OpenRaiser/Intern-Atlas huggingface dataset:
On Discriminative Probabilistic Modeling for Self-Supervised Representation Learning
Venue: Conference ICLR 2025
Year: 2025

We study the discriminative probabilistic modeling on a continuous domain for the data prediction task of (multimodal) self-supervised representation learning. To address the challenge of computing the integral in the partition function for each anchor data, we leverage the multiple importance sampling (MIS) technique for robust Monte Carlo integration, which can recover InfoNCE-based contrastive loss as a special case. Within this probabilistic modeling framework, we conduct generalization error analysis to reveal the limitation of current InfoNCE-based contrastive loss for self-supervised representation learning and derive insights for developing better approaches by reducing the error of Monte Carlo integration. To this end, we propose a novel non-parametric method for approximating the sum of conditional probability densities required by MIS through convex optimization, yielding a new contrastive objective for self-supervised representation learning. Moreover, we design an efficient algorithm for solving the proposed objective. We empirically compare our algorithm to representative baselines on the contrastive image-language pretraining task. Experimental results on the CC3M and CC12M datasets demonstrate the superior overall performance of our algorithm. Our code is available at https://github.com/bokun-wang/NUCLR.
Out-of-distribution Generalization for Total Variation based Invariant Risk Minimization
Venue: Conference ICLR 2025
Year: 2025

Invariant risk minimization is an important general machine learning framework that has recently been interpreted as a total variation model (IRM-TV). However, how to improve out-of-distribution (OOD) generalization in the IRM-TV setting remains unsolved. In this paper, we extend IRM-TV to a Lagrangian multiplier model named OOD-TV-IRM. We find that the autonomous TV penalty hyperparameter is exactly the Lagrangian multiplier. Thus OOD-TV-IRM is essentially a primal-dual optimization model, where the primal optimization minimizes the entire invariant risk and the dual optimization strengthens the TV penalty. The objective is to reach a semi-Nash equilibrium where the balance between the training loss and OOD generalization is maintained. We also develop a convergent primal-dual algorithm that facilitates an adversarial learning scheme. Experimental results show that OOD-TV-IRM outperforms IRM-TV in most situations.
TypedThinker: Diversify Large Language Model Reasoning with Typed Thinking
Venue: Conference ICLR 2025
Year: 2025

Large Language Models (LLMs) have demonstrated strong reasoning capabilities in solving complex problems. However, current approaches primarily enhance reasoning through the elaboration of thoughts while neglecting the diversity of reasoning types. LLMs typically employ deductive reasoning, proceeding step-by-step from given conditions, which limits their exploration during problem-solving. Our analysis reveals that certain problems are exclusively solvable through specific reasoning strategies like inductive, abductive, or analogical reasoning. However, incorporating diverse reasoning approaches presents two key challenges: identifying the appropriate reasoning type for each problem and exploiting this approach during problem-solving. Therefore, we propose the TypedThinker that predicts suitable reasoning types based on the problem and their previous effectiveness and provides relevant demonstrations to guide LLMs in applying these strategies. Experimental results show significant improvements across multiple benchmarks, with performance gains of 3.4% for Mistral 7B, 6.5% for LLaMA3 8B, and 7% for Qwen 2 7B on logical and mathematical reasoning tasks. TypedThinker enhances LLM reasoning without requiring knowledge distillation from larger models. It can be integrated into more advanced systems like GPT-4o or specialized models like MetaMath to diversify their reasoning approaches and improve their problem-solving capabilities.
Magnetic Preference Optimization: Achieving Last-iterate Convergence for Language Model Alignment
Venue: Conference ICLR 2025
Year: 2025

Self-play methods have demonstrated remarkable success in enhancing model capabilities across various domains. In the context of Reinforcement Learning from Human Feedback (RLHF), self-play not only boosts Large Language Model (LLM) performance but also overcomes the limitations of traditional Bradley-Terry (BT) model assumptions by finding the Nash equilibrium (NE) of a preference-based, two-player constant-sum game. However, existing methods either guarantee only average-iterate convergence, incurring high storage and inference costs, or converge to the NE of a regularized game, failing to accurately reflect true human preferences. In this paper, we introduce Magnetic Preference Optimization (MPO), a novel approach capable of achieving last-iterate convergence to the NE of the original game, effectively overcoming the limitations of existing methods. Building upon Magnetic Mirror Descent (MMD), MPO attains a linear convergence rate, making it particularly suitable for fine-tuning LLMs. To ensure our algorithm is both theoretically sound and practically viable, we present a simple yet effective implementation that adapts the theoretical insights to the RLHF setting. Empirical results demonstrate that MPO can significantly enhance the performance of LLMs, highlighting the potential of self-play methods in alignment.
Data Shapley in One Training Run
Venue: Conference ICLR 2025
Year: 2025

