GenAI4ELab/papercli-papers huggingface dataset:
Exact Community Recovery under Side Information: Optimality of Spectral Algorithms
Authors: Julia Gaudio; Nirmit Joshi
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: We study the problem of exact community recovery in general, two-community block models, in the presence of node-attributed *side information*. We allow for a very general side information channel for node attributes, and for pairwise (edge) observations, consider both Bernoulli and Gaussian matrix models, capturing the Stochastic Block Model, Submatrix Localization, and $\mathbb{Z}_2$-Synchronization as special cases. A recent work of Dreveton et al. 2024 characterized the information-theoretic limit of a very general exact recovery problem with side information. In this paper, we show algorithmic achievability in the above important cases by designing a simple but optimal spectral algorithm that incorporates side information (when present) along with the eigenvectors of the pairwise observation matrix. Using the powerful tool of entrywise eigenvector analysis [Abbe et al. 2020], we show that our spectral algorithm can mimic the so called *genie-aided estimators*, where the $i^{\mathrm{th}}$ genie-aided estimator optimally computes the estimate of the $i^{\mathrm{th}}$ label, when all remaining labels are revealed by a genie. This perspective provides a unified understanding of the optimality of spectral algorithms for various exact recovery problems in a recent line of work.
Repulsive Latent Score Distillation for Solving Inverse Problems
Authors: Nicolas Zilberstein; Morteza Mardani; Santiago Segarra
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Score Distillation Sampling (SDS) has been pivotal for leveraging pre-trained diffusion models in downstream tasks such as inverse problems, but it faces two major challenges: $(i)$ mode collapse and $(ii)$ latent space inversion, which become more pronounced in high-dimensional data. 
To address mode collapse, we introduce a novel variational framework for posterior sampling. 
Utilizing the Wasserstein gradient flow interpretation of SDS, we propose a multimodal variational approximation with a \emph{repulsion} mechanism that promotes diversity among particles by penalizing pairwise kernel-based similarity. 
This repulsion acts as a simple regularizer, encouraging a more diverse set of solutions. 
To mitigate latent space ambiguity, we extend this framework with an \emph{augmented} variational distribution that disentangles the latent and data. 
This repulsive augmented formulation balances computational efficiency, quality, and diversity. 
Extensive experiments on linear and nonlinear inverse tasks with high-resolution images ($512 \times 512$) using pre-trained Stable Diffusion models demonstrate the effectiveness of our approach.
Calibrating Expressions of Certainty
Authors: Peiqi Wang; Barbara D. Lam; Yingcheng Liu; Ameneh Asgari-Targhi; Rameswar Panda; William M Wells; Tina Kapur; Polina Golland
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: We present a novel approach to calibrating linguistic expressions of certainty, e.g., "Maybe" and "Likely". Unlike prior work that assigns a single score to each certainty phrase, we model uncertainty as distributions over the simplex to capture their semantics more accurately. To accommodate this new representation of certainty, we generalize existing measures of miscalibration and introduce a novel post-hoc calibration method. Leveraging these tools, we analyze the calibration of both humans (e.g., radiologists) and computational models (e.g., language models) and provide interpretable suggestions to improve their calibration.
Leveraging Driver Field-of-View for Multimodal Ego-Trajectory Prediction
Authors: M. Eren Akbiyik; Nedko Savov; Danda Pani Paudel; Nikola Popovic; Christian Vater; Otmar Hilliges; Luc Van Gool; Xi Wang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Understanding drivers’ decision-making is crucial for road safety. Although predicting the ego-vehicle’s path is valuable for driver-assistance systems, existing methods mainly focus on external factors like other vehicles’ motions, often neglecting the driver’s attention and intent. To address this gap, we infer the ego-trajectory by integrating the driver’s gaze and the surrounding scene. We introduce RouteFormer, a novel multimodal ego-trajectory prediction network combining GPS data, environmental context, and the driver's field-of-view—comprising first-person video and gaze fixations. We also present the Path Complexity Index (PCI), a new metric for trajectory complexity that enables a more nuanced evaluation of challenging scenarios. To tackle data scarcity and enhance diversity, we introduce GEM, a comprehensive dataset of urban driving scenarios enriched with synchronized driver field-of-view and gaze data. Extensive evaluations on GEM and DR(eye)VE demonstrate that RouteFormer significantly outperforms state-of-the-art methods, achieving notable improvements in prediction accuracy across diverse conditions. Ablation studies reveal that incorporating driver field-of-view data yields significantly better average displacement error, especially in challenging scenarios with high PCI scores, underscoring the importance of modeling driver attention. All data and code are available at meakbiyik.github.io/routeformer.
