ICLR 2025 Papers

Amortized simulation-based inference (SBI) methods train neural networks on simulated data to perform Bayesian inference. While this strategy avoids the need for tractable likelihoods, it often requires a large number of simulations and has been challenging to scale to time series data. Scientific simulators frequently emulate real-world dynamics through thousands of single-state transitions over time. We propose an SBI approach that can exploit such Markovian simulators by locally identifying parameters consistent with individual state transitions. We then compose these local results to obtain a posterior over parameters that align with the entire time series observation. We focus on applying this approach to neural posterior score estimation but also show how it can be applied, e.g., to neural likelihood (ratio) estimation. We demonstrate that our approach is more simulation-efficient than directly estimating the global posterior on several synthetic benchmark tasks and simulators used in ecology and epidemiology. Finally, we validate scalability and simulation efficiency of our approach by applying it to a high-dimensional Kolmogorov flow simulator with around one million data dimensions.

The widespread adoption of large language models (LLMs) has raised concerns about their safety and reliability, particularly regarding their vulnerability to adversarial attacks. In this paper, we propose a new perspective that attributes this vulnerability to reward misspecification during the alignment process. This misspecification occurs when the reward function fails to accurately capture the intended behavior, leading to misaligned model outputs. We introduce a metric ReGap to quantify the extent of reward misspecification and demonstrate its effectiveness and robustness in detecting harmful backdoor prompts. Building upon these insights, we present ReMiss, a system for automated red teaming that generates adversarial prompts in a reward-misspecified space. ReMiss achieves state-of-the-art attack success rates on the AdvBench benchmark against various target aligned LLMs while preserving the human readability of the generated prompts. Furthermore, these attacks on open-source models demonstrate high transferability to closed-source models like GPT-4o and out-of-distribution tasks from HarmBench. Detailed analysis highlights the unique advantages of the proposed reward misspecification objective compared to previous methods, offering new insights for improving LLM safety and robustness.

This paper systematically explores neural functional networks (NFN) for transformer architectures. NFN are specialized neural networks that treat the weights, gradients, or sparsity patterns of a deep neural network (DNN) as input data and have proven valuable for tasks such as learnable optimizers, implicit data representations, and weight editing. While NFN have been extensively developed for MLP and CNN, no prior work has addressed their design for transformers, despite the importance of transformers in modern deep learning. This paper aims to address this gap by providing a systematic study of NFN for transformers. We first determine the maximal symmetric group of the weights in a multi-head attention module as well as a necessary and sufficient condition under which two sets of hyperparameters of the multi-head attention module define the same function. We then define the weight space of transformer architectures and its associated group action, which leads to the design principles for NFN in transformers. Based on these, we introduce Transformer-NFN, an NFN that is equivariant under this group action. Additionally, we release a dataset of more than 125,000 Transformers model checkpoints trained on two datasets with two different tasks, providing a benchmark for evaluating Transformer-NFN and encouraging further research on transformer training and performance.

Large Language Models (LLMs) are computationally intensive, particularly during inference. Neuron-adaptive techniques, which selectively activate neurons in Multi-Layer Perceptron (MLP) layers, offer some speedups but suffer from limitations in modern Transformers. These include reliance on sparse activations, incompatibility with attention layers, and the use of costly neuron masking techniques. To address these issues, we propose the Adaptive Rank Allocation framework and introduce the Rank and Neuron Allocator (RaNA) adapter. RaNA adapters leverage rank adapters, which operate on linear layers by applying both low-rank matrix decompositions and adaptive masking to efficiently allocate compute without depending on activation sparsity. This enables RaNA to be generally applied to MLPs and linear components of attention modules, while eliminating the need for expensive maskers found in neuron-adaptive methods. Notably, when compared to neuron adapters, RaNA improves perplexity by up to 7 points and increases accuracy by up to 8 percentage-points when reducing FLOPs by $\sim$44\% in state-of-the-art Transformer architectures. These results position RaNA as a robust solution for improving inference efficiency in modern Transformer architectures.

Contrastive vision-language models (VLMs), like CLIP, have gained popularity for their versatile applicability to various downstream tasks. Despite their successes in some tasks, like zero-shot object recognition, they perform surprisingly poor on other tasks, like attribute recognition. Previous work has attributed these challenges to the modality gap, a separation of image and text in the shared representation space, and to a bias towards objects over other factors, such as attributes. In this analysis paper, we investigate both phenomena thoroughly. We evaluated off-the-shelf VLMs and while the gap's influence on performance is typically overshadowed by other factors, we find indications that closing the gap indeed leads to improvements. Moreover, we find that, contrary to intuition, only few embedding dimensions drive the gap and that the embedding spaces are differently organized. To allow for a clean study of object bias, we introduce a definition and a corresponding measure of it. Equipped with this tool, we find that object bias does not lead to worse performance on other concepts, such as attributes per se. However, why do both phenomena, modality gap and object bias, emerge in the first place? To answer this fundamental question and uncover some of the inner workings of contrastive VLMs, we conducted experiments that allowed us to control the amount of shared information between the modalities. These experiments revealed that the driving factor behind both the modality gap and the object bias, is an information imbalance between images and captions, and unveiled an intriguing connection between the modality gap and entropy of the logits.

