ICLR 2025 Papers

While continuous diffusion models excel in modeling continuous distributions, their application to categorical data has been less effective. Recent work has shown that ratio-matching through *score-entropy* within a continuous-time discrete Markov chain (CTMC) framework serves as a competitive alternative to autoregressive models in language modeling. To enhance this framework, we first introduce three new theorems concerning the KL divergence between the data and learned distribution. Our results serve as the discrete counterpart to those established for continuous diffusion models and allow us to derive an improved upper bound of the perplexity. Second, we empirically show that ratio-matching performed by minimizing the *denoising cross-entropy* between the clean and corrupted data enables models to outperform those utilizing score-entropy with up to 10\% lower perplexity/generative-perplexity, and 15\% faster training steps. To further support our findings, we introduce and evaluate a novel CTMC transition-rate matrix that allows prediction refinement, and derive the analytic expression for its matrix exponential which facilitates the computation of conditional ratios thus enabling efficient training and generation.

Reward models are critical for aligning models to follow instructions, and are typically trained following one of two popular paradigms: Bradley-Terry style or Regression style. However, there is a lack of evidence that either approach is better than the other, when adequately matched for data. This is primarily because these approaches require data collected in different (but incompatible) formats, meaning that adequately matched data is not available in existing public datasets. To tackle this problem, we release preference annotations (designed for Bradley-Terry training) to complement existing ratings (designed for Regression style training) in the HelpSteer2 dataset. To improve data interpretability, preference annotations are accompanied with human-written justifications. Using this data, we conduct the first head-to-head comparison of Bradley-Terry and Regression models when adequately matched for data. Based on insights derived from such a comparison, we propose a novel approach to combine Bradley-Terry and Regression reward modeling. A Llama-3.1-70B-Instruct model tuned with this approach scores 94.1 on RewardBench, emerging top of more than 140 reward models as of 1 Oct 2024. This reward model can then be used with REINFORCE algorithm (RLHF) to align an Instruct model to reach 85.0 on Arena Hard, which is No. 1 as of 1 Oct 2024. We open-source this dataset (CC-BY-4.0 license) at https://huggingface.co/datasets/nvidia/HelpSteer2#preferences-new---1-oct-2024 and openly release the trained Reward and Instruct models at https://huggingface.co/nvidia/Llama-3.1-Nemotron-70B-Reward and https://huggingface.co/nvidia/Llama-3.1-Nemotron-70B-Instruct .

Multi-modal Large Language Models (MLLMs) have recently showcased superior proficiency in general visual scenarios. However, we identify their mathematical capabilities remain under-explored with three areas to be improved: visual encoding of math diagrams, diagram-language alignment, and chain-of-thought (CoT) reasoning. This draws forth an urgent demand for an effective training paradigm and a large-scale, comprehensive dataset with detailed CoT rationales, which is challenging to collect and costly to annotate manually. To tackle this issue, we propose MAVIS, a MAthematical VISual instruction tuning pipeline for MLLMs, featuring an automatic data engine to efficiently create mathematical visual datasets. We design the data generation process to be entirely independent of human intervention or GPT API usage, while ensuring the diagram-caption correspondence, question-answer correctness, and CoT reasoning quality. With this approach, we curate two datasets, MAVIS-Caption (558K diagram-caption pairs) and MAVIS-Instruct (834K visual math problems with CoT rationales), and propose four progressive stages for training MLLMs from scratch. First, we utilize MAVIS-Caption to fine-tune a math-specific vision encoder (CLIP-Math) through contrastive learning, tailored for improved diagram visual encoding. Second, we also leverage MAVIS-Caption to align the CLIP-Math with a large language model (LLM) by a projection layer, enhancing vision-language alignment in mathematical domains. Third, we adopt MAVIS-Instruct to perform the instruction tuning for robust problem-solving skills, and term the resulting model as MAVIS-7B. Fourth, we apply Direct Preference Optimization (DPO) to enhance the CoT capabilities of our model, further refining its step-wise reasoning performance. On various mathematical benchmarks, our MAVIS-7B achieves leading results among open-source MLLMs, e.g., surpassing other 7B models by +9.3% and the second-best LLaVA-NeXT (110B) by +6.9%, demonstrating the effectiveness of our method.