Data Shapley provides a principled framework for attributing data's contribution within machine learning contexts. However, existing approaches require re-training models on different data subsets, which is computationally intensive, foreclosing their application to large-scale models. Furthermore, they produce the same attribution score for any models produced by running the learning algorithm, meaning they cannot perform targeted attribution towards a specific model obtained from a single run of the algorithm. This paper introduces In-Run Data Shapley, which addresses these limitations by offering scalable data attribution for a target model of interest. In its most efficient implementation, our technique incurs negligible additional runtime compared to standard model training. This dramatic efficiency improvement makes it possible to perform data attribution for the foundation model pretraining stage for the first time. We present several case studies that offer fresh insights into pretraining data's contribution and discuss their implications for copyright in generative AI and pretraining data curation.
Compositional 4D Dynamic Scenes Understanding with Physics Priors for Video Question Answering
Venue: Conference ICLR 2025
Year: 2025

For vision-language models (VLMs), understanding the dynamic properties of objects and their interactions in 3D scenes from videos is crucial for effective reasoning about high-level temporal and action semantics. Although humans are adept at understanding these properties by constructing 3D and temporal (4D) representations of the world, current video understanding models struggle to extract these dynamic semantics, arguably because these models use cross-frame reasoning without underlying knowledge of the 3D/4D scenes. In this work, we introduce DynSuperCLEVR, the first video question answering dataset that focuses on language understanding of the dynamic properties of 3D objects. We concentrate on three physical concepts -- velocity, acceleration, and collisions within 4D scenes. We further generate three types of questions, including factual queries, future predictions, and counterfactual reasoning that involve different aspects of reasoning about these 4D dynamic properties. To further demonstrate the importance of explicit scene representations in answering these 4D dynamics questions, we propose NS-4DPhysics, a Neural-Symbolic VideoQA model integrating Physics prior for 4D dynamic properties with explicit scene representation of videos. Instead of answering the questions directly from the video text input, our method first estimates the 4D world states with a 3D generative model powered by physical priors, and then uses neural symbolic reasoning to answer the questions based on the 4D world states. Our evaluation on all three types of questions in DynSuperCLEVR shows that previous video question answering models and large multimodal models struggle with questions about 4D dynamics, while our NS-4DPhysics significantly outperforms previous state-of-the-art models. Our code and data are released in https://xingruiwang.github.io/projects/DynSuperCLEVR/.
NovelQA: Benchmarking Question Answering on Documents Exceeding 200K Tokens
Venue: Conference ICLR 2025
Year: 2025

Recent advancements in Large Language Models (LLMs) have pushed the boundaries of natural language processing, especially in long-context understanding. However, the evaluation of these models' long-context abilities remains a challenge due to the limitations of current benchmarks. To address this gap, we introduce NovelQA, a benchmark tailored for evaluating LLMs with complex, extended narratives. Constructed from English novels, NovelQA offers a unique blend of complexity, length, and narrative coherence, making it an ideal tool for assessing deep textual understanding in LLMs. This paper details the design and construction of NovelQA, focusing on its comprehensive manual annotation process and the variety of question types aimed at evaluating nuanced comprehension. Our evaluation of long-context LLMs on NovelQA reveals significant insights into their strengths and weaknesses. Notably, the models struggle with multi-hop reasoning, detail-oriented questions, and handling extremely long inputs, with average lengths exceeding 200,000 tokens. Results highlight the need for substantial advancements in LLMs to enhance their long-context comprehension and contribute effectively to computational literary analysis.
GOLD: Graph Out-of-Distribution Detection via Implicit Adversarial Latent Generation
Venue: Conference ICLR 2025
Year: 2025

Despite graph neural networks' (GNNs) great success in modelling graph-structured data, out-of-distribution (OOD) test instances still pose a great challenge for current GNNs. One of the most effective techniques to detect OOD nodes is to expose the detector model with an additional OOD node-set, yet the extra OOD instances are often difficult to obtain in practice. Recent methods for image data address this problem using OOD data synthesis, typically relying on pre-trained generative models like Stable Diffusion. However, these approaches require vast amounts of additional data, as well as one-for-all pre-trained generative models, which are not available for graph data. Therefore, we propose the GOLD framework for graph OOD detection, an implicit adversarial learning pipeline with synthetic OOD exposure without pre-trained models. The implicit adversarial training process employs a novel alternating optimisation framework by training: (1) a latent generative model to regularly imitate the in-distribution (ID) embeddings from an evolving GNN, and (2) a GNN encoder and an OOD detector to accurately classify ID data while increasing the energy divergence between the ID embeddings and the generative model's synthetic embeddings. This novel approach implicitly transforms the synthetic embeddings into pseudo-OOD instances relative to the ID data, effectively simulating exposure to OOD scenarios without auxiliary data. Extensive OOD detection experiments are conducted on five benchmark graph datasets, verifying the superior performance of GOLD without using real OOD data compared with the state-of-the-art OOD exposure and non-exposure baselines.
High-Dynamic Radar Sequence Prediction for Weather Nowcasting Using Spatiotemporal Coherent Gaussian Representation
Venue: Conference ICLR 2025
Year: 2025

