GenAI4ELab/papercli-papers huggingface dataset:
Don't Take Things Out of Context: Attention Intervention for Enhancing Chain-of-Thought Reasoning in Large Language Models
Authors: Shaotian Yan; Chen Shen; Wenxiao Wang; Liang Xie; Junjie Liu; Jieping Ye
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Few-shot Chain-of-Thought (CoT) significantly enhances the reasoning capabilities of large language models (LLMs), functioning as a whole to guide these models in generating reasoning steps toward final answers. However, we observe that isolated segments, words, or tokens within CoT demonstrations can unexpectedly disrupt the generation process of LLMs. The model may overly concentrate on certain local information present in the demonstration, introducing irrelevant noise into the reasoning process and potentially leading to incorrect answers. In this paper, we investigate the underlying mechanism of CoT through dynamically tracing and manipulating the inner workings of LLMs at each output step, which demonstrates that tokens exhibiting specific attention characteristics are more likely to induce the model to take things out of context; these tokens directly attend to the hidden states tied with prediction, without substantial integration of non-local information. Building upon these insights, we propose a Few-shot Attention Intervention method (FAI) that dynamically analyzes the attention patterns of demonstrations to accurately identify these tokens and subsequently make targeted adjustments to the attention weights to effectively suppress their distracting effect on LLMs. Comprehensive experiments across multiple benchmarks demonstrate consistent improvements over baseline methods, with a remarkable 5.91\% improvement on the AQuA dataset, further highlighting the effectiveness of FAI.
Towards Self-Supervised Covariance Estimation in Deep Heteroscedastic Regression
Authors: Megh Shukla; Aziz Shameem; Mathieu Salzmann; Alexandre Alahi
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Deep heteroscedastic regression models the mean and covariance of the target distribution through neural networks. The challenge arises from heteroscedasticity, which implies that the covariance is sample dependent and is often unknown. Consequently, recent methods learn the covariance through unsupervised frameworks, which unfortunately yield a trade-off between computational complexity and accuracy. While this trade-off could be alleviated through supervision, obtaining labels for the covariance is non-trivial.
Here, we study self-supervised covariance estimation in deep heteroscedastic regression. We address two questions: (1) How should we supervise the covariance assuming ground truth is available? (2) How can we obtain pseudo labels in the absence of the ground-truth? We address (1) by analysing two popular measures: the KL Divergence and the 2-Wasserstein distance. Subsequently, we derive an upper bound on the 2-Wasserstein distance between normal distributions with non-commutative covariances that is stable to optimize. We address (2) through a simple neighborhood based heuristic algorithm which results in surprisingly effective pseudo labels for the covariance. Our experiments over a wide range of synthetic and real datasets demonstrate that the proposed 2-Wasserstein bound coupled with pseudo label annotations results in a computationally cheaper yet accurate deep heteroscedastic regression.
G-LLaVA: Solving Geometric Problem with Multi-Modal Large Language Model
Authors: Jiahui Gao; Renjie Pi; Jipeng Zhang; Jiacheng Ye; Wanjun Zhong; Yufei Wang; Lanqing HONG; Jianhua Han; Hang Xu; Zhenguo Li; Lingpeng Kong
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Large language models (LLMs) have shown remarkable proficiency in human-level reasoning and generation capabilities, which encourages extensive research on their application in mathematical problem solving. However, current work has been largely focused on text-based mathematical problems, with limited investigation in problems involving multi-modal geometric information. Addressing this gap, we aim to enable LLMs to solve geometric problems by understanding image input. We first identify the limitations of current Multimodal Large Language Models (MLLMs) in this area: they struggle to accurately comprehend basic geometric elements and their relationships. To address these challenges, we leverage the inherent attribute of logical structure compactness in geometric figures, utilizing text-only Large Language Models (LLMs) to curate a comprehensive multimodal geometry dataset. This dataset, named Geo170k, contains more than 170K geometric image-caption and question-answer pairs. Utilizing the Geo170k dataset, we introduce G-LLaVA, a model that demonstrates exceptional performance in solving geometric problems. It significantly outperforms GPT4-V on the geometry task of MathVista benchmark with only 7B parameters.