Low-light image enhancement poses a significant challenge due to the limited information captured by image sensors in low-light environments. Despite recent improvements in deep learning models, the lack of paired training datasets remains a significant obstacle. Therefore, unsupervised methods have emerged as a promising solution. In this work, we focus on the strength of curve-adjustment-based approaches to tackle unsupervised methods. The majority of existing unsupervised curve-adjustment approaches iteratively estimate higher order curve parameters to enhance the exposure of images while efficiently preserving the details of the images. However, the convergence of the enhancement procedure cannot be guaranteed, leading to sensitivity to the number of iterations and limited performance. To address this problem, we consider the iterative curve-adjustment update process as a dynamic system and formulate it as a Neural Ordinary Differential Equations (NODE) for the first time, and this allows us to learn a continuous dynamics of the latent image. The strategy of utilizing NODE to leverage continuous dynamics in iterative methods enhances unsupervised learning and aids in achieving better convergence compared to discrete-space approaches. Consequently, we achieve state-of-the-art performance in unsupervised low-light image enhancement across various benchmark datasets.

Recent advances in reinforcement learning (RL) have predominantly leveraged neural network policies for decision-making, yet these models often lack interpretability, posing challenges for stakeholder comprehension and trust. Concept bottleneck models offer an interpretable alternative by integrating human-understandable concepts into policies. However, prior work assumes that concept annotations are readily available during training. For RL, this requirement poses a significant limitation: it necessitates continuous real-time concept annotation, which either places an impractical burden on human annotators or incurs substantial costs in API queries and inference time when employing automated labeling methods. To overcome this limitation, we introduce a novel training scheme that enables RL agents to efficiently learn a concept-based policy by only querying annotators to label a small set of data. Our algorithm, LICORICE, involves three main contributions: interleaving concept learning and RL training, using an ensemble to actively select informative data points for labeling, and decorrelating the concept data. We show how LICORICE reduces human labeling efforts to 500 or fewer concept labels in three environments, and 5000 or fewer in two more complex environments, all at no cost to performance. We also explore the use of VLMs as automated concept annotators, finding them effective in some cases but imperfect in others. Our work significantly reduces the annotation burden for interpretable RL, making it more practical for real-world applications that necessitate transparency. Our code is released.

Brain-inspired Spiking Neural Networks (SNNs) leverage sparse spikes to encode information and operate in an asynchronous event-driven manner, offering a highly energy-efficient paradigm for machine intelligence. However, the current SNN community focuses primarily on performance improvement by developing large-scale models, which limits the applicability of SNNs in resource-limited edge devices. In this paper, we propose a hardware-friendly and lightweight SNN, aimed at effectively deploying high-performance SNN in resource-limited scenarios. Specifically, we first develop a baseline model that integrates uniform quantization and structured pruning, called QP-SNN baseline. While this baseline significantly reduces storage demands and computational costs, it suffers from performance decline. To address this, we conduct an in-depth analysis of the challenges in quantization and pruning that lead to performance degradation and propose solutions to enhance the baseline's performance. For weight quantization, we propose a weight rescaling strategy that utilizes bit width more effectively to enhance the model's representation capability. For structured pruning, we propose a novel pruning criterion using the singular value of spatiotemporal spike activities to enable more accurate removal of redundant kernels. Extensive experiments demonstrate that integrating two proposed methods into the baseline allows QP-SNN to achieve state-of-the-art performance and efficiency, underscoring its potential for enhancing SNN deployment in edge intelligence computing.

We consider the problem of predicting gene expressions from DNA sequences. A key challenge of this task is to find the regulatory elements that control gene expressions. Here, we introduce Seq2Exp, a Sequence to Expression network explicitly designed to discover and extract regulatory elements that drive target gene expression, enhancing the accuracy of the gene expression prediction. Our approach captures the causal relationship between epigenomic signals, DNA sequences and their associated regulatory elements. Specifically, we propose to decompose the epigenomic signals and the DNA sequence conditioned on the causal active regulatory elements, and apply an information bottleneck with the Beta distribution to combine their effects while filtering out non-causal components. Our experiments demonstrate that Seq2Exp outperforms existing baselines in gene expression prediction tasks and discovers influential regions compared to commonly used statistical methods for peak detection such as MACS3. The source code is released as part of the AIRS library (https://github.com/divelab/AIRS/).