Learning General-purpose Biomedical Volume Representations using Randomized Synthesis
Authors: Neel Dey; Benjamin Billot; Hallee E. Wong; Clinton Wang; Mengwei Ren; Ellen Grant; Adrian V Dalca; Polina Golland
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Current volumetric biomedical foundation models struggle to generalize as public 3D datasets are small and do not cover the broad diversity of medical procedures, conditions, anatomical regions, and imaging protocols. We address this by creating a representation learning method that instead anticipates strong domain shifts at training time itself. We first propose a data engine that synthesizes highly variable training samples that would enable generalization to new biomedical contexts. To then train a single 3D network for any voxel-level task, we develop a contrastive learning method that pretrains the network to be stable against nuisance imaging variation simulated by the data engine, a key inductive bias for generalization. This network's features can be used as robust representations of input images for downstream tasks and its weights provide a strong, _dataset-agnostic_ initialization for finetuning on new datasets. As a result, we set new standards across _both_ multimodality registration and few-shot segmentation, a first for any 3D biomedical vision model, all without (pre-)training on any existing dataset of real images.
Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning
Authors: Gang Liu; Michael Sun; Wojciech Matusik; Meng Jiang; Jie Chen
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty stems from the need for coherent autoregressive generation across texts and graphs. To address this, we introduce Llamole, the first multimodal LLM capable of interleaved text and graph generation, enabling molecular inverse design with retrosynthetic planning. Llamole integrates a base LLM with the Graph Diffusion Transformer and Graph Neural Networks for multi-conditional molecular generation and reaction inference within texts, while the LLM, with enhanced molecular understanding, flexibly controls activation among the different graph modules. Additionally, Llamole integrates A* search with LLM-based cost functions for efficient retrosynthetic planning. We create benchmarking datasets and conduct extensive experiments to evaluate Llamole against in-context learning and supervised fine-tuning. Llamole significantly outperforms 14 adapted LLMs across 12 metrics for controllable molecular design and retrosynthetic planning. Code and model at https://github.com/liugangcode/Llamole.
Test-Time Ensemble via Linear Mode Connectivity: A Path to Better Adaptation
Authors: Byungjai Kim; Chanho Ahn; Wissam J. Baddar; Kikyung Kim; HUIJIN LEE; Saehyun Ahn; Seungju Han; Sungjoo Suh; Eunho Yang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Test-time adaptation updates pretrained models on the fly to handle distribution shifts in test data. While existing research has focused on stable optimization during adaptation, less attention has been given to enhancing model representations for adaptation capability. To address this gap, we propose Test-Time Ensemble (TTE) grounded in the intriguing property of linear mode connectivity. TTE leverages ensemble strategies during adaptation: 1) adaptively averaging the parameter weights of assorted test-time adapted models and 2) incorporating dropout to further promote representation diversity. These strategies encapsulate model diversity into a single model, avoiding computational burden associated with managing multiple models. Besides, we propose a robust knowledge distillation scheme to prevent model collapse, ensuring stable optimization and preserving the ensemble benefits during adaptation. Notably, TTE integrates seamlessly with existing TTA approaches, advancing their adaptation capabilities. In extensive experiments, integration with TTE consistently outperformed baseline models across various challenging scenarios, demonstrating its effectiveness and general applicability.