Complementary Label Learning with Positive Label Guessing and Negative Label Enhancement
Authors: Yuhang Li; Zhuying Li; Yuheng Jia
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Complementary label learning (CLL) is a weakly supervised learning paradigm that constructs a multi-class classifier only with complementary labels, specifying classes that the instance does not belong to. We reformulate CLL as an inverse problem that infers the full label information from the output space information. To be specific, we propose to split the inverse problem into two subtasks: positive label guessing (PLG) and negative label enhancement (NLE), collectively called PLNL. Specifically, we use well-designed criteria for evaluating the confidence of the model output, accordingly divide the training instances into three categories: highly-confident, moderately-confident and under-confident. For highly-confident instances, we perform PLG to assign them pseudo labels for supervised training. For moderately-confident and under-confident instances, we perform NLE by enhancing their complementary label set at different levels and train them with the augmented complementary labels iteratively. In addition, we unify PLG and NLE into a consistent framework, in which we can view all the pseudo-labeling-based methods from the perspective of negative label recovery. We prove that the error rates of both PLG and NLE are upper bounded, and based on that we can construct a classifier consistent with that learned by clean full labels. Extensive experiments demonstrate the superiority of PLNL over the state-of-the-art CLL methods, e.g., on STL-10, we increase the classification accuracy from 34.96\% to 55.25\%. The source code is available at https://github.com/yhli-ml/PLNL.
Emergence of a High-Dimensional Abstraction Phase in Language Transformers
Authors: Emily Cheng; Diego Doimo; Corentin Kervadec; Iuri Macocco; Lei Yu; Alessandro Laio; Marco Baroni
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: A language model (LM) is a mapping from a linguistic context to an output token. However, much remains to be known about this mapping, including how its geometric properties relate to its function. We take a high-level geometric approach to its analysis, observing, across five pre-trained transformer-based LMs and three input datasets, a distinct phase characterized by high intrinsic dimensionality. During this phase, representations (1) correspond to the first full linguistic abstraction of the input; (2) are the first to viably transfer to downstream tasks; (3) predict each other across different LMs. Moreover, we find that an earlier onset of the phase strongly predicts better language modelling performance. In short, our results suggest that a central high-dimensionality phase underlies core linguistic processing in many common LM architectures.
Collaborative Discrete-Continuous Black-Box Prompt Learning for Language Models
Authors: Hualin Zhang; Haozhen Zhang; Zhekai Liu; Bin Gu; Yi Chang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Large Scale Pre-Trained Language Models (PTMs) have demonstrated unprecedented capabilities across diverse natural language processing tasks. 
Adapting such models to downstream tasks is computationally intensive  and time-consuming, particularly in black-box scenarios common in Language-Model-as-a-Service (LMaaS) environments, where model parameters and gradients are inaccessible. Recently, black-box prompt learning using zeroth-order gradients has emerged as a promising approach to address these challenges by optimizing learnable continuous prompts in embedding spaces, starting with \textit{randomly initialized discrete text prompts}.  However, its reliance on randomly initialized discrete prompts limits adaptability to diverse downstream tasks or models. To address this limitation,
this paper introduces ZO-PoG, a novel framework that optimizes prompts through a collaborative approach, combining Policy Gradient optimization for initial discrete text prompts and Zeroth-Order optimization for continuous prompts in embedding space. By optimizing collaboratively between discrete and continuous prompts, ZO-PoG maximizes adaptability to downstream tasks, achieving superior results without direct access to the model’s internal structures.
Importantly, we establish the sub-linear convergence of ZO-PoG under mild assumptions.
The experiments on different datasets demonstrate significant improvements in various tasks compared to the baselines.
