flexibility and scalability. While recent research has progressed in generating diagrams from text descriptions, converting hand-drawn sketches into vector diagrams remains largely unexplored due to the lack of suitable datasets. To address this gap, we introduce SketikZ, a dataset comprising 3,231 pairs of hand-drawn sketches and thier corresponding TikZ codes as well as reference diagrams. Our evaluations reveal the limitations of state-of-the-art vision and language models (VLMs), positioning SketikZ as a key benchmark for future research in sketch-to-diagram conversion. Along with SketikZ, we present ImgTikZ, an image-to-TikZ model that integrates a 6.7B parameter code-specialized open-source large language model (LLM) with a pre-trained vision encoder. Despite its relatively compact size, ImgTikZ performs comparably to GPT-4o. This success is driven by using our two data augmentation techniques and a multi-candidate inference strategy. Our findings open promising directions for future research in sketch-to-diagram conversion and broader image-to-code generation tasks. SketikZ is publicly available.

Sound content creation, essential for multimedia works such as video games and films, often involves extensive trial-and-error, enabling creators to semantically reflect their artistic ideas and inspirations, which evolve throughout the creation process, into the sound. Recent high-quality diffusion-based Text-to-Sound (T2S) generative models provide valuable tools for creators. However, these models often suffer from slow inference speeds, imposing an undesirable burden that hinders the trial-and-error process. While existing T2S distillation models address this limitation through $1$-step generation, the sample quality of $1$-step generation remains insufficient for production use. Additionally, while multi-step sampling in those distillation models improves sample quality itself, the semantic content changes due to their lack of deterministic sampling capabilities. Thus, developing a T2S generative model that allows creators to efficiently conduct trial-and-error while producing high-quality sound remains a key challenge. To address these issues, we introduce Sound Consistency Trajectory Models (SoundCTM), which allow flexible transitions between high-quality $1$-step sound generation and superior sound quality through multi-step deterministic sampling. This allows creators to efficiently conduct trial-and-error with $1$-step generation to semantically align samples with their intention, and subsequently refine sample quality with preserving semantic content through deterministic multi-step sampling. To develop SoundCTM, we reframe the CTM training framework, originally proposed in computer vision, and introduce a novel feature distance using the teacher network for a distillation loss. Additionally, while distilling classifier-free guided trajectories, we introduce a $\nu$-sampling, a new algorithm that offers another source of quality improvement. For the $\nu$-sampling, we simultaneously train both conditional and unconditional student models. For production-level generation, we scale up our model to 1B trainable parameters, making SoundCTM-DiT-1B the first large-scale distillation model in the sound community to achieve both promising high-quality $1$-step and multi-step full-band (44.1kHz) generation. Audio samples are available at \url{https://anonymus-soundctm.github.io/soundctm_iclr/}.

Training large models is both resource-intensive and time-consuming, making it crucial to understand the quantitative relationship between model performance and hyperparameters. In this paper, we derive an empirical law that predicts pretraining loss for large language models for every intermediate training step across various learning rate schedules, including constant, cosine, and step decay schedules. Our proposed law takes a multi-power form, combining a power law based on the sum of learning rates and additional power laws to account for a loss reduction effect as learning rate decays. We validate this law extensively on Llama-2 models of varying sizes and demonstrate that, after fitting on a few learning rate schedules, it accurately predicts the loss curves for unseen schedules of different shapes and horizons. Moreover, by minimizing the predicted final pretraining loss across learning rate schedules, we are able to find a schedule that outperforms the widely-used cosine learning rate schedule. Interestingly, this automatically discovered schedule bears some resemblance to the recently proposed Warmup-Stable-Decay (WSD) schedule (Hu et al, 2024) but achieves a slightly lower final loss. We believe these results could offer valuable insights for understanding the dynamics of pretraining and for designing learning rate schedules to improve efficiency.

In the field of large language model (LLM) post-training, the effectiveness of utilizing synthetic data generated by the LLM itself has been well-presented. However, a key question remains unaddressed: what essential information should such self-generated data encapsulate? Existing approaches only produce step-by-step problem solutions, and fail to capture the abstract meta-knowledge necessary for generalization across similar problems. Drawing insights from cognitive science, where humans employ high-level abstraction to simplify complex problems before delving into specifics, we introduce a novel self-training algorithm: LEarning to Plan before Answering (LEPA). LEPA trains the LLM to formulate anticipatory plans, which serve as abstract meta-knowledge for problem-solving, before engaging with the intricacies of problems. This approach not only outlines the solution generation path but also shields the LLM from the distraction of irrelevant details. During data generation, LEPA first crafts an anticipatory plan based on the problem, and then generates a solution that aligns with both the plan and the problem. LEPA refines the plan through self-reflection, aiming to acquire plans that are instrumental in yielding correct solutions. During model optimization, the LLM is trained to predict both the refined plans and the corresponding solutions. By efficiently extracting and utilizing the anticipatory plans, LEPA demonstrates remarkable superiority over conventional algorithms on various challenging natural language reasoning benchmarks.