Tractable Multi-Agent Reinforcement Learning through Behavioral Economics
Authors: Eric Mazumdar; Kishan Panaganti; Laixi Shi
Venue: ICLR 2025 (ICLR 2025 Oral)

Abstract: A significant roadblock to the development of principled multi-agent reinforcement learning (MARL) algorithms is the fact that desired solution concepts like Nash equilibria may be intractable to compute. We show how one can overcome this obstacle by introducing concepts from behavioral economics into MARL. To do so, we imbue agents with two key features of human decision-making: risk aversion and bounded rationality. We show that introducing these two properties into games gives rise to a class of equilibria---risk-averse quantal response equilibria (RQE)---which are tractable to compute in \emph{all} $n$-player matrix and finite-horizon Markov games.  In particular, we show that they emerge as the endpoint of no-regret learning in suitably adjusted versions of the games. Crucially, the class of computationally tractable RQE is independent of the underlying game structure and only depends on agents' degrees of risk-aversion and bounded rationality.  To validate the expressivity of this class of solution concepts we show that it captures peoples' patterns of play in a number of 2-player matrix games previously studied in experimental economics. Furthermore, we give a first analysis of the sample complexity of computing these equilibria in finite-horizon Markov games when one has access to a generative model. We validate our findings on a simple multi-agent reinforcement learning benchmark. Our results open the doors for to the principled development of new decentralized multi-agent reinforcement learning algorithms.
Faster Inference of Flow-Based Generative Models via Improved Data-Noise Coupling
Authors: Aram Davtyan; Leello Tadesse Dadi; Volkan Cevher; Paolo Favaro
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Conditional Flow Matching (CFM), a simulation-free method for training continuous normalizing flows, provides an efficient alternative to diffusion models for key tasks like image and video generation. The performance of CFM in solving these tasks depends on the way data is coupled with noise. A recent approach uses minibatch optimal transport (OT) to reassign noise-data pairs in each training step to streamline sampling trajectories and thus accelerate inference. However, its optimization is restricted to individual minibatches, limiting its effectiveness on large datasets. To address this shortcoming, we introduce LOOM-CFM (Looking Out Of Minibatch-CFM), a novel method to extend the scope of minibatch OT by preserving and optimizing these assignments across minibatches over training time. Our approach demonstrates consistent improvements in the sampling speed-quality trade-off across multiple datasets. LOOM-CFM also enhances distillation initialization and supports high-resolution synthesis in latent space training.
Gaussian Ensemble Belief Propagation for Efficient Inference in High-Dimensional, Black-box Systems
Authors: Dan MacKinlay; Russell Tsuchida; Daniel Edward Pagendam; Petra Kuhnert
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Efficient inference in high-dimensional models is a central challenge in machine learning.
We introduce the Gaussian Ensemble Belief Propagation (GEnBP) algorithm, which combines the strengths of the Ensemble Kalman Filter (EnKF) and Gaussian Belief Propagation (GaBP) to address this challenge.
GEnBP updates ensembles of prior samples into posterior samples by passing low-rank local messages over the edges of a graphical model, enabling efficient handling of high-dimensional states, parameters, and complex, noisy, black-box generative processes.
By utilizing local message passing within a graphical model structure, GEnBP effectively manages complex dependency structures and remains computationally efficient even when the ensemble size is much smaller than the inference dimension --- a common scenario in spatiotemporal modeling, image processing, and physical model inversion.
We demonstrate that GEnBP can be applied to various problem structures, including data assimilation, system identification, and hierarchical models, and show through experiments that it outperforms existing belief propagation methods in terms of accuracy and computational efficiency.