Decision-making agents based on pre-trained Large Language Models (LLMs) are increasingly being deployed across various domains of human activity. While their applications are currently rather specialized, several research efforts are underway to develop more generalist agents. As LLM-based systems become more agentic, their influence on human activity will grow and their transparency will decrease. Consequently, developing effective methods for aligning them to human values is vital. The prevailing practice in alignment often relies on human preference data (e.g., in RLHF or DPO), in which values are implicit, opaque and are essentially deduced from relative preferences over different model outputs. In this work, instead of relying on human feedback, we introduce the design of reward functions that explicitly and transparently encode core human values for Reinforcement Learning-based fine-tuning of foundation agent models. Specifically, we use intrinsic rewards for the moral alignment of LLM agents. We evaluate our approach using the traditional philosophical frameworks of Deontological Ethics and Utilitarianism, quantifying moral rewards for agents in terms of actions and consequences on the Iterated Prisoner's Dilemma (IPD) environment. We also show how moral fine-tuning can be deployed to enable an agent to unlearn a previously developed selfish strategy. Finally, we find that certain moral strategies learned on the IPD game generalize to several other matrix game environments. In summary, we demonstrate that fine-tuning with intrinsic rewards is a promising general solution for aligning LLM agents to human values, and it might represent a more transparent and cost-effective alternative to currently predominant alignment techniques.

In-context learning (ICL), the remarkable ability to solve a task from only input exemplars, is often assumed to be a unique hallmark of Transformer models. By examining commonly employed synthetic ICL tasks, we demonstrate that multi-layer perceptrons (MLPs) can also learn in-context. Moreover, MLPs, and the closely related MLP-Mixer models, learn in-context comparably with Transformers under the same compute budget in this setting. We further show that MLPs outperform Transformers on a series of classical tasks from psychology designed to test relational reasoning, which are closely related to in-context classification. These results underscore a need for studying in-context learning beyond attention-based architectures, while also challenging prior arguments against MLPs' ability to solve relational tasks. Altogether, our results highlight the unexpected competence of MLPs in a synthetic setting, and support the growing interest in all-MLP alternatives to Transformer architectures. It remains unclear how MLPs perform against Transformers at scale on real-world tasks, and where a performance gap may originate. We encourage further exploration of these architectures in more complex settings to better understand the potential comparative advantage of attention-based schemes.

Diffusion Transformer, the backbone of Sora for video generation, successfully scales the capacity of diffusion models, pioneering new avenues for high-fidelity sequential data generation. Unlike static data such as images, sequential data consists of consecutive data frames indexed by time, exhibiting rich spatial and temporal dependencies. These dependencies represent the underlying dynamic model and are critical to validate the generated data. In this paper, we make the first theoretical step towards bridging diffusion transformers for capturing spatial-temporal dependencies. Specifically, we establish score approximation and distribution estimation guarantees of diffusion transformers for learning Gaussian process data with covariance functions of various decay patterns. We highlight how the spatial-temporal dependencies are captured and affect learning efficiency. Our study proposes a novel transformer approximation theory, where the transformer acts to unroll an algorithm. We support our theoretical results by numerical experiments, providing strong evidence that spatial-temporal dependencies are captured within attention layers, aligning with our approximation theory.

The increasing demand for controllable outputs in text-to-image generation has spurred advancements in multi-instance generation (MIG), allowing users to define both instance layouts and attributes. However, unlike image-conditional generation methods such as ControlNet, MIG techniques have not been widely adopted in state-of-the-art models like SD2 and SDXL, primarily due to the challenge of building robust renderers that simultaneously handle instance positioning and attribute rendering. In this paper, we introduce Depth-Driven Decoupled Image Synthesis (3DIS), a novel framework that decouples the MIG process into two stages: (i) generating a coarse scene depth map for accurate instance positioning and scene composition, and (ii) rendering fine-grained attributes using pre-trained ControlNet on any foundational model, without additional training. Our 3DIS framework integrates a custom adapter into LDM3D for precise depth-based layouts and employs a finetuning-free method for enhanced instance-level attribute rendering. Extensive experiments on COCO-Position and COCO-MIG benchmarks demonstrate that 3DIS significantly outperforms existing methods in both layout precision and attribute rendering. Notably, 3DIS offers seamless compatibility with diverse foundational models, providing a robust, adaptable solution for advanced multi-instance generation. The code is available at: https://github.com/limuloo/3DIS.