Large language models (LLMs) have been shown to face hallucination issues due to the data they trained on often containing human bias; whether this is reflected in the decision-making process of LLM agents remains under-explored. As LLM Agents are increasingly employed in intricate social environments, a pressing and natural question emerges: Can we utilize LLM Agents' systematic hallucinations to mirror human cognitive biases, thus exhibiting irrational social intelligence? In this paper, we probe the irrational behavior among contemporary LLM agents by melding practical social science experiments with theoretical insights. Specifically, we propose CogMir, an open-ended Multi-LLM Agents framework that utilizes hallucination properties to assess and enhance LLM Agents’ social intelligence through cognitive biases. Experimental results on CogMir subsets show that LLM Agents and humans exhibit high consistency in irrational and prosocial decision-making under uncertain conditions, underscoring the prosociality of LLM Agents as social entities and highlighting the significance of hallucination properties. Additionally, CogMir framework demonstrates its potential as a valuable platform for encouraging more research into the social intelligence of LLM Agents.

Targeted and uniform interventions to a system are crucial for unveiling causal relationships. While several methods have been developed to leverage interventional data for causal structure learning, their practical application in real-world scenarios often remains challenging. Recent benchmark studies have highlighted these difficulties, even when large numbers of single-variable intervention samples are available. In this work, we demonstrate, both theoretically and empirically, that such datasets contain a wealth of causal information that can be effectively extracted under realistic assumptions about the data distribution. More specifically, we introduce a novel variant of interventional faithfulness, which relies on comparisons between the marginal distributions of each variable across observational and interventional settings, and we introduce a score on causal orders. Under this assumption, we are able to prove strong theoretical guarantees on the optimum of our score that also hold for large-scale settings. To empirically verify our theory, we introduce Intersort, an algorithm designed to infer the causal order from datasets containing large numbers of single-variable interventions by approximately optimizing our score. Intersort outperforms baselines (GIES, DCDI, PC and EASE) on almost all simulated data settings replicating common benchmarks in the field. Our proposed novel approach to modeling interventional datasets thus offers a promising avenue for advancing causal inference, highlighting significant potential for further enhancements under realistic assumptions.

Large Language Models (LLMs) have transformed natural language processing, but face significant challenges in widespread deployment due to their high runtime cost. In this paper, we introduce SeedLM, a novel post-training compression method that uses seeds of a pseudo-random generator to encode and compress model weights. Specifically, for each block of weights, we find a seed that is fed into a Linear Feedback Shift Register (LFSR) during inference to efficiently generate a random matrix. This matrix is then linearly combined with compressed coefficients to reconstruct the weight block. SeedLM reduces memory access and leverages idle compute cycles during inference, effectively speeding up memory-bound tasks by trading compute for fewer memory accesses. Unlike state-of-the-art methods that rely on calibration data, our approach is data-free and generalizes well across diverse tasks. Our experiments with Llama3 70B, which is particularly challenging, show zero-shot accuracy retention at 4- and 3-bit compression to be on par with or better than state-of-the-art methods, while maintaining performance comparable to FP16 baselines. Additionally, FPGA-based tests demonstrate that 4-bit SeedLM, as model size increases, approaches a 4x speed-up over an FP16 Llama 2/3 baseline.

Foundation models, such as large language models, have achieved remarkable success in natural language processing and are evolving into models capable of handling multiple modalities. Listening ability, in particular, is crucial for many applications, leading to research on building speech foundation models. However, the high computational cost of these large models presents a significant challenge for real-world applications. Although substantial efforts have been made to reduce computational costs, such as through pruning techniques, the majority of these approaches are applied primarily during the training phase for specific downstream tasks. In this study, we hypothesize that optimal pruned networks may vary based on contextual factors such as speaker characteristics, languages, and tasks. To address this, we propose a dynamic pruning technique that adapts to these contexts during inference without altering the underlying model. We demonstrated that we could successfully reduce inference time by approximately 30\% while maintaining accuracy in multilingual/multi-task scenarios. We also found that the obtained pruned structure offers meaningful interpretations based on the context, e.g., task-related information emerging as the dominant factor for efficient pruning.

