ICLR 2025 Papers

In a convergence of machine learning and biology, we reveal that diffusion models are evolutionary algorithms. By considering evolution as a denoising process and reversed evolution as diffusion, we mathematically demonstrate that diffusion models inherently perform evolutionary algorithms, naturally encompassing selection, mutation, and reproductive isolation. Building on this equivalence, we propose the Diffusion Evolution method: an evolutionary algorithm utilizing iterative denoising -- as originally introduced in the context of diffusion models -- to heuristically refine solutions in parameter spaces. Unlike traditional approaches, Diffusion Evolution efficiently identifies multiple optimal solutions and outperforms prominent mainstream evolutionary algorithms. Furthermore, leveraging advanced concepts from diffusion models, namely latent space diffusion and accelerated sampling, we introduce Latent Space Diffusion Evolution, which finds solutions for evolutionary tasks in high-dimensional complex parameter space while significantly reducing computational steps. This parallel between diffusion and evolution not only bridges two different fields but also opens new avenues for mutual enhancement, raising questions about open-ended evolution and potentially utilizing non-Gaussian or discrete diffusion models in the context of Diffusion Evolution.

Sample selection improves the efficiency and effectiveness of machine learning models by providing informative and representative samples. Typically, samples can be modeled as a sample graph, where nodes are samples and edges represent their similarities. Most existing methods are based on local information, such as the training difficulty of samples, thereby overlooking global information, such as connectivity patterns. This oversight can result in suboptimal selection because global information is crucial for ensuring that the selected samples well represent the structural properties of the graph. To address this issue, we employ structural entropy to quantify global information and losslessly decompose it from the whole graph to individual nodes using the Shapley value. Based on the decomposition, we present $\textbf{S}$tructural-$\textbf{E}$ntropy-based sample $\textbf{S}$election ($\textbf{SES}$), a method that integrates both global and local information to select informative and representative samples. SES begins by constructing a $k$NN-graph among samples based on their similarities. It then measures sample importance by combining structural entropy (global metric) with training difficulty (local metric). Finally, SES applies importance-biased blue noise sampling to select a set of diverse and representative samples. Comprehensive experiments on three learning scenarios --- supervised learning, active learning, and continual learning --- clearly demonstrate the effectiveness of our method.

Consistency models (CMs) offer faster sampling than traditional diffusion models, but their training is resource-intensive. For example, as of 2024, training a state-of-the-art CM on CIFAR-10 takes one week on 8 GPUs. In this work, we propose an effective scheme for training CMs that largely improves the efficiency of building such models. Specifically, by expressing CM trajectories via a particular differential equation, we argue that diffusion models can be viewed as a special case of CMs. We can thus fine-tune a consistency model starting from a pretrained diffusion model and progressively approximate the full consistency condition to stronger degrees over the training process. Our resulting method, which we term Easy Consistency Tuning (ECT), achieves vastly reduced training times while improving upon the quality of previous methods: for example, ECT achieves a 2-step FID of 2.73 on CIFAR10 within 1 hour on a single A100 GPU, matching Consistency Distillation trained for hundreds of GPU hours. Owing to this computational efficiency, we investigate the scaling laws of CMs under ECT, showing that they obey the classic power law scaling, hinting at their ability to improve efficiency and performance at larger scales. Our [code](https://github.com/locuslab/ect) is available.

To deliver high-quality, personalized responses, large language models (LLMs) must effectively incorporate context — personal, demographic, and cultural information specific to an end-user. For example, asking the model to explain Newton's second law with the context "I am a toddler'' should produce a response different from when the context is "I am a physics professor''. However, leveraging the context in practice is a nuanced and challenging task, and is often dependent on the specific situation or user base. The model must strike a balance between providing specific, personalized responses and maintaining general applicability. Current solutions, such as prompt-engineering and fine-tuning, require collection of contextually appropriate responses as examples, making them time-consuming and less flexible to use across different contexts. In this work, we introduce Context Steering (CoS) —a simple, training-free decoding approach that amplifies the influence of the context in next token predictions. CoS computes contextual influence by comparing the output probabilities from two LLM forward passes: one that includes the context and one that does not. By linearly scaling the contextual influence, CoS allows practitioners to flexibly control the degree of personalization for different use cases. We show that CoS can be applied to autoregressive LLMs, and demonstrates strong performance in personalized recommendations. Additionally, we show that CoS can function as a Bayesian Generative model to infer and quantify correlations between open-ended texts, broadening its potential applications.

