OpenRaiser/Intern-Atlas huggingface dataset:
Diffusion Transformer Captures Spatial-Temporal Dependencies: A Theory for Gaussian Process Data
Venue: Conference ICLR 2025
Year: 2025

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.
Edge Prompt Tuning for Graph Neural Networks
Venue: Conference ICLR 2025
Year: 2025

Pre-training powerful Graph Neural Networks (GNNs) with unlabeled graph data in a self-supervised manner has emerged as a prominent technique in recent years. However, inevitable objective gaps often exist between pre-training and downstream tasks. To bridge this gap, graph prompt tuning techniques design and learn graph prompts by manipulating input graphs or reframing downstream tasks as pre-training tasks without fine-tuning the pre-trained GNN models. While recent graph prompt tuning methods have proven effective in adapting pre-trained GNN models for downstream tasks, they overlook the crucial role of edges in graph prompt design, which can significantly affect the quality of graph representations for downstream tasks. In this study, we propose EdgePrompt, a simple yet effective graph prompt tuning method from the perspective of edges. Unlike previous studies that design prompt vectors on node features, EdgePrompt manipulates input graphs by learning additional prompt vectors for edges and incorporates the edge prompts through message passing in the pre-trained GNN models to better embed graph structural information for downstream tasks. Our method is compatible with prevalent GNN architectures pre-trained under various pre-training strategies and is universal for different downstream tasks. We provide comprehensive theoretical analyses of our method regarding its capability of handling node classification and graph classification as downstream tasks. Extensive experiments on ten graph datasets under four pre-training strategies demonstrate the superiority of our proposed method against six baselines. Our code is available at https://github.com/xbfu/EdgePrompt.
3DTrajMaster: Mastering 3D Trajectory for Multi-Entity Motion in Video Generation
Venue: Conference ICLR 2025
Year: 2025

This paper aims to manipulate multi-entity 3D motions in video generation. Previous methods on controllable video generation primarily leverage 2D control signals to manipulate object motions and have achieved remarkable synthesis results. However, 2D control signals are inherently limited in expressing the 3D nature of object motions. To overcome this problem, we introduce 3DTrajMaster, a robust controller that regulates multi-entity dynamics in 3D space, given user-desired 6DoF pose (location and rotation) sequences of entities. At the core of our approach is a plug-and-play 3D-motion grounded object injector that fuses multiple input entities with their respective 3D trajectories through a gated self-attention mechanism. In addition, we exploit an injector architecture to preserve the video diffusion prior, which is crucial for generalization ability. To mitigate video quality degradation, we introduce a domain adaptor during training and employ an annealed sampling strategy during inference. To address the lack of suitable training data, we construct a 360-Motion Dataset, which first correlates collected 3D human and animal assets with GPT-generated trajectory and then captures their motion with 12 evenly-surround cameras on diverse 3D UE platforms. Extensive experiments show that 3DTrajMaster sets a new state-of-the-art in both accuracy and generalization for controlling multi-entity 3D motions. Project page: http://fuxiao0719.github.io/projects/3dtrajmaster
Learning-Augmented Search Data Structures
Venue: Conference ICLR 2025
Year: 2025

We study the integration of machine learning advice to improve upon traditional data structure designed for efficient search queries. Although there has been recent effort in improving the performance of binary search trees using machine learning advice, e.g., Lin et. al. (ICML 2022), the resulting constructions nevertheless suffer from inherent weaknesses of binary search trees, such as complexity of maintaining balance across multiple updates and the inability to handle partially-ordered or high-dimensional datasets. For these reasons, we focus on skip lists and KD trees in this work. Given access to a possibly erroneous oracle that outputs estimated fractional frequencies for search queries on a set of items, we construct skip lists and KD trees that provably provides the optimal expected search time, within nearly a factor of two. In fact, our learning-augmented skip lists and KD trees are still optimal up to a constant factor, even if the oracle is only accurate within a constant factor. We also demonstrate robustness by showing that our data structures achieves an expected search time that is within a constant factor of an oblivious skip list/KD tree construction even when the predictions are arbitrarily incorrect. Finally, we empirically show that our learning-augmented search data structures outperforms their corresponding traditional analogs on both synthetic and real-world datasets.
A Theoretical Perspective: How to Prevent Model Collapse in Self-consuming Training Loops
Venue: Conference ICLR 2025
Year: 2025