Supporting code is available at https://github.com/danmackinlay/GEnBP}{github.com/danmackinlay/GEnBP
Learning Multi-Index Models with Neural Networks via Mean-Field Langevin Dynamics
Authors: Alireza Mousavi-Hosseini; Denny Wu; Murat A Erdogdu
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: We study the problem of learning multi-index models in high-dimensions using a two-layer neural network trained with the mean-field Langevin algorithm. Under mild distributional assumptions on the data, we characterize the effective dimension $d_{\mathrm{eff}}$ that controls both sample and computational complexity by utilizing the adaptivity of neural networks to latent low-dimensional structures. When the data exhibit such a structure, $d_{\mathrm{eff}}$ can be significantly smaller than the ambient dimension. We prove that the sample complexity grows almost linearly with $d_{\mathrm{eff}}$, bypassing the limitations of the information and generative exponents that appeared in recent analyses of gradient-based feature learning. On the other hand, the computational complexity may inevitably grow exponentially with $d_{\mathrm{eff}}$ in the worst-case scenario. Motivated by improving computational complexity, we take the first steps towards polynomial time convergence of the mean-field Langevin algorithm by investigating a setting where the weights are constrained to be on a compact manifold with positive Ricci curvature, such as the hypersphere. There, we study assumptions under which polynomial time convergence is achievable, whereas similar assumptions in the Euclidean setting lead to exponential time complexity.
Adversarial Latent Feature Augmentation for Fairness
Authors: Hoin Jung; Junyi Chai; Xiaoqian Wang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Achieving fairness in machine learning remains a critical challenge, especially due to the opaque effects of data augmentation on input spaces within nonlinear neural networks. Nevertheless, current approaches that emphasize augmenting latent features, rather than input spaces, offer limited insights into their ability to detect and mitigate bias. In response, we introduce the concept of the "unfair region" in the latent space, a subspace that highlights areas where misclassification rates for certain demographic groups are disproportionately high, leading to unfair prediction results. To address this, we propose Adversarial Latent Feature Augmentation (ALFA), a method that leverages adversarial fairness attacks to perturb latent space features, which are then used as data augmentation for fine-tuning. ALFA intentionally shifts latent features into unfair regions, and the last layer of the network is fine-tuned with these perturbed features, leading to a corrected decision boundary that enhances fairness in classification in a cost-effective manner. We present a theoretical framework demonstrating that our adversarial fairness objective reliably generates biased feature perturbations, and that fine-tuning on samples from these unfair regions ensures fairness improvements. Extensive experiments across diverse datasets, modalities, and backbone networks validate that training with these adversarial features significantly enhances fairness while maintaining predictive accuracy in classification tasks.
Symbolic regression via MDLformer-guided search: from minimizing prediction error to minimizing description length
Authors: Zihan Yu; Jingtao Ding; Yong Li; Depeng Jin
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Symbolic regression, a task discovering the formula best fitting the given data, is typically based on the heuristical search. These methods usually update candidate formulas to obtain new ones with lower prediction errors iteratively. However, since formulas with similar function shapes may have completely different symbolic forms, the prediction error does not decrease monotonously as the search approaches the target formula, causing the low recovery rate of existing methods. To solve this problem, we propose a novel search objective based on the minimum description length, which reflects the distance from the target and decreases monotonically as the search approaches the correct form of the target formula. To estimate the minimum description length of any input data, we design a neural network, MDLformer, which enables robust and scalable estimation through large-scale training. With the MDLformer's output as the search objective, we implement a symbolic regression method, SR4MDL, that can effectively recover the correct mathematical form of the formula. Extensive experiments illustrate its excellent performance in recovering formulas from data. Our method successfully recovers around 50 formulas across two benchmark datasets comprising 133 problems, outperforming state-of-the-art methods by 43.92%. Experiments on 122 unseen black-box problems further demonstrate its generalization performance. We release our code at https://github.com/tsinghua-fib-lab/SR4MDL .
