GenAI4ELab/papercli-papers huggingface dataset:
GOAL: A Generalist Combinatorial Optimization Agent Learner
Authors: Darko Drakulic; Sofia Michel; Jean-Marc Andreoli
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Machine Learning-based heuristics have recently shown impressive performance in solving a variety of hard combinatorial optimization problems (COPs). However they generally rely on a separate neural model, specialized and trained for each single problem. Any variation of a problem requires adjustment of its model and re-training from scratch. In this paper, we propose GOAL (for Generalist combinatorial Optimization Agent Learner), a generalist model capable of efficiently solving multiple COPs and which can be fine-tuned to solve new COPs. GOAL consists of a single backbone plus light-weight problem-specific adapters for input and output processing. The backbone is based on a new form of mixed-attention blocks which allows to handle problems defined on graphs with arbitrary combinations of node, edge and instance-level features. Additionally, problems which involve heterogeneous types of nodes or edges are handled through a novel multi-type transformer architecture, where the attention blocks are duplicated to attend the meaningful combinations of types while relying on the same shared parameters. We train GOAL on a set of routing, scheduling and classic graph problems and show that it is only slightly inferior to the specialized baselines while being the first multi-task model that solves a wide range of COPs. Finally we showcase the strong transfer learning capacity of GOAL by fine-tuning it on several new problems. Our code is available at https://github.com/naver/goal-co .
Geometry-aware RL for Manipulation of Varying Shapes and Deformable Objects
Authors: Tai Hoang; Huy Le; Philipp Becker; Vien Anh Ngo; Gerhard Neumann
Venue: ICLR 2025 (ICLR 2025 Oral)

Abstract: Manipulating objects with varying geometries and deformable objects is a major challenge in robotics. Tasks such as insertion with different objects or cloth hanging require precise control and effective modelling of complex dynamics. In this work, we frame this problem through the lens of a heterogeneous graph that comprises smaller sub-graphs, such as actuators and objects, accompanied by different edge types describing their interactions. This graph representation serves as a unified structure for both rigid and deformable objects tasks, and can be extended further to tasks comprising multiple actuators. To evaluate this setup, we present a novel and challenging reinforcement learning benchmark, including rigid insertion of diverse objects, as well as rope and cloth manipulation with multiple end-effectors. These tasks present a large search space, as both the initial and target configurations are uniformly sampled in 3D space. To address this issue, we propose a novel graph-based policy model, dubbed Heterogeneous Equivariant Policy (HEPi), utilizing $SE(3)$ equivariant message passing networks as the main backbone to exploit the geometric symmetry. In addition, by modeling explicit heterogeneity, HEPi can outperform Transformer-based and non-heterogeneous equivariant policies in terms of average returns, sample efficiency, and generalization to unseen objects. Our project page is available at https://thobotics.github.io/hepi.
Optimizing importance weighting in the presence of sub-population shifts
Authors: Floris Holstege; Bram Wouters; Noud Van Giersbergen; Cees Diks
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: A distribution shift between the training and test data can severely harm performance of machine learning models. Importance weighting addresses this issue by assigning different weights to data points during training. We argue that existing heuristics for determining the weights are suboptimal, as they neglect the increase of the variance of the estimated model due to the limited sample size of the training data. We interpret the optimal weights in terms of a bias-variance trade-off,  and  propose a bi-level optimization procedure in which the weights and model parameters are optimized simultaneously. We apply this framework to existing importance weighting techniques for last-layer retraining of deep neural networks in the presence of sub-population shifts and show empirically that optimizing weights significantly improves generalization performance.
Learning to Solve Differential Equation Constrained Optimization Problems
Authors: Vincenzo Di Vito Francesco; Mostafa Mohammadian; Kyri Baker; Ferdinando Fioretto
Venue: ICLR 2025 (ICLR 2025 Spotlight)

Abstract: Differential equations (DE) constrained optimization plays a critical role in numerous scientific and engineering fields, including energy systems, aerospace engineering, ecology, and finance, where optimal configurations or control strategies must be determined for systems governed by ordinary or stochastic differential equations. Despite its significance, the computational challenges associated with these problems have limited their practical use. To address these limitations, this paper introduces a learning-based approach to DE-constrained optimization that combines techniques from proxy optimization \citep{kotary2021end} and neural differential equations \citep{chen2019neural}. The proposed approach uses a dual-network architecture, with one approximating the control strategies, focusing on steady-state constraints, and another solving the associated DEs. 
This combination enables the approximation of optimal strategies while accounting for dynamic constraints in near real-time.
Experiments across problems in energy optimization and finance modeling show that this method provides full compliance with dynamic constraints and it produces results up to 25 times more precise than other methods which do not explicitly model the system's dynamic equations.