With the recent development and advancement of Transformer and MLP architectures, significant strides have been made in time series analysis. Conversely, the performance of Convolutional Neural Networks (CNNs) in time series analysis has fallen short of expectations, diminishing their potential for future applications. Our research aims to enhance the representational capacity of Convolutional Neural Networks (CNNs) in time series analysis by introducing novel perspectives and design innovations. To be specific, We introduce a novel time series reshaping technique that considers the inter-patch, intra-patch, and cross-variable dimensions. Consequently, we propose TVNet, a dynamic convolutional network leveraging a 3D perspective to employ time series analysis. TVNet retains the computational efficiency of CNNs and achieves state-of-the-art results in five key time series analysis tasks, offering a superior balance of efficiency and performance over the state-of-the-art Transformer-based and MLP-based models. Additionally, our findings suggest that TVNet exhibits enhanced transferability and robustness. Therefore, it provides a new perspective for applying CNN in advanced time series analysis tasks.

$k$-Nearest Neighbor search on dense vector embeddings ($k$-NN retrieval) from pre-trained embedding models is the predominant retrieval method for text and images, as well as Retrieval-Augmented Generation (RAG) pipelines. In practice, application developers often fine-tune the embeddings to improve their accuracy on the dataset and query workload in hand. Existing approaches either fine-tune the pre-trained model itself or, more efficiently, but at the cost of accuracy, train adaptor models to transform the output of the pre-trained model. We present NUDGE, a family of novel *non-parametric* embedding fine-tuning approaches that are significantly more accurate and efficient than both sets of existing approaches. NUDGE directly modifies the embeddings of data records to maximize the accuracy of $k$-NN retrieval. We present a thorough theoretical and experimental study of NUDGE's non-parametric approach. We show that even though the underlying problem is NP-Hard, constrained variations can be solved efficiently. These constraints additionally ensure that the changes to the embeddings are modest, avoiding large distortions to the semantics learned during pre-training. In experiments across five pre-trained models and nine standard text and image retrieval datasets, *NUDGE runs in minutes and often improves NDCG@10 by more than 10\% over existing fine-tuning methods. On average, NUDGE provides 3.3$\times$ and 4.3$\times$ higher increase in accuracy and runs 200$\times$ and 3$\times$ faster, respectively, over fine-tuning the pre-trained model and training adaptors.*

Controlling high-dimensional nonlinear systems, such as those found in biological and robotic applications, is challenging due to large state and action spaces. While deep reinforcement learning has achieved a number of successes in these domains, it is computationally intensive and time consuming, and therefore not suitable for solving large collections of tasks that require significant manual tuning. In this work, we introduce Model Predictive Control with Morphology-aware Proportional Control (MPC$^2$), a hierarchical model-based learning algorithm for zero-shot and near-real-time control of high-dimensional complex dynamical systems. MPC$^2$ uses a sampling-based model predictive controller for target posture planning, and enables robust control for high-dimensional tasks by incorporating a morphology-aware proportional controller for actuator coordination. The algorithm enables motion control of a high-dimensional human musculoskeletal model in a variety of motion tasks, such as standing, walking on different terrains, and imitating sports activities. The reward function of MPC$^2$ can be tuned via black-box optimization, drastically reducing the need for human-intensive reward engineering.

Efficiently computing approximate equilibrium strategies in large Imperfect Information Extensive-Form Games (IIEFGs) poses significant challenges due to the game tree's exponential growth. While pruning and abstraction techniques are essential for complexity reduction, existing methods face two key limitations: (i) Seamless integration of pruning with Counterfactual Regret Minimization (CFR) is nontrivial, and (ii) Pruning and abstraction approaches incur prohibitive computational costs, hindering real-world deployment. We propose Expected-Value Pruning and Abstraction (EVPA), a novel online framework that addresses these challenges through three synergistic components: (i) Expected value estimation using approximate Nash equilibrium strategies to quantify information set utilities, (ii) Minimax pruning before CFR to eliminate a large number of sub-optimal actions permanently, and (iii) Dynamic online information abstraction merging information sets based on their current and future expected values in subgames. Experiments on Heads-up No-Limit Texas Hold'em (HUNL) show EVPA outperforms DeepStack's replication and Slumbot with significant win-rate margins in multiple settings. Remarkably, EVPA requires only $1$\%-$2$\% of the solving time to reach an approximate Nash equilibrium compared to DeepStack's replication.