Diffusion-based image generators are becoming unique methods for illumination harmonization and editing. The current bottleneck in scaling up the training of diffusion-based illumination editing models is mainly in the difficulty of preserving the underlying image details and maintaining intrinsic properties, such as albedos, unchanged. Without appropriate constraints, directly training the latest large image models with complex, varied, or in-the-wild data is likely to produce a structure-guided random image generator, rather than achieving the intended goal of precise illumination manipulation. We propose Imposing Consistent Light (IC-Light) transport during training, rooted in the physical principle that the linear blending of an object's appearances under different illumination conditions is consistent with its appearance under mixed illumination. This consistency allows for stable and scalable illumination learning, uniform handling of various data sources, and facilitates a physically grounded model behavior that modifies only the illumination of images while keeping other intrinsic properties unchanged. Based on this method, we can scale up the training of diffusion-based illumination editing models to large data quantities (> 10 million), across all available data types (real light stages, rendered samples, in-the-wild synthetic augmentations, etc), and using strong backbones (SDXL, Flux, etc). We also demonstrate that this approach reduces uncertainties and mitigates artifacts such as mismatched materials or altered albedos.

Momentum-based optimizers are widely adopted for training neural networks. However, the optimal selection of momentum coefficients remains elusive. This uncertainty impedes a clear understanding of the role of momentum in stochastic gradient methods. In this paper, we present a frequency domain analysis framework that interprets the momentum method as a time-variant filter for gradients, where adjustments to momentum coefficients modify the filter characteristics. Our experiments support this perspective and provide a deeper understanding of the mechanism involved. Moreover, our analysis reveals the following significant findings: high-frequency gradient components are undesired in the late stages of training; preserving the original gradient in the early stages, and gradually amplifying low-frequency gradient components during training both enhance performance. Based on these insights, we propose Frequency Stochastic Gradient Descent with Momentum (FSGDM), a heuristic optimizer that dynamically adjusts the momentum filtering characteristic with an empirically effective dynamic magnitude response. Experimental results demonstrate the superiority of FSGDM over conventional momentum optimizers.

Diffusion language models offer unique benefits over autoregressive models due to their potential for parallelized generation and controllability, yet they lag in likelihood modeling and are limited to fixed-length generation. In this work, we introduce a class of block diffusion language models that interpolate between discrete denoising diffusion and autoregressive models. Block diffusion overcomes key limitations of both approaches by supporting flexible-length generation and improving inference efficiency with KV caching and parallel token sampling. We propose a recipe for building effective block diffusion models that includes an efficient training algorithm, estimators of gradient variance, and data-driven noise schedules to minimize the variance. Block diffusion sets a new state-of-the-art performance among diffusion models on language modeling benchmarks and enables generation of arbitrary-length sequences. We provide the code, along with the model weights and blog post on the project page: https://m-arriola.com/bd3lms/

The in-context learning (ICL) capability of large language models (LLMs) enables them to perform challenging tasks using provided demonstrations. However, ICL is highly sensitive to the ordering of demonstrations, leading to instability in predictions. This paper shows that this vulnerability can be exploited to design a natural attack—difficult for model providers to detect—that achieves nearly 80% success rate on LLaMA-3 by simply permuting the demonstrations. Existing mitigation methods primarily rely on post-processing and fail to enhance the model's inherent robustness to input permutations, raising concerns about safety and reliability of LLMs. To address this issue, we propose Permutation-resilient learning (PEARL), a novel framework based on distributionally robust optimization (DRO), which optimizes model performance against the worst-case input permutation. Specifically, PEARL consists of a permutation-proposal network (P-Net) and the LLM. The P-Net generates the most challenging permutations by treating it as an optimal transport problem, which is solved using an entropy-constrained Sinkhorn algorithm. Through minimax optimization, the P-Net and the LLM iteratively optimize against each other, progressively improving the LLM's robustness. Experiments on synthetic pre-training and real-world instruction tuning tasks demonstrate that PEARL effectively mitigates permutation attacks and enhances performance. Notably, despite being trained on fewer shots and shorter contexts, PEARL achieves performance gains of up to 40% when scaled to many-shot and long-context scenarios, highlighting its efficiency and generalization capabilities.