Novel view synthesis has experienced significant advancements owing to increasingly capable NeRF- and 3DGS-based methods. However, reflective object reconstruction remains challenging, lacking a proper solution to achieve real-time, high-quality rendering while accommodating inter-reflection. To fill this gap, we introduce a Reflective Gaussian splatting (Ref-Gaussian) framework characterized with two components: (I) Physically based deferred rendering that empowers the rendering equation with pixel-level material properties via formulating split-sum approximation; (II) Gaussian-grounded inter-reflection that realizes the desired inter-reflection function within a Gaussian splatting paradigm for the first time. To enhance geometry modeling, we further introduce material-aware normal propagation and an initial per-Gaussian shading stage, along with 2D Gaussian primitives. Extensive experiments on standard datasets demonstrate that Ref-Gaussian surpasses existing approaches in terms of quantitative metrics, visual quality, and compute efficiency. Further, we show that our method serves as a unified solution for both reflective and non-reflective scenes, going beyond the previous alternatives focusing on only reflective scenes. Also, we illustrate that Ref-Gaussian supports more applications such as relighting and editing.

Missing data imputation through distribution alignment has demonstrated advantages for non-temporal datasets but exhibits suboptimal performance in time-series applications. The primary obstacle is crafting a discrepancy measure that simultaneously (1) captures temporal patterns—accounting for periodicity and temporal dependencies inherent in time-series—and (2) accommodates non-stationarity, ensuring robustness amidst multiple coexisting temporal patterns. In response to these challenges, we introduce the Proximal Spectrum Wasserstein (PSW) discrepancy, a novel discrepancy tailored for comparing two \textit{sets} of time-series based on optimal transport. It incorporates a pairwise spectral distance to encapsulate temporal patterns, and a selective matching regularization to accommodate non-stationarity. Subsequently, we develop the PSW for Imputation (PSW-I) framework, which iteratively refines imputation results by minimizing the PSW discrepancy. Extensive experiments demonstrate that PSW-I effectively accommodates temporal patterns and non-stationarity, outperforming prevailing time-series imputation methods. Code is available at https://github.com/FMLYD/PSW-I.

Shape restoration aims to recover intact 3D shapes from defective ones, such as those that are incomplete, noisy, and low-resolution. Previous works have achieved impressive results in shape restoration subtasks thanks to advanced generative models. While effective for specific shape defects, they are less applicable in real-world scenarios involving multiple defect types simultaneously. Additionally, training on limited subsets of defective shapes hinders knowledge transfer across restoration types and thus affects generalization. In this paper, we address the task of general shape restoration, which restores shapes with various types of defects through a unified model, thereby naturally improving the applicability and scalability. Our approach first standardizes the data representation across different restoration subtasks using high-resolution TSDF grids and constructs a large-scale dataset with diverse types of shape defects. Next, we design an efficient hierarchical shape generation model and a noise-robust defective shape encoder that enables effective impaired shape understanding and intact shape generation. Moreover, we propose a scalable training strategy for efficient model training. The capabilities of our proposed method are demonstrated across multiple shape restoration subtasks and validated on various datasets, including Objaverse, ShapeNet, GSO, and ABO.

Despite extensive safety measures, LLMs are vulnerable to adversarial inputs, or jailbreaks, which can elicit unsafe behaviors. In this work, we introduce bijection learning, a powerful attack algorithm which automatically fuzzes LLMs for safety vulnerabilities using randomly-generated encodings whose complexity can be tightly controlled. We leverage in-context learning to teach models bijective encodings, pass encoded queries to the model to bypass built-in safety mechanisms, and finally decode responses back into English. Our attack is extremely effective on a wide range of frontier language models. By controlling complexity parameters such as number of key-value mappings in the encodings, we find a close relationship between the capability level of the attacked LLM and the average complexity of the most effective bijection attacks. Our work highlights that new vulnerabilities in frontier models can emerge with scale: more capable models are more severely jailbroken by bijection attacks.

Current volumetric biomedical foundation models struggle to generalize as public 3D datasets are small and do not cover the broad diversity of medical procedures, conditions, anatomical regions, and imaging protocols. We address this by creating a representation learning method that instead anticipates strong domain shifts at training time itself. We first propose a data engine that synthesizes highly variable training samples that would enable generalization to new biomedical contexts. To then train a single 3D network for any voxel-level task, we develop a contrastive learning method that pretrains the network to be stable against nuisance imaging variation simulated by the data engine, a key inductive bias for generalization. This network's features can be used as robust representations of input images for downstream tasks and its weights provide a strong, _dataset-agnostic_ initialization for finetuning on new datasets. As a result, we set new standards across _both_ multimodality registration and few-shot segmentation, a first for any 3D biomedical vision model, all without (pre-)training on any existing dataset of real images.

