ICLR 2025 论文列表

We formulate a hierarchical rectified flow to model data distributions. It hierarchically couples multiple ordinary differential equations (ODEs) and defines a time-differentiable stochastic process that generates a data distribution from a known source distribution. Each ODE resembles the ODE that is solved in a classic rectified flow, but differs in its domain, i.e., location, velocity, acceleration, etc. Unlike the classic rectified flow formulation, which formulates a single ODE in the location domain and only captures the expected velocity field (sufficient to capture a multi-modal data distribution), the hierarchical rectified flow formulation models the multi-modal random velocity field, acceleration field, etc., in their entirety. This more faithful modeling of the random velocity field enables integration paths to intersect when the underlying ODE is solved during data generation. Intersecting paths in turn lead to integration trajectories that are more straight than those obtained in the classic rectified flow formulation, where integration paths cannot intersect. This leads to modeling of data distributions with fewer neural function evaluations. We empirically verify this on synthetic 1D and 2D data as well as MNIST, CIFAR-10, and ImageNet-32 data. Our code is available at: https://riccizz.github.io/HRF/.

Diffusion models have recently shown considerable potential in solving Bayesian inverse problems when used as priors. However, sampling from the resulting denoising posterior distributions remains a challenge as it involves intractable terms. To tackle this issue, state-of-the-art approaches formulate the problem as that of sampling from a surrogate diffusion model targeting the posterior and decompose its scores into two terms: the prior score and an intractable guidance term. While the former is replaced by the pre-trained score of the considered diffusion model, the guidance term has to be estimated. In this paper, we propose a novel approach that utilises a decomposition of the transitions which, in contrast to previous methods, allows a trade-off between the complexity of the intractable guidance term and that of the prior transitions. We validate the proposed approach through extensive experiments on linear and nonlinear inverse problems, including challenging cases with latent diffusion models as priors, and demonstrate its effectiveness in reconstructing electrocardiogram (ECG) from partial measurements for accurate cardiac diagnosis.

Unlearning in Large Language Models (LLMs) is essential for ensuring ethical and responsible AI use, especially in addressing privacy leak, bias, safety, and evolving regulations. Existing approaches to LLM unlearning often rely on retain data or a reference LLM, yet they struggle to adequately balance unlearning performance with overall model utility. This challenge arises because leveraging explicit retain data or implicit knowledge of retain data from a reference LLM to fine-tune the model tends to blur the boundaries between the forgotten and retain data, as different queries often elicit similar responses. In this work, we propose eliminating the need to retain data or the reference LLM for response calibration in LLM unlearning. Recognizing that directly applying gradient ascent on the forget data often leads to optimization instability and poor performance, our method guides the LLM on what not to respond to, and importantly, how to respond, based on the forget data. Hence, we introduce Forget data only Loss AjustmenT (FLAT), a "flat" loss adjustment approach which addresses these issues by maximizing $f$-divergence between the available template answer and the forget answer only w.r.t. the forget data. The variational form of the defined $f$-divergence theoretically provides a way of loss adjustment by assigning different importance weights for the learning w.r.t. template responses and the forgetting of responses subject to unlearning. Empirical results demonstrate that our approach not only achieves superior unlearning performance compared to existing methods but also minimizes the impact on the model’s retained capabilities, ensuring high utility across diverse tasks, including copyrighted content unlearning on Harry Potter dataset and MUSE Benchmark, and entity unlearning on the TOFU dataset.

Despite their wide application across various fields, current molecular property prediction models struggle with the challenge of activity cliff, which refers to the situation where molecules with similar chemical structures display remarkable different properties. This phenomenon hinders existing models' ability to learn distinctive representations for molecules with similar chemical structures, and results in inaccurate predictions on molecules with activity cliff. To address this limitation, we first present empirical evidence demonstrating the ineffectiveness of standard training pipelines on molecules with activity cliff. We propose a novel approach that reformulates molecular property prediction as a node classification problem, introducing two innovative tasks at both the node and edge levels to improve learning outcomes for these challenging molecules with activity cliff. Our method is versatile, allowing seamless integration with a variety of base models, whether pre-trained or randomly initialized. Extensive evaluation across different molecular property prediction datasets validate the effectiveness of our approach.