Relation-Aware Diffusion for Heterogeneous Graphs with Partially Observed Features
Authors: Daeho Um; Yoonji Lee; Jiwoong Park; Seulki Park; Yuneil Yeo; Seong Jin Ahn
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Diffusion-based imputation methods, which impute missing features through the iterative propagation of observed features, have shown impressive performance in homogeneous graphs. However, these methods are not directly applicable to heterogeneous graphs, which have multiple types of nodes and edges, due to two key issues: (1) the presence of nodes with undefined features hinders diffusion-based imputation; (2) treating various edge types equally during diffusion does not fully utilize information contained in heterogeneous graphs. To address these challenges, this paper presents a novel imputation scheme that enables diffusion-based imputation in heterogeneous graphs. Our key idea involves (1) assigning a {\it virtual feature} to an undefined node feature and (2) determining the importance of each edge type during diffusion according to a new criterion. Through experiments, we demonstrate that our virtual feature scheme effectively serves as a bridge between existing diffusion-based methods and heterogeneous graphs, maintaining the advantages of these methods. Furthermore, we confirm that adjusting the importance of each edge type leads to significant performance gains on heterogeneous graphs. Extensive experimental results demonstrate the superiority of our scheme in both semi-supervised node classification and link prediction tasks on heterogeneous graphs with missing rates ranging from low to exceedingly high. The source code is available at https://github.com/daehoum1/hetgfd.
Rotated Runtime Smooth: Training-Free Activation Smoother for accurate INT4 inference
Authors: Ke Yi; Zengke Liu; jianwei zhang; Chengyuan Li; Tong Zhang; Junyang Lin; Jingren Zhou
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Large language models have demonstrated promising capabilities upon scaling up parameters. However, serving large language models incurs substantial computation and memory movement costs due to their large scale. Quantization methods have been employed to reduce service costs and latency. Nevertheless, outliers in activations hinder the development of INT4 weight-activation quantization. Existing approaches separate outliers and normal values into two matrices or migrate outliers from activations to weights, suffering from high latency or accuracy degradation. Based on observing activations from large language models, outliers can be classified into channel-wise and spike outliers.
In this work, we propose Rotated Runtime Smooth (**RRS**), a plug-and-play activation smoother for quantization, consisting of Runtime Smooth and the Rotation operation. Runtime Smooth (**RS**) is introduced to eliminate **channel-wise outliers** by smoothing activations with channel-wise maximums during runtime. The Rotation operation can narrow the gap between **spike outliers** and normal values, alleviating the effect of victims caused by channel-wise smoothing.
The proposed method outperforms the state-of-the-art method in the LLaMA and Qwen families and improves WikiText-2 perplexity from 57.33 to 6.66 for INT4 inference.
Conditional Diffusion Models are Minimax-Optimal and Manifold-Adaptive for Conditional Distribution Estimation
Authors: Rong Tang; Lizhen Lin; Yun Yang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: We consider a class of conditional forward-backward diffusion models for conditional generative modeling, that is, generating new data given a covariate (or control variable). To formally study the theoretical properties of these conditional generative models, we adopt a statistical framework of distribution regression to characterize the large sample properties of the conditional distribution estimators induced by these conditional forward-backward diffusion models. Here, the conditional distribution of data is assumed to smoothly change over the covariate. In particular, our derived convergence rate is minimax-optimal under the total variation metric within the regimes covered by the existing literature. Additionally, we extend our theory by allowing both the data and the covariate variable to potentially admit a low-dimensional manifold structure. In this scenario, we demonstrate that the conditional forward-backward diffusion model can adapt to both manifold structures, meaning that the derived estimation error bound (under the Wasserstein metric) depends only on the intrinsic dimensionalities of the data and the covariate.