We introduce a novel generative model, the Discrete Distribution Networks (DDN), that approximates data distribution using hierarchical discrete distributions. We posit that since the features within a network inherently capture distributional information, enabling the network to generate multiple samples simultaneously, rather than a single output, may offer an effective way to represent distributions. Therefore, DDN fits the target distribution, including continuous ones, by generating multiple discrete sample points. To capture finer details of the target data, DDN selects the output that is closest to the Ground Truth (GT) from the coarse results generated in the first layer. This selected output is then fed back into the network as a condition for the second layer, thereby generating new outputs more similar to the GT. As the number of DDN layers increases, the representational space of the outputs expands exponentially, and the generated samples become increasingly similar to the GT. This hierarchical output pattern of discrete distributions endows DDN with unique properties: more general zero-shot conditional generation and 1D latent representation. We demonstrate the efficacy of DDN and its intriguing properties through experiments on CIFAR-10 and FFHQ. The code is available at https://discrete-distribution-networks.github.io/

Recently, generalist web agents have demonstrated remarkable potential in autonomously completing a wide range of tasks on real websites, significantly boosting human productivity. However, web tasks, such as booking flights, usually involve users' personally identifiable information (PII), which may be exposed to potential privacy risks if web agents accidentally interact with compromised websites—a scenario that remains largely unexplored in the literature. In this work, we narrow this gap by conducting the first study on the privacy risks of generalist web agents in adversarial environments. First, we present a realistic threat model for attacks on the website, where we consider two adversarial targets: stealing users' specific PII or the entire user request. Then, we propose a novel attack method, termed Environmental Injection Attack (EIA). EIA injects malicious content designed to adapt well to environments where the agents operate and our work instantiates EIA specifically for privacy scenarios in web environments. We collect 177 action steps that involve diverse PII categories on realistic websites from the Mind2Web dataset, and conduct experiments using one of the most capable generalist web agent frameworks to date. The results demonstrate that EIA achieves up to 70\% attack success rate (ASR) in stealing users' specific PII and 16\% ASR in stealing a full user request at an action step. Additionally, by evaluating the detectability and testing defensive system prompts, we indicate that EIA is challenging to detect and mitigate. Notably, attacks that are not well adapted for a webpage can be detected through careful human inspection, leading to our discussion about the trade-off between security and autonomy. However, extra attackers' efforts can make EIA seamlessly adapted, rendering such human supervision ineffective. Thus, we further discuss the implications on defenses at the pre- and post-deployment stages of the websites without relying on human supervision and call for more advanced defense strategies.

To deliver coherent and personalized experiences in long-term conversations, existing approaches typically perform retrieval augmented response generation by constructing memory banks from conversation history at either the turn-level, session-level, or through summarization techniques. In this paper, we explore the impact of different memory granularities and present two key findings: (1) Both turn-level and session-level memory units are suboptimal, affecting not only the quality of final responses, but also the accuracy of the retrieval process. (2) The redundancy in natural language introduces noise, hindering precise retrieval. We demonstrate that *LLMLingua-2*, originally designed for prompt compression to accelerate LLM inference, can serve as an effective denoising method to enhance memory retrieval accuracy. Building on these insights, we propose **SeCom**, a method that constructs a memory bank with topical segments by introducing a conversation **Se**gmentation model, while performing memory retrieval based on **Com**pressed memory units. Experimental results show that **SeCom** outperforms turn-level, session-level, and several summarization-based methods on long-term conversation benchmarks such as *LOCOMO* and *Long-MT-Bench+*. Additionally, the proposed conversation segmentation method demonstrates superior performance on dialogue segmentation datasets such as *DialSeg711*, *TIAGE*, and *SuperDialSeg*.