Sampling algorithms play an important role in controlling the quality and runtime of diffusion model inference. In recent years, a number of works (Chen et al., 2023c;b; Benton et al., 2023; Lee et al., 2022) have analyzed algorithms for diffusion sampling with provable guarantees; these works show that for essentially any data distribution, one can approximately sample in polynomial time given a sufficiently accurate estimate of its score functions at different noise levels. In this work, we propose a new scheme inspired by Shen and Lee's randomized midpoint method for log-concave sampling (Shen & Lee, 2019). We prove that this approach achieves the best known dimension dependence for sampling from arbitrary smooth distributions in total variation distance ($\widetilde O(d^{5/12})$ compared to $\widetilde O(\sqrt{d})$ from prior work). We also show that our algorithm can be parallelized to run in only $\widetilde O(\log^2 d)$ parallel rounds, constituting the first provable guarantees for parallel sampling with diffusion models. As a byproduct of our methods, for the well-studied problem of log-concave sampling in total variation distance, we give an algorithm and simple analysis achieving dimension dependence $\widetilde O(d^{5/12})$ compared to $\widetilde O(\sqrt{d})$ from prior work.

Multi-agent reinforcement learning has demonstrated significant potential in addressing complex cooperative tasks across various real-world applications. However, existing MARL approaches often rely on the restrictive assumption that the number of entities (e.g., agents, obstacles) remains constant between training and inference. This overlooks scenarios where entities are dynamically removed or $\textit{added}$ $\textit{during}$ the inference trajectory—a common occurrence in real-world environments like search and rescue missions and dynamic combat situations. In this paper, we tackle the challenge of intra-trajectory dynamic entity composition under zero-shot out-of-domain (OOD) generalization, where such dynamic changes cannot be anticipated beforehand. Our empirical studies reveal that existing MARL methods suffer $\textit{significant}$ performance degradation and increased uncertainty in these scenarios. In response, we propose FlickerFusion, a novel OOD generalization method that acts as a $\textit{universally}$ applicable augmentation technique for MARL backbone methods. FlickerFusion stochastically drops out parts of the observation space, emulating being in-domain when inferenced OOD. The results show that FlickerFusion not only achieves superior inference rewards but also $\textit{uniquely}$ reduces uncertainty vis-à-vis the backbone, compared to existing methods. Benchmarks, implementations, and model weights are organized and open-sourced at $\texttt{\href{flickerfusion305.github.io}{\textbf{flickerfusion305.github.io}}}$, accompanied by ample demo video renderings.

Large Language Models (LLM) are increasingly trained on data generated by other LLMs, either because generated text and images become part of the pre-training corpus, or because synthetized data is used as a replacement for expensive human-annotation. This raises concerns about *model collapse*, a drop in model performance when their training sets include generated data. Considering that it is easier for both humans and machines to tell between good and bad examples than to generate high-quality samples, we investigate the use of verification on synthesized data to prevent model collapse. We provide a theoretical characterization using Gaussian mixtures, linear classifiers, and linear verifiers to derive conditions with measurable proxies to assess whether the verifier can effectively select synthesized data that leads to optimal performance. We experiment with two practical tasks -- computing matrix eigenvalues with transformers and news summarization with LLMs -- which both exhibit model collapse when trained on generated data, and show that verifiers, even imperfect ones, can indeed be harnessed to prevent model collapse and that our proposed proxy measure strongly correlates with performance.

Language-based object detection (LOD) aims to align visual objects with language expressions. A large amount of paired data is utilized to improve LOD model generalizations. During the training process, recent studies leverage vision-language models (VLMs) to automatically generate human-like expressions for visual objects, facilitating training data scaling up. In this process, we observe that VLM hallucinations bring inaccurate object descriptions (e.g., object name, color, and shape) to deteriorate VL alignment quality. To reduce VLM hallucinations, we propose an agentic workflow controlled by an LLM to re-align language to visual objects via adaptively adjusting image and text prompts. We name this workflow Real-LOD, which includes planning, tool use, and reflection steps. Given an image with detected objects and VLM raw language expressions, Real-LOD reasons its state automatically and arranges action based on our neural symbolic designs (i.e., planning). The action will adaptively adjust the image and text prompts and send them to VLMs for object re-description (i.e., tool use). Then, we use another LLM to analyze these refined expressions for feedback (i.e., reflection). These steps are conducted in a cyclic form to gradually improve language descriptions for re-aligning to visual objects. We construct a dataset that contains a tiny amount of 0.18M images with re-aligned language expression and train a prevalent LOD model to surpass existing LOD methods by around 50% on the standard benchmarks. Our Real-LOD workflow, with automatic VL refinement, reveals a potential to preserve data quality along with scaling up data quantity, which further improves LOD performance from a data-alignment perspective.