Auto-GDA: Automatic Domain Adaptation for Efficient Grounding Verification in Retrieval-Augmented Generation
Authors: Tobias Leemann; Periklis Petridis; Giuseppe Vietri; Dionysis Manousakas; Aaron Roth; Sergul Aydore
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: While retrieval-augmented generation (RAG) has been shown to enhance factuality of large language model (LLM) outputs, LLMs still suffer from hallucination, generating incorrect or irrelevant information. A common detection strategy involves prompting the LLM again to assess whether its response is grounded in the retrieved evidence, but this approach is costly. Alternatively, lightweight natural language inference (NLI) models for efficient grounding verification can be used at inference time. While existing pre-trained NLI models offer potential solutions, their performance remains subpar compared to larger models on realistic RAG inputs. RAG inputs are more complex than most datasets used for training NLI models and have characteristics specific to the underlying knowledge base, requiring adaptation of the NLI models to a specific target domain. Additionally, the lack of labeled instances in the target domain makes supervised domain adaptation, e.g., through fine-tuning, infeasible. To address these challenges, we introduce Automatic Generative Domain Adaptation (Auto-GDA). Our framework enables unsupervised domain adaptation through synthetic data generation.
Unlike previous methods that rely on handcrafted filtering and augmentation strategies, Auto-GDA employs an iterative process to continuously improve the quality of generated samples using weak labels from less efficient teacher models and discrete optimization to select the most promising augmented samples. Experimental results demonstrate the effectiveness of our approach, with models fine-tuned on synthetic data using Auto-GDA often surpassing the performance of the teacher model and reaching the performance level of LLMs at 10% of their computational cost.
Fast Uncovering of Protein Sequence Diversity from Structure
Authors: luca alessandro silva; Barthelemy Meynard-Piganeau; Carlo Lucibello; Christoph Feinauer
Venue: ICLR 2025 (ICLR 2025 Spotlight)

Abstract: We present InvMSAFold, an inverse folding method for generating protein sequences optimized for diversity and speed. For a given structure, InvMSAFold generates the parameters of a pairwise probability distribution over the space of sequences, capturing the amino acid covariances observed in Multiple Sequence Alignments (MSA) of homologous proteins. This allows for the efficient generation of highly diverse protein sequences while preserving structural and functional integrity.
We demonstrate that this increased diversity in sampled sequences translates into greater variability in biochemical properties, highlighting the exciting potential of our method for applications such as protein design. The orders of magnitude improvement in sampling speed compared to existing methods unlocks new possibilities for high-throughput in virtual screening.
Cross the Gap:  Exposing the Intra-modal Misalignment in CLIP via Modality Inversion
Authors: Marco Mistretta; Alberto Baldrati; Lorenzo Agnolucci; Marco Bertini; Andrew D. Bagdanov
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Pre-trained multi-modal Vision-Language Models like CLIP are widely used off-the-shelf for a variety of applications. In this paper, we show that the common practice of individually exploiting the text or image encoders of these powerful multi-modal models is highly suboptimal for intra-modal tasks like image-to-image retrieval. We argue that this is inherently due to the CLIP-style inter-modal contrastive loss that does not enforce any intra-modal constraints, leading to what we call intra-modal misalignment. To demonstrate this, we leverage two optimization-based modality inversion techniques that map representations from their input modality to the complementary one without any need for auxiliary data or additional trained adapters. We empirically show that, in the intra-modal tasks of image-to-image and text-to-text retrieval, approaching these tasks inter-modally significantly improves performance with respect to intra-modal baselines on more than fifteen datasets. Additionally, we demonstrate that approaching a native inter-modal task (e.g. zero-shot image classification) intra-modally decreases performance, further validating our findings. Finally, we show that incorporating an intra-modal term in the pre-training objective or narrowing the modality gap between the text and image feature embedding spaces helps reduce the intra-modal misalignment. The code is publicly available at: https://github.com/miccunifi/Cross-the-Gap.
Cross-Domain Offline Policy Adaptation with Optimal Transport and Dataset Constraint
Authors: Jiafei Lyu; Mengbei Yan; Zhongjian Qiao; Runze Liu; Xiaoteng Ma; Deheng Ye; Jing-Wen Yang; Zongqing Lu; Xiu Li
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: We explore cross-domain offline reinforcement learning (RL) where offline datasets from another domain can be accessed to facilitate policy learning. However, the underlying environments of the two datasets may have dynamics mismatches, incurring inferior performance when simply merging the data of two domains. Existing methods mitigate this issue by training domain classifiers, using contrastive learning methods, etc. Nevertheless, they still rely on a large amount of target domain data to function well. Instead, we address this problem by establishing a concrete performance bound of a policy given datasets from two domains. Motivated by the theoretical insights, we propose to align transitions in the two datasets using optimal transport and selectively share source domain samples, without training any neural networks. This enables reliable data filtering even given a few target domain data. Additionally, we introduce a dataset regularization term that ensures the learned policy remains within the scope of the target domain dataset, preventing it from being biased towards the source domain data. Consequently, we propose the Optimal Transport Data Filtering (dubbed OTDF) method and examine its effectiveness by conducting extensive experiments across various dynamics shift conditions (e.g., gravity shift), given limited target domain data. It turns out that OTDF exhibits superior performance on many tasks and dataset qualities, often surpassing prior strong baselines by a large margin.