Recovering a spectrum of diverse policies from a set of expert trajectories is an important research topic in imitation learning. After determining a latent style for a trajectory, previous diverse polices recovering methods usually employ a vanilla behavioral cloning learning objective conditioned on the latent style, treating each state-action pair in the trajectory with equal importance. Based on an observation that in many scenarios, behavioral styles are often highly relevant with only a subset of state-action pairs, this paper presents a new principled method in diverse polices recovering. In particular, after inferring or assigning a latent style for a trajectory, we enhance the vanilla behavioral cloning by incorporating a weighting mechanism based on pointwise mutual information. This additional weighting reflects the significance of each state-action pair's contribution to learning the style, thus allowing our method to focus on state-action pairs most representative of that style. We provide theoretical justifications for our new objective, and extensive empirical evaluations confirm the effectiveness of our method in recovering diverse polices from expert data.

Correlated noise mechanisms such as DP Matrix Factorization (DP-MF) have proven to be effective alternatives to DP-SGD in large-epsilon few-epoch training regimes. Significant work has been done to find the best correlated noise strategies, and the current state-of-the-art approach is DP-BandMF , which optimally balances the benefits of privacy amplification and noise correlation. Despite it's utility advantages, severe scalability limitations prevent this mechanism from handling large-scale training scenarios where the number of training iterations may be more than $10^4$ and the number of model parameters may exceed $10^7$. In this work, we present techniques to scale up DP-BandMF along these two dimensions, significantly extending it's reach and enabling it to effectively handle settings with over $10^6$ training iterations and $10^9$ model parameters, with no utility degradation at smaller scales.

This research aims to comprehensively explore building a multimodal foundation model for egocentric video understanding. To achieve this goal, we work on three fronts. First, as there is a lack of QA data for egocentric video understanding, we automatically generate 7M high-quality QA samples for egocentric videos ranging from 30 seconds to one hour long in Ego4D based on human-annotated data. This is one of the largest egocentric QA datasets. Second, we contribute a challenging egocentric QA benchmark with 629 videos and 7,026 questions to evaluate the models' ability in recognizing and memorizing visual details across videos of varying lengths. We introduce a new de-biasing evaluation method to help mitigate the unavoidable language bias present in the models being evaluated. Third, we propose a specialized multimodal architecture featuring a novel ``Memory Pointer Prompting" mechanism. This design includes a global glimpse step to gain an overarching understanding of the entire video and identify key visual information, followed by a fallback step that utilizes the key visual information to generate responses. This enables the model to more effectively comprehend extended video content. With the data, benchmark, and model, we build MM-Ego, an egocentric multimodal LLM that shows powerful performance on egocentric video understanding.

Recent model merging methods demonstrate that the parameters of fully-finetuned models specializing in distinct tasks can be combined into one model capable of solving all tasks without retraining. Yet, this success does not transfer well when merging LoRA finetuned models. We study this phenomenon and observe that the weights of LoRA finetuned models showcase a lower degree of alignment compared to their fully-finetuned counterparts. We hypothesize that improving this alignment is key to obtaining better LoRA model merges, and propose KnOTS to address this problem. KnOTS uses the SVD to jointly transform the weights of different LoRA models into an aligned space, where existing merging methods can be applied. In addition, we introduce a new benchmark that explicitly evaluates whether merged models are general models. Notably, KnOTS consistently improves LoRA merging by up to 4.3% across several vision and language benchmarks, including our new setting. We release our code at: https://github.com/gstoica27/KnOTS.

Video generation requires modeling a vast spatiotemporal space, which demands significant computational resources and data usage. To reduce the complexity, the prevailing approaches employ a cascaded architecture to avoid direct training with full resolution latent. Despite reducing computational demands, the separate optimization of each sub-stage hinders knowledge sharing and sacrifices flexibility. This work introduces a unified pyramidal flow matching algorithm. It reinterprets the original denoising trajectory as a series of pyramid stages, where only the final stage operates at the full resolution, thereby enabling more efficient video generative modeling. Through our sophisticated design, the flows of different pyramid stages can be interlinked to maintain continuity. Moreover, we craft autoregressive video generation with a temporal pyramid to compress the full-resolution history. The entire framework can be optimized in an end-to-end manner and with a single unified Diffusion Transformer (DiT). Extensive experiments demonstrate that our method supports generating high-quality 5-second (up to 10-second) videos at 768p resolution and 24 FPS within 20.7k A100 GPU training hours. All code and models are open-sourced at https://pyramid-flow.github.io.