Weather nowcasting is an essential task that involves predicting future radar echo sequences based on current observations, offering significant benefits for disaster management, transportation, and urban planning. Current prediction methods are limited by training and storage efficiency, mainly focusing on 2D spatial predictions at specific altitudes. Meanwhile, 3D volumetric predictions at each timestamp remain largely unexplored. To address such a challenge, we introduce a comprehensive framework for 3D radar sequence prediction in weather nowcasting, using the newly proposed SpatioTemporal Coherent Gaussian Splatting (STC-GS) for dynamic radar representation and GauMamba for efficient and accurate forecasting. Specifically, rather than relying on a 4D Gaussian for dynamic scene reconstruction, STC-GS optimizes 3D scenes at each frame by employing a group of Gaussians while effectively capturing their movements across consecutive frames. It ensures consistent tracking of each Gaussian over time, making it particularly effective for prediction tasks. With the temporally correlated Gaussian groups established, we utilize them to train GauMamba, which integrates a memory mechanism into the Mamba framework. This allows the model to learn the temporal evolution of Gaussian groups while efficiently handling a large volume of Gaussian tokens. As a result, it achieves both efficiency and accuracy in forecasting a wide range of dynamic meteorological radar signals. The experimental results demonstrate that our STC-GS can efficiently represent 3D radar sequences with over $16\times$ higher spatial resolution compared with the existing 3D representation methods, while GauMamba outperforms state-of-the-art methods in forecasting a broad spectrum of high-dynamic weather conditions.
Constructing Confidence Intervals for Average Treatment Effects from Multiple Datasets
Venue: Conference ICLR 2025
Year: 2025

Constructing confidence intervals (CIs) for the average treatment effect (ATE) from patient records is crucial to assess the effectiveness and safety of drugs. However, patient records typically come from different hospitals, thus raising the question of how multiple observational datasets can be effectively combined for this purpose. In our paper, we propose a new method that estimates the ATE from multiple observational datasets and provides valid CIs. Our method makes little assumptions about the observational datasets and is thus widely applicable in medical practice. The key idea of our method is that we leverage prediction-powered inferences and thereby essentially `shrink' the CIs so that we offer more precise uncertainty quantification as compared to naïve approaches. We further prove the unbiasedness of our method and the validity of our CIs. We confirm our theoretical results through various numerical experiments. Finally, we provide an extension of our method for constructing CIs from combinations of experimental and observational datasets.
On the expressiveness and spectral bias of KANs
Venue: Conference ICLR 2025
Year: 2025

Kolmogorov-Arnold Networks (KAN) \cite{liu2024kan} were very recently proposed as a potential alternative to the prevalent architectural backbone of many deep learning models, the multi-layer perceptron (MLP). KANs have seen success in various tasks of AI for science, with their empirical efficiency and accuracy demostrated in function regression, PDE solving, and many more scientific problems. In this article, we revisit the comparison of KANs and MLPs, with emphasis on a theoretical perspective. On the one hand, we compare the representation and approximation capabilities of KANs and MLPs. We establish that MLPs can be represented using KANs of a comparable size. This shows that the approximation and representation capabilities of KANs are at least as good as MLPs. Conversely, we show that KANs can be represented using MLPs, but that in this representation the number of parameters increases by a factor of the KAN grid size. This suggests that KANs with a large grid size may be more efficient than MLPs at approximating certain functions. On the other hand, from the perspective of learning and optimization, we study the spectral bias of KANs compared with MLPs. We demonstrate that KANs are less biased toward low frequencies than MLPs. We highlight that the multi-level learning feature specific to KANs, i.e. grid extension of splines, improves the learning process for high-frequency components. Detailed comparisons with different choices of depth, width, and grid sizes of KANs are made, shedding some light on how to choose the hyperparameters in practice.
Diffusion-NPO: Negative Preference Optimization for Better Preference Aligned Generation of Diffusion Models
Venue: Conference ICLR 2025
Year: 2025