BadRobot: Jailbreaking Embodied LLM Agents in the Physical World
Authors: Hangtao Zhang; Chenyu Zhu; Xianlong Wang; Ziqi Zhou; Changgan Yin; Minghui Li; Lulu Xue; Yichen Wang; Shengshan Hu; Aishan Liu; Peijin Guo; Leo Yu Zhang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Embodied AI represents systems where AI is integrated into physical entities. Multimodal Large Language Model (LLM), which exhibits powerful language understanding abilities, has been extensively employed in embodied AI by facilitating sophisticated task planning. However, a critical safety issue remains overlooked: could these embodied LLMs perpetrate harmful behaviors? In response, we introduce BadRobot, the first attack paradigm designed to jailbreak robotic manipulation, making embodied LLMs violate safety and ethical constraints through typical voice-based user-system interactions. Specifically, three vulnerabilities are exploited to achieve this type of attack: (i) manipulation of LLMs within robotic systems, (ii) misalignment between linguistic outputs and physical actions, and 
(iii) unintentional hazardous behaviors caused by world knowledge's flaws. Furthermore, we construct a benchmark of various malicious physical action queries to evaluate BadRobot's attack performance. Based on this benchmark, extensive experiments against existing prominent embodied LLM frameworks (e.g., Voxposer, Code as Policies, and ProgPrompt) demonstrate the effectiveness of our BadRobot. We emphasize that addressing this emerging vulnerability is crucial for the secure deployment of LLMs in robotics.

Warning: This paper contains harmful AI-generated language and aggressive actions.
Input Space Mode Connectivity in Deep Neural Networks
Authors: Jakub Vrabel; Ori Shem-Ur; Yaron Oz; David Krueger
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: We extend the concept of loss landscape mode connectivity to the input space of deep neural networks. Mode connectivity was originally studied within parameter space, where it describes the existence of low-loss paths between different solutions (loss minimizers) obtained through gradient descent. We present theoretical and empirical evidence of its presence in the input space of deep networks, thereby highlighting the broader nature of the phenomenon. We observe that different input images with similar predictions are generally connected, and for trained models, the path tends to be simple, with only a small deviation from being a linear path. Our methodology utilizes real, interpolated, and synthetic inputs created using the input optimization technique for feature visualization. We conjecture that input space mode connectivity in high-dimensional spaces is a geometric effect that takes place even in untrained models and can be explained through percolation theory. We exploit mode connectivity to obtain new insights about adversarial examples and demonstrate its potential for adversarial detection. Additionally, we discuss applications for the interpretability of deep networks.
CircuitFusion: Multimodal Circuit Representation Learning for Agile Chip Design
Authors: Wenji Fang; Shang Liu; Jing Wang; Zhiyao Xie
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: The rapid advancements of AI rely on the support of integrated circuits (ICs). However, the growing complexity of digital ICs makes the traditional IC design process costly and time-consuming. In recent years, AI-assisted IC design methods have demonstrated great potential, but most methods are task-specific or focus solely on the circuit structure in graph format, overlooking other circuit modalities with rich functional information. In this paper, we introduce CircuitFusion, the first multimodal and implementation-aware circuit encoder. It encodes circuits into general representations that support different downstream circuit design tasks. To learn from circuits, we propose to fuse three circuit modalities: hardware code, structural graph, and functionality summary. More importantly, we identify four unique properties of circuits: parallel execution, functional equivalent transformation, multiple design stages, and circuit reusability. Based on these properties, we propose new strategies for both the development and application of CircuitFusion: 1) During circuit preprocessing, utilizing the parallel nature of circuits, we split each circuit into multiple sub-circuits based on sequential-element boundaries, each sub-circuit in three modalities. It enables fine-grained encoding at the sub-circuit level. 2) During CircuitFusion pre-training, we introduce three self-supervised tasks that utilize equivalent transformations both within and across modalities. We further utilize the multi-stage property of circuits to align representation with ultimate circuit implementation. 3) When applying CircuitFusion to downstream tasks, we propose a new retrieval-augmented inference method, which retrieves similar known circuits as a reference for predictions. It improves fine-tuning performance and even enables zero-shot inference. Evaluated on five different circuit design tasks, CircuitFusion consistently outperforms the state-of-the-art supervised method specifically developed for every single task, demonstrating its generalizability and ability to learn circuits' inherent properties.