Image captioning has long been a pivotal task in visual understanding, with recent advancements in vision-language models (VLMs) significantly enhancing the ability to generate detailed image captions. However, the evaluation of detailed image captioning remains underexplored due to outdated evaluation metrics and coarse annotations. In this paper, we introduce DeCapBench along with a novel metric, DCScore, specifically designed for detailed captioning tasks. DCScore evaluates hallucinations and fine-grained comprehensiveness by deconstructing responses into the smallest self-sufficient units, termed primitive information units, and assessing them individually. Our evaluation shows that DCScore aligns more closely with human judgment than other rule-based or model-based metrics. Concurrently, DeCapBench exhibits a high correlation with VLM arena results on descriptive tasks, surpassing existing benchmarks for vision-language models. Additionally, we present an automatic fine-grained feedback collection method, FeedQuill, for preference optimization based on our advanced metric, demonstrating robust generalization capabilities across auto-generated preference data. Extensive experiments on multiple VLMs demonstrate that our method not only significantly reduces hallucinations but also enhances performance across various benchmarks, achieving superior detail captioning performance while surpassing GPT-4o.

Learning generative models of 3D point clouds is one of the fundamental problems in 3D generative learning. One of the key properties of point clouds is their permutation invariance, i.e., changing the order of points in a point cloud does not change the shape they represent. In this paper, we analyze the recently proposed equivariant OT flows that learn permutation invariant generative models for point-based molecular data and we show that these models scale poorly on large point clouds. Also, we observe learning (equivariant) OT flows is generally challenging since straightening flow trajectories makes the learned flow model complex at the beginning of the trajectory. To remedy these, we propose not-so-optimal transport flow models that obtain an approximate OT by an offline OT precomputation, enabling an efficient construction of OT pairs for training. During training, we can additionally construct a hybrid coupling by combining our approximate OT and independent coupling to make the target flow models easier to learn. In an extensive empirical study, we show that our proposed model outperforms prior diffusion- and flow -based approaches on a wide range of unconditional generation and shape completion on the ShapeNet benchmark.

Controlled generation with pre-trained Diffusion and Flow Matching models has vast applications. One strategy for guiding ODE-based generative models is through optimizing a target loss $R(x_1)$ while staying close to the prior distribution. Along this line, some recent work showed the effectiveness of guiding flow model by differentiating through its ODE sampling process. Despite the superior performance, the theoretical understanding of this line of methods is still preliminary, leaving space for algorithm improvement. Moreover, existing methods predominately focus on Euclidean data manifold, and there is a compelling need for guided flow methods on complex geometries such as SO(3), which prevails in high-stake scientific applications like protein design. We present OC-Flow, a general and theoretically grounded training-free framework for guided flow matching using optimal control. Building upon advances in optimal control theory, we develop effective and practical algorithms for solving optimal control in guided ODE-based generation and provide a systematic theoretical analysis of the convergence guarantee in both Euclidean and SO(3). We show that existing backprop-through-ODE methods can be interpreted as special cases of Euclidean OC-Flow. OC-Flow achieved superior performance in extensive experiments on text-guided image manipulation, conditional molecule generation, and all-atom peptide design.

Humans can leverage both symbolic reasoning and intuitive responses. In contrast, reinforcement learning policies are typically encoded in either opaque systems like neural networks or symbolic systems that rely on predefined symbols and rules. This disjointed approach severely limits the agents’ capabilities, as they often lack either the flexible low-level reaction characteristic of neural agents or the interpretable reasoning of symbolic agents. To overcome this challenge, we introduce *BlendRL*, a neuro-symbolic RL framework that harmoniously integrates both paradigms. We empirically demonstrate that BlendRL agents outperform both neural and symbolic baselines in standard Atari environments, and showcase their robustness to environmental changes. Additionally, we analyze the interaction between neural and symbolic policies, illustrating how their hybrid use helps agents overcome each other's limitations.

Current techniques for privacy auditing of large language models (LLMs) have limited efficacy---they rely on basic approaches to generate canaries which leads to weak membership inference attacks that in turn give loose lower bounds on the empirical privacy leakage. We develop canaries that are far more effective than those used in prior work under threat models that cover a range of realistic settings. We demonstrate through extensive experiments on multiple families of fine-tuned LLMs that our approach sets a new standard for detection of privacy leakage. For measuring the memorization rate of non-privately trained LLMs, our designed canaries surpass prior approaches. For example, on the Qwen2.5-0.5B model, our designed canaries achieve $49.6\%$ TPR at $1\%$ FPR, vastly surpassing the prior approach's $4.2\%$ TPR at $1\%$ FPR. Our method can be used to provide a privacy audit of $\varepsilon \approx 1$ for a model trained with theoretical $\varepsilon$ of 4. To the best of our knowledge, this is the first time that a privacy audit of LLM training has achieved nontrivial auditing success in the setting where the attacker cannot train shadow models, insert gradient canaries, or access the model at every iteration.