Robust Gymnasium: A Unified Modular Benchmark for Robust Reinforcement Learning
Authors: Shangding Gu; Laixi Shi; Muning Wen; Ming Jin; Eric Mazumdar; Yuejie Chi; Adam Wierman; Costas Spanos
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Driven by inherent uncertainty and the sim-to-real gap, robust reinforcement learning (RL) seeks to improve resilience against the complexity and variability in agent-environment sequential interactions. Despite the existence of a large number of RL benchmarks, there is a lack of standardized benchmarks for robust RL. Current robust RL policies often focus on a specific type of uncertainty and are evaluated in distinct, one-off environments. In this work, we introduce Robust-Gymnasium, a unified modular benchmark designed for robust RL that supports a wide variety of disruptions across all key RL components—agents' observed state and reward, agents' actions, and the environment. Offering over sixty diverse task environments spanning control and robotics, safe RL, and multi-agent RL, it provides an open-source and user-friendly tool for the community to assess current methods and foster the development of robust RL algorithms. 
In addition, we benchmark existing standard and robust RL algorithms within this framework, uncovering significant deficiencies in each and offering new insights.
Multimodal Unsupervised Domain Generalization by Retrieving Across the Modality Gap
Authors: Christopher Liao; Christian So; Theodoros Tsiligkaridis; Brian Kulis
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Domain generalization (DG) is an important problem that learns a model which generalizes to unseen test domains leveraging one or more source domains, under the assumption of shared label spaces. However, most DG methods assume access to abundant source data in the target label space, a requirement that proves overly stringent for numerous real-world applications, where acquiring the same label space as the target task is prohibitively expensive. For this setting, we tackle the multimodal version of the unsupervised domain generalization (MUDG) problem, which uses a large task-agnostic unlabeled source dataset during finetuning. Our framework does not explicitly assume any relationship between the source dataset and target task. Instead, it relies only on the premise that the source dataset can be accurately and efficiently searched in a joint vision-language space. We make three contributions in the MUDG setting. Firstly, we show theoretically that cross-modal approximate nearest neighbor search suffers from low recall due to the large distance between text queries and the image centroids used for coarse quantization. Accordingly, we propose paired k-means, a simple clustering algorithm that improves nearest neighbor recall by storing centroids in query space instead of image space. Secondly, we propose an adaptive text augmentation scheme for target labels designed to improve zero-shot accuracy and diversify retrieved image data. Lastly, we present two simple but effective components to further improve downstream target accuracy. We compare against state-of-the-art name-only transfer, source-free DG and zero-shot (ZS) methods on their respective benchmarks and show consistent improvement in accuracy on 20 diverse datasets. Code is available: https://github.com/Chris210634/mudg
Dynamic Neural Fortresses: An Adaptive Shield for Model Extraction Defense
Authors: Siyu Luan; Zhenyi Wang; Li Shen; Zonghua Gu; Chao Wu; Dacheng Tao
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Model extraction aims to acquire a pre-trained black-box model concealed behind a black-box API. 
Existing defense strategies against model extraction primarily concentrate on preventing the unauthorized extraction of API functionality. However, two significant challenges still need to be solved: (i) Neural network architecture of the API constitutes a form of intellectual property that also requires protection; (ii) The current practice of allocating the same network architecture to both attack and benign queries results in substantial resource wastage. To address these challenges, we propose a novel \textit{Dynamic Neural Fortresses} (DNF) defense method, employing a dynamic Early-Exit neural network, deviating from the conventional fixed architecture. Firstly, we facilitate the random exit of attack queries from the network at earlier layers. This strategic exit point selection significantly reduces the computational cost for attack queries. Furthermore, the random exit of attack queries from earlier layers introduces increased uncertainty for attackers attempting to discern the exact architecture, thereby enhancing architectural protection. On the contrary, we aim to facilitate benign queries to exit at later layers, preserving model utility, as these layers typically yield meaningful information. 
Extensive experiments on defending against various model extraction scenarios and datasets demonstrate the effectiveness of DNF, achieving a notable 2$\times$ improvement in efficiency and an impressive reduction of up to 12\% in clone model accuracy compared to SOTA defense methods. Additionally, DNF provides strong protection against neural architecture theft, effectively safeguarding network architecture from being stolen.