Accessing Vision Foundation Models via ImageNet-1K
Authors: Yitian Zhang; Xu Ma; Yue Bai; Huan Wang; Yun Fu
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Vision foundation models are renowned for the generalization ability due to massive training data. Nevertheless, they demand tremendous training resources, and the training data is often inaccessible, e.g., CLIP, DINOv2, posing great challenges to developing derivatives that could facilitate the research. In this work, we offer a very simple and general solution, named Proteus, to distill foundation models into smaller equivalents on ImageNet-1K without access to the original training data. Specifically, we remove the designs from conventional knowledge distillation settings that result in dataset bias and present three levels of training objectives, i.e., token, patch, and feature, to maximize the efficacy of knowledge transfer. In this manner, Proteus is trained at ImageNet-level costs with surprising ability, facilitating the accessibility of training foundation models for the broader research community. When leveraging DINOv2-g/14 as the teacher, Proteus-L/14 matches the performance of the Oracle method DINOv2-L/14 (142M training data) across 19 benchmarks and outperforms other vision foundation models including CLIP-L/14 (400M), OpenCLIP-L/14 (400M/2B) and SynCLR-L/14 (600M) with a significantly smaller training set of 1.2M images.
Binary Losses for Density Ratio Estimation
Authors: Werner Zellinger
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Estimating the ratio of two probability densities from a finite number of observations is a central machine learning problem. A common approach is to construct estimators using binary classifiers that distinguish observations from the two densities. However, the accuracy of these estimators depends on the choice of the binary loss function, raising the question of which loss function to choose based on desired error properties. For example, traditional loss functions, such as logistic or boosting loss, prioritize accurate estimation of small density ratio values over large ones, even though the latter are more critical in many applications.

In this work, we start with prescribed error measures in a class of Bregman divergences and characterize all loss functions that result in density ratio estimators with small error. Our characterization extends results on composite binary losses from Reid & Williamson (2010) and their connection to density ratio estimation as identified by Menon & Ong (2016). As a result, we obtain a simple recipe for constructing loss functions with certain properties, such as those that prioritize an accurate estimation of large density ratio values. Our novel loss functions outperform related approaches for resolving parameter choice issues of 11 deep domain adaptation algorithms in average performance across 484 real-world tasks including sensor signals, texts, and images.
Sports-Traj: A Unified Trajectory Generation Model for Multi-Agent Movement in Sports
Authors: Yi Xu; Yun Fu
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Understanding multi-agent movement is critical across various fields. The conventional approaches typically focus on separate tasks such as trajectory prediction, imputation, or spatial-temporal recovery. Considering the unique formulation and constraint of each task, most existing methods are tailored for only one, limiting the ability to handle multiple tasks simultaneously, which is a common requirement in real-world scenarios. Another limitation is that widely used public datasets mainly focus on pedestrian movements with casual, loosely connected patterns, where interactions between individuals are not always present, especially at a long distance, making them less representative of more structured environments. To overcome these limitations, we propose a Unified Trajectory Generation model, UniTraj, that processes arbitrary trajectories as masked inputs, adaptable to diverse scenarios in the domain of sports games. Specifically, we introduce a Ghost Spatial Masking (GSM) module, embedded within a Transformer encoder, for spatial feature extraction. We further extend recent State Space Models (SSMs), known as the Mamba model, into a Bidirectional Temporal Mamba (BTM) to better capture temporal dependencies. Additionally, we incorporate a Bidirectional Temporal Scaled (BTS) module to thoroughly scan trajectories while preserving temporal missing relationships. Furthermore, we curate and benchmark three practical sports datasets, Basketball-U, Football-U, and Soccer-U, for evaluation. Extensive experiments demonstrate the superior performance of our model. We hope that our work can advance the understanding of human movement in real-world applications, particularly in sports. Our datasets, code, and model weights are available here https://github.com/colorfulfuture/UniTraj-pytorch.
SWEb: A Large Web Dataset for the Scandinavian Languages
Authors: Tobias Norlund; Tim Isbister; Amaru Cuba Gyllensten; Paul Gabriel dos Santos; Danila Petrelli; Ariel Ekgren; Magnus Sahlgren
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: This paper presents the hitherto largest pretraining dataset for the Scandinavian languages: the Scandinavian WEb (SWEb), comprising over one trillion tokens. The paper details the collection and processing pipeline, and introduces a novel model-based text extractor that significantly reduces complexity in comparison with rule-based approaches. We also introduce a new cloze-style benchmark for evaluating language models in Swedish, and use this test to compare models trained on the SWEb data to models trained on FineWeb, with competitive results. All data, models and code are shared openly.