High-quality data is essential for training large generative models, yet the vast reservoir of real data available online has become nearly depleted. Consequently, models increasingly generate their own data for further training, forming Self-consuming Training Loops (STLs). However, the empirical results have been strikingly inconsistent: some models degrade or even collapse, while others successfully avoid these failures, leaving a significant gap in theoretical understanding to explain this discrepancy. This paper introduces the intriguing notion of recursive stability and presents the first theoretical generalization analysis, revealing how both model architecture and the proportion between real and synthetic data influence the success of STLs. We further extend this analysis to transformers in in-context learning, showing that even a constant-sized proportion of real data ensures convergence, while also providing insights into optimal synthetic data sizing.
TLDR: Token-Level Detective Reward Model for Large Vision Language Models
Venue: Conference ICLR 2025
Year: 2025

Although reward models have been successful in improving multimodal large language models, the reward models themselves remain brutal and contain minimal information. Notably, existing reward models only mimic human annotations by assigning only one binary feedback to any text, no matter how long the text is. In the realm of multimodal language models, where models are required to process both images and texts, a naive reward model may learn implicit biases toward texts and become less grounded in images. In this paper, we propose a $\textbf{T}$oken-$\textbf{L}$evel $\textbf{D}$etective $\textbf{R}$eward Model ($\textbf{TLDR}$) to provide fine-grained annotations to each text token. We first introduce a perturbation-based method to generate synthetic hard negatives and their token-level labels to train TLDR models. Then we show the rich usefulness of TLDR models both in assisting off-the-shelf models to self-correct their generations, and in serving as a hallucination evaluation tool. We show that TLDR automatically trains a token-level likelihood optimization, and can improve the base model's performance significantly. Finally, we show that TLDR models can significantly speed up human annotation by 3 times to acquire a broader range of high-quality vision language data.
Graph Neural Networks for Edge Signals: Orientation Equivariance and Invariance
Venue: Conference ICLR 2025
Year: 2025

Many applications in traffic, civil engineering, or electrical engineering revolve around edge-level signals. Such signals can be categorized as inherently directed, for example, the water flow in a pipe network, and undirected, like the diameter of a pipe. Topological methods model edge signals with inherent direction by representing them relative to a so-called orientation assigned to each edge. These approaches can neither model undirected edge signals nor distinguish if an edge itself is directed or undirected. We address these shortcomings by (i) revising the notion of orientation equivariance to enable edge direction-aware topological models, (ii) proposing orientation invariance as an additional requirement to describe signals without inherent direction, and (iii) developing EIGN, an architecture composed of novel direction-aware edge-level graph shift operators, that provably fulfills the aforementioned desiderata. It is the first general-purpose topological GNN for edge-level signals that can model directed and undirected signals while distinguishing between directed and undirected edges. A comprehensive evaluation shows that EIGN outperforms prior work in edge-level tasks, for example, improving in RMSE on flow simulation tasks by up to 23.5%.
CHiP: Cross-modal Hierarchical Direct Preference Optimization for Multimodal LLMs
Venue: Conference ICLR 2025
Year: 2025

Multimodal Large Language Models (MLLMs) still struggle with hallucinations despite their impressive capabilities. Recent studies have attempted to mitigate this by applying Direct Preference Optimization (DPO) to multimodal scenarios using preference pairs from text-based responses. However, our analysis of representation distributions reveals that multimodal DPO struggles to align image and text representations and to distinguish between hallucinated and non-hallucinated descriptions. To address these challenges, in this work, we propose a Cross-modal Hierarchical Direct Preference Optimization (CHiP) to address these limitations. We introduce a visual preference optimization module within the DPO framework, enabling MLLMs to learn from both textual and visual preferences simultaneously. Furthermore, we propose a hierarchical textual preference optimization module that allows the model to capture preferences at multiple granular levels, including response, segment, and token levels. We evaluate CHiP through both quantitative and qualitative analyses, with results across multiple benchmarks demonstrating its effectiveness in reducing hallucinations. On the Object HalBench dataset, CHiP outperforms DPO in hallucination reduction, achieving improvements of 52.7% and 55.5% relative points based on the base model Muffin and LLaVA models, respectively. We make all our datasets and code publicly available: https://github.com/LVUGAI/CHiP.
Towards General-Purpose Model-Free Reinforcement Learning
Venue: Conference ICLR 2025
Year: 2025