Differentially private diffusion models (DPDMs) harness the remarkable generative capabilities of diffusion models while enforcing differential privacy (DP) for sensitive data. However, existing DPDM training approaches often suffer from significant utility loss, large memory footprint, and expensive inference cost, impeding their practical uses. To overcome such limitations, we present RAPID: Retrieval Augmented PrIvate Diffusion model, a novel approach that integrates retrieval augmented generation (RAG) into DPDM training. Specifically, RAPID leverages available public data to build a knowledge base of sample trajectories; when training the diffusion model on private data, RAPID computes the early sampling steps as queries, retrieves similar trajectories from the knowledge base as surrogates, and focuses on training the later sampling steps in a differentially private manner. Extensive evaluation using benchmark datasets and models demonstrates that, with the same privacy guarantee, RAPID significantly outperforms state-of-the-art approaches by large margins in generative quality, memory footprint, and inference cost, suggesting that retrieval-augmented DP training represents a promising direction for developing future privacy-preserving generative models. The code is available at: https://github.com/TanqiuJiang/RAPID

We study the problem of computing the privacy parameters for DP machine learning when using privacy amplification via random batching and noise correlated across rounds via a correlation matrix $\textbf{C}$ (i.e., the matrix mechanism). Past work on this problem either only applied to banded $\textbf{C}$, or gave loose privacy parameters. In this work, we give a framework for computing near-exact privacy parameters for any lower-triangular, non-negative $\textbf{C}$. Our framework allows us to optimize the correlation matrix $\textbf{C}$ while accounting for amplification, whereas past work could not. Empirically, we show this lets us achieve smaller RMSE on prefix sums than the previous state-of-the-art (SOTA). We also show that we can improve on the SOTA performance on deep learning tasks. Our two main technical tools are (i) using Monte Carlo accounting to bypass composition, which was the main technical challenge for past work, and (ii) a ``balls-in-bins'' batching scheme that enables easy privacy analysis and is closer to practical random batching than Poisson sampling.

Learning a transition model via Maximum Likelihood Estimation (MLE) followed by planning inside the learned model is perhaps the most standard and simplest Model-based Reinforcement Learning (RL) framework. In this work, we show that such a simple Model-based RL scheme, when equipped with optimistic and pessimistic planning procedures, achieves strong regret and sample complexity bounds in online and offline RL settings. Particularly, we demonstrate that under the conditions where the trajectory-wise reward is normalized between zero and one and the transition is time-homogenous, it achieves nearly horizon-free and second-order bounds.

Stochastic Variance Reduced Gradient (SVRG), introduced by Johnson & Zhang (2013), is a theoretically compelling optimization method. However, as Defazio & Bottou (2019) highlight, its effectiveness in deep learning is yet to be proven. In this work, we demonstrate the potential of SVRG in optimizing real-world neural networks. Our empirical analysis finds that, for deeper neural networks, the strength of the variance reduction term in SVRG should be smaller and decrease as training progresses. Inspired by this, we introduce a multiplicative coefficient $\alpha$ to control the strength and adjust it through a linear decay schedule. We name our method $\alpha$-SVRG. Our results show $\alpha$-SVRG better optimizes models, consistently reducing training loss compared to the baseline and standard SVRG across various model architectures and multiple image classification datasets. We hope our findings encourage further exploration into variance reduction techniques in deep learning. Code is available at github.com/davidyyd/alpha-SVRG.

Dexterous hands exhibit significant potential for complex real-world grasping tasks. While recent studies have primarily focused on learning policies for specific robotic hands, the development of a universal policy that controls diverse dexterous hands remains largely unexplored. In this work, we study the learning of cross-embodiment dexterous grasping policies using reinforcement learning (RL). Inspired by the capability of human hands to control various dexterous hands through teleoperation, we propose a universal action space based on the human hand's eigengrasps. The policy outputs eigengrasp actions that are then converted into specific joint actions for each robot hand through a retargeting mapping. We simplify the robot hand's proprioception to include only the positions of fingertips and the palm, offering a unified observation space across different robot hands. Our approach demonstrates an 80\% success rate in grasping objects from the YCB dataset across four distinct embodiments using a single vision-based policy. Additionally, our policy exhibits zero-shot generalization to two previously unseen embodiments and significant improvement in efficient finetuning. For further details and videos, visit our project page (https://sites.google.com/view/crossdex).

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is frequently limited by the substantial computational resources required to construct the Kohn-Sham Hamiltonian. In response to these limitations, current research has employed deep-learning models to efficiently predict molecular and solid Hamiltonians, with roto-translational symmetries encoded in their neural networks. However, the scalability of prior models may be problematic when applied to large molecules, resulting in non-physical predictions of ground-state properties. In this study, we generate a substantially larger training set (PubChemQH) than used previously and use it to create a scalable model for DFT calculations with physical accuracy. For our model, we introduce a loss function derived from physical principles, which we call Wavefunction Alignment Loss (WALoss). WALoss involves performing a basis change on the predicted Hamiltonian to align it with the observed one; thus, the resulting differences can serve as a surrogate for orbital energy differences, allowing models to make better predictions for molecular orbitals and total energies than previously possible. WALoss also substantially accelerates self-consistent-field (SCF) DFT calculations. Here, we show it achieves a reduction in total energy prediction error by a factor of 1347 and an SCF calculation speed-up by a factor of 18\%. These substantial improvements set new benchmarks for achieving accurate and applicable predictions in larger molecular systems.