Data Mixing Laws: Optimizing Data Mixtures by Predicting Language Modeling Performance
Authors: Jiasheng Ye; Peiju Liu; Tianxiang Sun; Jun Zhan; Yunhua Zhou; Xipeng Qiu
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Pretraining data of large language models composes multiple domains (e.g., web texts, academic papers, codes), whose mixture proportions crucially impact the competence of outcome models. While existing endeavors rely on heuristics or qualitative strategies to tune the proportions, we discover the quantitative predictability of model performance regarding the mixture proportions in function forms, which we refer to as the data mixing laws. Fitting such functions on sample mixtures unveils model performance on unseen mixtures before actual runs, thus guiding the selection of an ideal data mixture. Furthermore, we propose nested use of the scaling laws of training steps, model sizes, and our data mixing laws to predict the performance of large models trained on massive data under various mixtures with only small-scale training.  Experimental results verify that our method effectively optimizes the training mixture of a 1B model trained for 100B tokens in RedPajama, reaching a performance comparable to the one trained for 48% more steps on the default mixture. Extending the application of data mixing laws to continual training accurately predicts the critical mixture proportion that avoids catastrophic forgetting and outlooks the potential for dynamic data schedules.
econSG: Efficient and Multi-view Consistent Open-Vocabulary 3D Semantic Gaussians
Authors: Can Zhang; Gim Hee Lee
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: The primary focus of most recent works on open-vocabulary neural fields is extracting precise semantic features
from the VLMs and then consolidating them efficiently into a multi-view consistent 3D neural fields
representation. However, most existing works over-trusted SAM to regularize image-level CLIP without any further refinement. Moreover, several existing works improved efficiency by dimensionality reduction of semantic features from 2D VLMs before fusing with 3DGS semantic fields, which inevitably leads to multi-view inconsistency. In this work, we propose econSG for open-vocabulary semantic segmentation with 3DGS. Our econSG consists of: 1) A Confidence-region Guided Regularization (CRR) that mutually refines SAM and CLIP to get the best of both worlds for precise semantic features with complete and precise boundaries. 2) A low dimensional contextual space to enforce 3D multi-view consistency while improving computational efficiency by fusing backprojected multi-view 2D features and follow by dimensional reduction directly on the fused 3D features instead of operating on each 2D view separately. Our econSG show state-of-the-art performance on four benchmark datasets compared to the existing methods. Furthermore, we are also the most efficient training among all the methods.
AgentStudio: A Toolkit for Building General Virtual Agents
Authors: Longtao Zheng; Zhiyuan Huang; Zhenghai Xue; Xinrun Wang; Bo An; Shuicheng YAN
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: General virtual agents need to handle multimodal observations, master complex action spaces, and self-improve in dynamic, open-domain environments. However, existing environments are often domain-specific and require complex setups, which limits agent development and evaluation in real-world settings. As a result, current evaluations lack in-depth analyses that decompose fundamental agent capabilities. We introduce AgentStudio, a trinity of environments, tools, and benchmarks to address these issues. AgentStudio provides a lightweight, interactive environment with highly generic observation and action spaces, e.g., video observations and GUI/API actions. It integrates tools for creating online benchmark tasks, annotating GUI elements, and labeling actions in videos. Based on our environment and tools, we curate an online task suite that benchmarks both GUI interactions and function calling with efficient auto-evaluation. We also reorganize existing datasets and collect new ones using our tools to establish three datasets: GroundUI, IDMBench, and CriticBench. These datasets evaluate fundamental agent abilities, including GUI grounding, learning from videos, and success detection, pointing to the desiderata for robust, general, and open-ended virtual agents.