Reinforcement learning (RL) promises a framework for near-universal problem-solving. In practice however, RL algorithms are often tailored to specific benchmarks, relying on carefully tuned hyperparameters and algorithmic choices. Recently, powerful model-based RL methods have shown impressive general results across benchmarks but come at the cost of increased complexity and slow run times, limiting their broader applicability. In this paper, we attempt to find a unifying model-free deep RL algorithm that can address a diverse class of domains and problem settings. To achieve this, we leverage model-based representations that approximately linearize the value function, taking advantage of the denser task objectives used by model-based RL while avoiding the costs associated with planning or simulated trajectories. We evaluate our algorithm, MR.Q, on a variety of common RL benchmarks with a single set of hyperparameters and show a competitive performance against domain-specific and general baselines, providing a concrete step towards building general-purpose model-free deep RL algorithms.
Efficient Exploration and Discriminative World Model Learning with an Object-Centric Abstraction
Venue: Conference ICLR 2025
Year: 2025

In the face of difficult exploration problems in reinforcement learning, we study whether giving an agent an object-centric mapping (describing a set of items and their attributes) allow for more efficient learning. We found this problem is best solved hierarchically by modelling items at a higher level of state abstraction to pixels, and attribute change at a higher level of temporal abstraction to primitive actions. This abstraction simplifies the transition dynamic by making specific future states easier to predict. We make use of this to propose a fully model-based algorithm that learns a discriminative world model, plans to explore efficiently with only a count-based intrinsic reward, and can subsequently plan to reach any discovered (abstract) states. We demonstrate the model's ability to (i) efficiently solve single tasks, (ii) transfer zero-shot and few-shot across item types and environments, and (iii) plan across long horizons. Across a suite of 2D crafting and MiniHack environments, we empirically show our model significantly out-performs state-of-the-art low-level methods (without abstraction), as well as performant model-free and model-based methods using the same abstraction. Finally, we show how to learn low level object-perturbing policies via reinforcement learning, and the object mapping itself by supervised learning.
Large (Vision) Language Models are Unsupervised In-Context Learners
Venue: Conference ICLR 2025
Year: 2025

Recent advances in large language and vision-language models have enabled zero-shot inference, allowing models to solve new tasks without task-specific training. Various adaptation techniques such as prompt engineering, In-Context Learning (ICL), and supervised fine-tuning can further enhance the model's performance on a downstream task, but they require substantial manual effort to construct effective prompts or labeled examples. In this work, we introduce a joint inference framework for fully unsupervised adaptation, eliminating the need for manual prompt engineering and labeled examples. Unlike zero-shot inference, which makes independent predictions, the joint inference makes predictions simultaneously for all inputs in a given task. Since direct joint inference involves computationally expensive optimization, we develop efficient approximation techniques, leading to two unsupervised adaptation methods: unsupervised fine-tuning and unsupervised ICL. We demonstrate the effectiveness of our methods across diverse tasks and models, including language-only Llama-3.1 on natural language processing tasks, reasoning-oriented Qwen2.5-Math on grade school math problems, vision-language OpenFlamingo on vision tasks, and the API-only access GPT-4o model on massive multi-discipline tasks. Our experiments demonstrate substantial improvements over the standard zero-shot approach, including 39% absolute improvement on the challenging GSM8K math reasoning dataset. Remarkably, despite being fully unsupervised, our framework often performs on par with supervised approaches that rely on ground truth labels.
Homomorphism Expressivity of Spectral Invariant Graph Neural Networks
Venue: Conference ICLR 2025
Year: 2025

Graph spectra are an important class of structural features on graphs that have shown promising results in enhancing Graph Neural Networks (GNNs). Despite their widespread practical use, the theoretical understanding of the power of spectral invariants -- particularly their contribution to GNNs -- remains incomplete. In this paper, we address this fundamental question through the lens of homomorphism expressivity, providing a comprehensive and quantitative analysis of the expressive power of spectral invariants. Specifically, we prove that spectral invariant GNNs can homomorphism-count exactly a class of specific tree-like graphs which we refer to as parallel trees. We highlight the significance of this result in various contexts, including establishing a quantitative expressiveness hierarchy across different architectural variants, offering insights into the impact of GNN depth, and understanding the subgraph counting capabilities of spectral invariant GNNs. In particular, our results significantly extend Arvind et al. (2024) and settle their open questions. Finally, we generalize our analysis to higher-order GNNs and answer an open question raised by Zhang et al. (2024).
How to Probe: Simple Yet Effective Techniques for Improving Post-hoc Explanations
Venue: Conference ICLR 2025
Year: 2025