Contrastive language-image pretraining (CLIP) has been found to be vulnerable to poisoning backdoor attacks where the adversary can achieve an almost perfect attack success rate on CLIP models by poisoning only 0.01\% of the training dataset. This raises security concerns on the current practice of pretraining large-scale models on unscrutinized web data using CLIP. In this work, we analyze the representations of backdoor-poisoned samples learned by CLIP models and find that they exhibit unique characteristics in their local subspace, i.e., their local neighborhoods are far more sparse than that of clean samples. Based on this finding, we conduct a systematic study on detecting CLIP backdoor attacks and show that these attacks can be easily and efficiently detected by traditional density ratio-based local outlier detectors, whereas existing backdoor sample detection methods fail. Our experiments also reveal that an unintentional backdoor already exists in the original CC3M dataset and has been trained into a popular open-source model released by OpenCLIP. Based on our detector, one can clean up a million-scale web dataset (e.g., CC3M) efficiently within 15 minutes using 4 Nvidia A100 GPUs.

Diffusion-based generative models provide a powerful framework for learning to sample from a complex target distribution. The remarkable empirical success of these models applied to high-dimensional signals, including images and video, stands in stark contrast to classical results highlighting the curse of dimensionality for distribution recovery. In this work, we take a step towards understanding this gap through a careful analysis of learning diffusion models over the Barron space of single hidden layer neural networks. In particular, we show that these shallow models provably adapt to simple forms of low-dimensional structure, such as an unknown linear subspace or hidden independence, thereby avoiding the curse of dimensionality. We combine our results with recent analyses of sampling with diffusions to provide an end-to-end sample complexity bound for learning to sample from structured distributions. Importantly, our results do not require specialized architectures tailored to particular latent structures, and instead rely on the low-index structure of the Barron space to adapt to the underlying distribution.

Compositionality is a cognitive mechanism that allows humans to systematically combine known concepts in novel ways. This study demonstrates how artificial neural agents acquire and utilize compositional generalization to describe previously unseen images. Our method, termed \`\`Composition through Decomposition'', involves two sequential training steps. In the \'Decompose\' step, the agents learn to decompose an image into basic concepts using a codebook acquired during interaction in a multi-target coordination game. Subsequently, in the \`Compose\' step, the agents employ this codebook to describe novel images by composing basic concepts into complex phrases. Remarkably, we observe cases where generalization in the `Compose' step is achieved zero-shot, without the need for additional training.

Existing example-based prediction explanation methods often bridge test and training data points through the model’s parameters or latent representations. While these methods offer clues to the causes of model predictions, they often exhibit innate shortcomings, such as incurring significant computational overhead or producing coarse-grained explanations. This paper presents a Highly-precise and Data-centric Explanation (HD-Explain) prediction explanation method that exploits properties of Kernelized Stein Discrepancy (KSD). Specifically, the KSD uniquely defines a parameterized kernel function for a trained model that encodes model-dependent data correlation. By leveraging the kernel function, one can identify training samples that provide the best predictive support to a test point efficiently. We conducted thorough analyses and experiments across multiple classification domains, where we show that HD-Explain outperforms existing methods from various aspects, including 1) preciseness (fine-grained explanation), 2) consistency, and 3) computation efficiency, leading to a surprisingly simple, effective, and robust prediction explanation solution.

In this paper, we investigate the latent geometry of generative diffusion models under the manifold hypothesis. For this purpose, we analyze the spectrum of eigenvalues (and singular values) of the Jacobian of the score function, whose discontinuities (gaps) reveal the presence and dimensionality of distinct sub-manifolds. Using a statistical physics approach, we derive the spectral distributions and formulas for the spectral gaps under several distributional assumptions, and we compare these theoretical predictions with the spectra estimated from trained networks. Our analysis reveals the existence of three distinct qualitative phases during the generative process: a trivial phase; a manifold coverage phase where the diffusion process fits the distribution internal to the manifold; a consolidation phase where the score becomes orthogonal to the manifold and all particles are projected on the support of the data. This `division of labor' between different timescales provides an elegant explanation of why generative diffusion models are not affected by the manifold overfitting phenomenon that plagues likelihood-based models, since the internal distribution and the manifold geometry are produced at different time points during generation.

In the field of machine learning, the pursuit of accurate models is ongoing. A key aspect of improving prediction performance lies in identifying which data points in the training set should be excluded and which high-quality, potentially unlabeled data points outside the training set should be incorporated to improve the model's performance on unseen data. To accomplish this, an effective metric is needed to evaluate the contribution of each data point toward enhancing overall model performance. This paper proposes the use of an influence measure as a metric to assess the impact of training data on test set performance. Additionally, we introduce a data selection method to optimize the training set as well as a dynamic active learning algorithm driven by the influence measure. The effectiveness of these methods is demonstrated through extensive simulations and real-world datasets.