Efficient physics simulations are essential for numerous applications, ranging from realistic cloth animations in video games, to analyzing pollutant dispersion in environmental sciences, to calculating vehicle drag coefficients in engineering applications. Unfortunately, analytical solutions to the underlying physical equations are rarely available, and numerical solutions are computationally demanding. Latest developments in the field of physics-based Deep Learning have led to promising efficiency gains but still suffer from limited generalization capabilities across multiple different PDEs. Thus, in this work, we introduce **Metamizer**, a novel neural optimizer that iteratively solves a wide range of physical systems without retraining by minimizing a physics-based loss function. To this end, our approach leverages a scale-invariant architecture that enhances gradient descent updates to accelerate convergence. Since the neural network itself acts as an optimizer, training this neural optimizer falls into the category of meta-optimization approaches. We demonstrate that Metamizer achieves high accuracy across multiple PDEs after training on the Laplace, advection-diffusion and incompressible Navier-Stokes equation as well as on cloth simulations. Remarkably, the model also generalizes to PDEs that were not covered during training such as the Poisson, wave and Burgers equation.

Policy evaluation estimates the performance of a policy by (1) collecting data from the environment and (2) processing raw data into a meaningful estimate. Due to the sequential nature of reinforcement learning, any improper data-collecting policy or data-processing method substantially deteriorates the variance of evaluation results over long time steps. Thus, policy evaluation often suffers from large variance and requires massive data to achieve the desired accuracy. In this work, we design an optimal combination of data-collecting policy and data-processing baseline. Theoretically, we prove our doubly optimal policy evaluation method is unbiased and guaranteed to have lower variance than previously best-performing methods. Empirically, compared with previous works, we show our method reduces variance substantially and achieves superior empirical performance.

Proteins are essential macromolecules defined by their amino acid sequences, which determine their three-dimensional structures and, consequently, their functions in all living organisms. Therefore, generative protein modeling necessitates a multimodal approach to simultaneously model, understand, and generate both sequences and structures. However, existing methods typically use separate models for each modality, limiting their ability to capture the intricate relationships between sequence and structure. This results in suboptimal performance in tasks that requires joint understanding and generation of both modalities. In this paper, we introduce DPLM-2, a multimodal protein foundation model that extends discrete diffusion protein language model (DPLM) to accommodate both sequences and structures. To enable structural learning with the language model, 3D coordinates are converted to discrete tokens using a lookup-free quantization-based tokenizer. By training on both experimental and high-quality synthetic structures, DPLM-2 learns the joint distribution of sequence and structure, as well as their marginals and conditionals. We also implement an efficient warm-up strategy to exploit the connection between large-scale evolutionary data and structural inductive biases from pre-trained sequence-based protein language models. Empirical evaluation shows that DPLM-2 can simultaneously generate highly compatible amino acid sequences and their corresponding 3D structures eliminating the need for a two-stage generation approach. Moreover, DPLM-2 demonstrates competitive performance in various conditional generation tasks, including folding, inverse folding, and scaffolding with multimodal motif inputs.

Problems in fields such as healthcare, robotics, and finance requires reasoning about the value both of what decision or action to take and when to take it. The prevailing hope is that artificial intelligence will support such decisions by estimating the causal effect of policies such as how to treat patients or how to allocate resources over time. However, existing methods for estimating the effect of a policy struggle with \emph{irregular time}. They either discretize time, or disregard the effect of timing policies. We present a new deep-Q algorithm that estimates the effect of both when and what to do called Earliest Disagreement Q-Evaluation (EDQ). EDQ makes use of recursion for the Q-function that is compatible with flexible sequence models, such as transformers. EDQ provides accurate estimates under standard assumptions. We validate the approach through experiments on survival time and tumor growth tasks.

Machine unlearning algorithms, designed for selective removal of training data from models, have emerged as a promising approach to growing privacy concerns. In this work, we expose a critical yet underexplored vulnerability in the deployment of unlearning systems: the assumption that the data requested for removal is always part of the original training set. We present a threat model where an attacker can degrade model accuracy by submitting adversarial unlearning requests for data \textit{not} present in the training set. We propose white-box and black-box attack algorithms and evaluate them through a case study on image classification tasks using the CIFAR-10 and ImageNet datasets, targeting a family of widely used unlearning methods. Our results show extremely poor test accuracy following the attack—3.6% on CIFAR-10 and 0.4% on ImageNet for white-box attacks, and 8.5% on CIFAR-10 and 1.3% on ImageNet for black-box attacks. Additionally, we evaluate various verification mechanisms to detect the legitimacy of unlearning requests and reveal the challenges in verification, as most of the mechanisms fail to detect stealthy attacks without severely impairing their ability to process valid requests. These findings underscore the urgent need for research on more robust request verification methods and unlearning protocols, should the deployment of machine unlearning systems become more prevalent in the future.