Post-hoc importance attribution methods are a popular tool for "explaining" Deep Neural Networks (DNNs) and are inherently based on the assumption that the explanations can be applied independently of how the models were trained. Contrarily, in this work we bring forward empirical evidence that challenges this very notion. Surprisingly, we discover a strong dependency on and demonstrate that the training details of a pre-trained model's classification layer (less than 10 percent of model parameters) play a crucial role, much more than the pre-training scheme itself. This is of high practical relevance: (1) as techniques for pre-training models are becoming increasingly diverse, understanding the interplay between these techniques and attribution methods is critical; (2) it sheds light on an important yet overlooked assumption of post-hoc attribution methods which can drastically impact model explanations and how they are interpreted eventually. With this finding we also present simple yet effective adjustments to the classification layers, that can significantly enhance the quality of model explanations. We validate our findings across several visual pre-training frameworks (fully-supervised, self-supervised, contrastive vision-language training) and analyse how they impact explanations for a wide range of attribution methods on a diverse set of evaluation metrics.
Simplifying Deep Temporal Difference Learning
Venue: Conference ICLR 2025
Year: 2025

Q-learning played a foundational role in the field reinforcement learning (RL). However, TD algorithms with off-policy data, such as Q-learning, or nonlinear function approximation like deep neural networks require several additional tricks to stabilise training, primarily a large replay buffer and target networks. Unfortunately, the delayed updating of frozen network parameters in the target network harms the sample efficiency and, similarly, the large replay buffer introduces memory and implementation overheads. In this paper, we investigate whether it is possible to accelerate and simplify off-policy TD training while maintaining its stability. Our key theoretical result demonstrates for the first time that regularisation techniques such as LayerNorm can yield provably convergent TD algorithms without the need for a target network or replay buffer, even with off-policy data. Empirically, we find that online, parallelised sampling enabled by vectorised environments stabilises training without the need for a large replay buffer. Motivated by these findings, we propose PQN, our simplified deep online Q-Learning algorithm. Surprisingly, this simple algorithm is competitive with more complex methods like: Rainbow in Atari, PPO-RNN in Craftax, QMix in Smax, and can be up to 50x faster than traditional DQN without sacrificing sample efficiency. In an era where PPO has become the go-to RL algorithm, PQN reestablishes off-policy Q-learning as a viable alternative.
Towards a Theoretical Understanding of Synthetic Data in LLM Post-Training: A Reverse-Bottleneck Perspective
Venue: Conference ICLR 2025
Year: 2025

Synthetic data has become a pivotal resource in post-training tasks for large language models (LLMs) due to the scarcity of high-quality, specific data. While various methods have been developed to generate synthetic data, there remains a discernible gap between the practical effects of synthetic data and our theoretical comprehension. To address this challenge, we commence by presenting a detailed modeling of the prevalent synthetic data generation process. Building upon this modeling, we demonstrate that the generalization capability of the post-trained model is critically determined by the information gain derived from the generative model, as analyzed from a novel reverse-bottleneck perspective. Moreover, we introduce the concept of Generalization Gain via Mutual Information (GGMI) and elucidate the relationship between generalization gain and information gain. This analysis serves as a theoretical foundation for synthetic data generation and further highlights its connection with the generalization capability of post-trained models, offering an understanding about the design of synthetic data generation techniques and the optimization of the post-training process. We open-source our code at https://github.com/ZyGan1999/Towards-a-Theoretical-Understanding-of-Synthetic-Data-in-LLM-Post-Training.
PianoMotion10M: Dataset and Benchmark for Hand Motion Generation in Piano Performance
Venue: Conference ICLR 2025
Year: 2025

Recently, artificial intelligence techniques for education have been received increasing attentions, while it still remains an open problem to design the effective music instrument instructing systems. Although key presses can be directly derived from sheet music, the transitional movements among key presses require more extensive guidance in piano performance. In this work, we construct a piano-hand motion generation benchmark to guide hand movements and fingerings for piano playing. To this end, we collect an annotated dataset, PianoMotion10M, consisting of 116 hours of piano playing videos from a bird's-eye view with 10 million annotated hand poses. We also introduce a powerful baseline model that generates hand motions from piano audios through a position predictor and a position-guided gesture generator. Furthermore, a series of evaluation metrics are designed to assess the performance of the baseline model, including motion similarity, smoothness, positional accuracy of left and right hands, and overall fidelity of movement distribution. Despite that piano key presses with respect to music scores or audios are already accessible, PianoMotion10M aims to provide guidance on piano fingering for instruction purposes. The source code and dataset can be accessed at https://github.com/agnJason/PianoMotion10M.