EVA: Geometric Inverse Design for Fast Protein Motif-Scaffolding with Coupled Flow
Authors: Yufei Huang; Yunshu Liu; Lirong Wu; Haitao Lin; Cheng Tan; Odin Zhang; Zhangyang Gao; Siyuan Li; Zicheng Liu; Yunfan Liu; Tailin Wu; Stan Z. Li
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Motif-scaffolding is a fundamental component of protein design, which aims to construct the scaffold structure that stabilizes motifs conferring desired functions. Recent advances in generative models are promising for designing scaffolds, with two main approaches: training-based and sampling-based methods. Training-based methods are resource-heavy and slow, while training-free sampling-based methods are flexible but require numerous sampling steps and costly, unstable guidance. To speed up and improve sampling-based methods, we analyzed failure cases and found that errors stem from the trade-off between generation and guidance. Thus we proposed to exploit the spatial context and adjust the generative direction to be consistent with guidance to overcome this trade-off. Motivated by this, we formulate motif-scaffolding as a Geometric Inverse Design task inspired by the image inverse problem, and present Evolution-ViA-reconstruction (EVA), a novel sampling-based coupled flow framework on geometric manifolds, which starts with a pretrained flow-based generative model. EVA uses motif-coupled priors to leverage spatial contexts, guiding the generative process along a straighter probability path, with generative directions aligned with guidance in the early sampling steps. EVA is 70× faster than SOTA model RFDiffusion with competitive and even better performance on benchmark tests. Further experiments on real-world cases including vaccine design, multi-motif scaffolding and motif optimal placement searching demonstrate EVA's superior efficiency and effectiveness.
Multi-Perspective Data Augmentation for Few-shot Object Detection
Authors: Anh Khoa Nguyen Vu; Truong Quoc Truong; Vinh-Tiep Nguyen; Thanh Duc Ngo; Thanh-Toan Do; Tam V. Nguyen
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Recent few-shot object detection (FSOD) methods have focused on  augmenting synthetic samples for novel classes, show promising results  to the rise of diffusion models. However, the diversity of such datasets is often limited in representativeness because they lack awareness of typical and hard samples, especially in the context of foreground and background relationships. To tackle this issue, we propose a Multi-Perspective Data Augmentation (MPAD) framework. In terms of foreground-foreground relationships, we propose in-context learning for object synthesis (ICOS) with bounding box adjustments to enhance the detail and spatial information of synthetic samples. Inspired by the large margin principle, support samples play a vital role in defining class boundaries. Therefore, we design a Harmonic Prompt Aggregation Scheduler (HPAS) to mix prompt embeddings at each time step of the generation process in diffusion models, producing hard novel samples. For foreground-background relationships, we introduce a Background Proposal method (BAP) to sample typical and hard backgrounds. Extensive experiments on multiple FSOD benchmarks demonstrate the effectiveness of our approach. Our framework significantly outperforms traditional methods, achieving an average increase of $17.5\%$ in nAP50 over the baseline on PASCAL VOC.
Intrinsic User-Centric Interpretability through Global Mixture of Experts
Authors: Vinitra Swamy; Syrielle Montariol; Julian Blackwell; Jibril Frej; Martin Jaggi; Tanja Käser
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: In human-centric settings like education or healthcare, model accuracy and model explainability are key factors for user adoption. Towards these two goals, intrinsically interpretable deep learning models have gained popularity, focusing on accurate predictions alongside faithful explanations. However, there exists a gap in the human-centeredness of these approaches, which often produce nuanced and complex explanations that are not easily actionable for downstream users. We present InterpretCC (interpretable conditional computation), a family of intrinsically interpretable neural networks at a unique point in the design space that optimizes for ease of human understanding and explanation faithfulness, while maintaining comparable performance to state-of-the-art models. InterpretCC achieves this through adaptive sparse activation of features before prediction, allowing the model to use a different, minimal set of features for each instance. We extend this idea into an interpretable, global mixture-of-experts (MoE) model that allows users to specify topics of interest, discretely separates the feature space for each data point into topical subnetworks, and adaptively and sparsely activates these topical subnetworks for prediction. We apply InterpretCC for text, time series and tabular data across several real-world datasets, demonstrating comparable performance with non-interpretable baselines and outperforming intrinsically interpretable baselines. Through a user study involving 56 teachers, InterpretCC explanations are found to have higher actionability and usefulness over other intrinsically interpretable approaches.