Diffusion models have made substantial advances in image generation, yet models trained on large, unfiltered datasets often yield outputs misaligned with human preferences. Numerous methods have been proposed to fine-tune pre-trained diffusion models, achieving notable improvements in aligning generated outputs with human preferences. However, we argue that existing preference alignment methods neglect the critical role of handling unconditional/negative-conditional outputs, leading to a diminished capacity to avoid generating undesirable outcomes. This oversight limits the efficacy of classifier-free guidance~(CFG), which relies on the contrast between conditional generation and unconditional/negative-conditional generation to optimize output quality. In response, we propose a straightforward but versatile effective approach that involves training a model specifically attuned to negative preferences. This method does not require new training strategies or datasets but rather involves minor modifications to existing techniques. Our approach integrates seamlessly with models such as SD1.5, SDXL, video diffusion models and models that have undergone preference optimization, consistently enhancing their alignment with human preferences.
DynFrs: An Efficient Framework for Machine Unlearning in Random Forest
Venue: Conference ICLR 2025
Year: 2025

Random Forests are widely recognized for establishing efficacy in classification and regression tasks, standing out in various domains such as medical diagnosis, finance, and personalized recommendations. These domains, however, are inherently sensitive to privacy concerns, as personal and confidential data are involved. With increasing demand for the right to be forgotten, particularly under regulations such as GDPR and CCPA, the ability to perform machine unlearning has become crucial for Random Forests. However, insufficient attention was paid to this topic, and existing approaches face difficulties in being applied to real-world scenarios. Addressing this gap, we propose the DynFrs framework designed to enable efficient machine unlearning in Random Forests while preserving predictive accuracy. Dynfrs leverages subsampling method Occ(q) and a lazy tag strategy Lzy, and is still adaptable to any Random Forest variant. In essence, Occ(q) ensures that each sample in the training set occurs only in a proportion of trees so that the impact of deleting samples is limited, and Lzy delays the reconstruction of a tree node until necessary, thereby avoiding unnecessary modifications on tree structures. In experiments, applying Dynfrs on Extremely Randomized Trees yields substantial improvements, achieving orders of magnitude faster unlearning performance and better predictive accuracy than existing machine unlearning methods for Random Forests.
LARP: Tokenizing Videos with a Learned Autoregressive Generative Prior
Venue: Conference ICLR 2025
Year: 2025

We present LARP, a novel video tokenizer designed to overcome limitations in current video tokenization methods for autoregressive (AR) generative models. Unlike traditional patchwise tokenizers that directly encode local visual patches into discrete tokens, LARP introduces a holistic tokenization scheme that gathers information from the visual content using a set of learned holistic queries. This design allows LARP to capture more global and semantic representations, rather than being limited to local patch-level information. Furthermore, it offers flexibility by supporting an arbitrary number of discrete tokens, enabling adaptive and efficient tokenization based on the specific requirements of the task. To align the discrete token space with downstream AR generation tasks, LARP integrates a lightweight AR transformer as a training-time prior model that predicts the next token on its discrete latent space. By incorporating the prior model during training, LARP learns a latent space that is not only optimized for video reconstruction but is also structured in a way that is more conducive to autoregressive generation. Moreover, this process defines a sequential order for the discrete tokens, progressively pushing them toward an optimal configuration during training, ensuring smoother and more accurate AR generation at inference time. Comprehensive experiments demonstrate LARP's strong performance, achieving state-of-the-art FVD on the UCF101 class-conditional video generation benchmark. LARP enhances the compatibility of AR models with videos and opens up the potential to build unified high-fidelity multimodal large language models (MLLMs).
Efficient Evolutionary Search Over Chemical Space with Large Language Models
Venue: Conference ICLR 2025
Year: 2025

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at http://github.com/zoom-wang112358/MOLLEO
CViT: Continuous Vision Transformer for Operator Learning
Venue: Conference ICLR 2025
Year: 2025

Operator learning, which aims to approximate maps between infinite-dimensional function spaces, is an important area in scientific machine learning with applications across various physical domains. Here we introduce the Continuous Vision Transformer (CViT), a novel neural operator architecture that leverages advances in computer vision to address challenges in learning complex physical systems. CViT combines a vision transformer encoder, a novel grid-based coordinate embedding, and a query-wise cross-attention mechanism to effectively capture multi-scale dependencies. This design allows for flexible output representations and consistent evaluation at arbitrary resolutions. We demonstrate CViT's effectiveness across a diverse range of partial differential equation (PDE) systems, including fluid dynamics, climate modeling, and reaction-diffusion processes. Our comprehensive experiments show that CViT achieves state-of-the-art performance on multiple benchmarks, often surpassing larger foundation models, even without extensive pretraining and roll-out fine-tuning. Taken together, CViT exhibits robust handling of discontinuous solutions, multi-scale features, and intricate spatio-temporal dynamics. Our contributions can be viewed as a significant step towards adapting advanced computer vision architectures for building more flexible and accurate machine learning models in the physical sciences.