Language models (LMs) can produce errors that are hard to detect for humans, especially when the task is complex. RLHF, the most popular post-training method, may exacerbate this problem: to achieve higher rewards, LMs might get better at convincing humans that they are right even when they are wrong. We study this phenomenon under a standard RLHF pipeline, calling it ``U-Sophistry'' since it is \textbf{U}nintended by model developers. Specifically, we ask time-constrained (e.g., 3-10 minutes) human subjects to evaluate the correctness of model outputs and calculate humans' accuracy against gold labels. On a question-answering task (QuALITY) and programming task (APPS), RLHF makes LMs better at convincing our subjects but not at completing the task correctly. RLHF also makes the model harder to evaluate: our subjects' false positive rate increases by 24.1% on QuALITY and 18.3% on APPS. Finally, we show that probing, a state-of-the-art approach for detecting \textbf{I}ntended Sophistry (e.g.~backdoored LMs), does not generalize to U-Sophistry. Our results highlight an important failure mode of RLHF and call for more research in assisting humans to align them.

Although deep neural networks have demonstrated significant success due to their powerful expressiveness, most models struggle to meet practical requirements for uncertainty estimation. Concurrently, the entangled nature of deep neural net- works leads to a multifaceted problem, where various localized explanation tech- niques reveal that multiple unrelated features influence the decisions, thereby un- dermining interpretability. To address these challenges, we develop a Bayesian Nonnegative Decision Layer (BNDL), which reformulates deep neural networks as a conditional Bayesian non-negative factor analysis. By leveraging stochastic latent variables, the BNDL can model complex dependencies and provide robust uncertainty estimation. Moreover, the sparsity and non-negativity of the latent variables encourage the model to learn disentangled representations and decision layers, thereby improving interpretability. We also offer theoretical guarantees that BNDL can achieve effective disentangled learning. In addition, we developed a corresponding variational inference method utilizing a Weibull variational in- ference network to approximate the posterior distribution of the latent variables. Our experimental results demonstrate that with enhanced disentanglement capa- bilities, BNDL not only improves the model’s accuracy but also provides reliable uncertainty estimation and improved interpretability.

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.

Humans excel at learning abstract patterns across different sequences, filtering out irrelevant details, and transferring these generalized concepts to new sequences. In contrast, many sequence learning models lack the ability to abstract, which leads to memory inefficiency and poor transfer. We introduce a non-parametric hierarchical variable learning model (HVM) that learns chunks from sequences and abstracts contextually similar chunks as variables. HVM efficiently organizes memory while uncovering abstractions, leading to compact sequence representations. When learning on language datasets such as babyLM, HVM learns a more efficient dictionary than standard compression algorithms such as Lempel-Ziv. In a sequence recall task requiring the acquisition and transfer of variables embedded in sequences, we demonstrate HVM’s sequence likelihood correlates with human recall times. In contrast, large language models (LLMs) struggle to transfer abstract variables as effectively as humans. From HVM’s adjustable layer of abstraction, we demonstrate that the model realizes a precise trade-off between compression and generalization. Our work offers a cognitive model that captures the learning and transfer of abstract representations in human cognition and differentiates itself from LLMs.

Modern foundation models rely heavily on using scaling laws to guide crucial training decisions. Researchers often extrapolate the optimal architecture and hyper parameters settings from smaller training runs by describing the relationship between, loss, or task performance, and scale. All components of this process vary, from the specific equation being fit, to the training setup, to the optimization method. Each of these factors may affect the fitted law, and therefore, the conclusions of a given study. We discuss discrepancies in the conclusions that several prior works reach, on questions such as the optimal token to parameter ratio. We augment this discussion with our own analysis of the critical impact that changes in specific details may effect in a scaling study, and the resulting altered conclusions. Additionally, we survey over 50 papers that study scaling trends: while 45 of these papers quantify these trends using a power law, most under-report crucial details needed to reproduce their findings. To mitigate this, we we propose a checklist for authors to consider while contributing to scaling law research.

In this paper, we present empirical evidence of skills and directed exploration emerging from a simple RL algorithm long before any successful trials are observed. For example, in a manipulation task, the agent is given a single observation of the goal state (see Fig. 1) and learns skills, first for moving its end-effector, then for pushing the block, and finally for picking up and placing the block. These skills emerge before the agent has ever successfully placed the block at the goal location and without the aid of any reward functions, demonstrations, or manually-specified distance metrics. Once the agent has learned to reach the goal state reliably, exploration is reduced. Implementing our method involves a simple modification of prior work and does not require density estimates, ensembles, or any additional hyperparameters. Intuitively, the proposed method seems like it should be terrible at exploration, and we lack a clear theoretical understanding of why it works so effectively, though our experiments provide some hints.

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