ICLR 2026 论文列表

International Conference on Learning Representations

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5,358篇论文

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  • Oral
    2244.2%
  • Poster
    5,13495.8%

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Property-Driven Protein Inverse Folding with Multi-Objective Preference Alignment

Junqi Liu, Xiaoyang Hou, Chence Shi, Xin Liu, Zhi Yang, Jian Tang

展开摘要

Protein sequence design must balance designability, defined as the ability to recover a target backbone, with multiple, often competing, developability properties such as solubility, thermostability, and expression. Existing approaches address these properties through post hoc mutation, inference-time biasing, or retraining on property-specific subsets, yet they are target dependent and demand substantial domain expertise or careful hyperparameter tuning. In this paper, we introduce ProtAlign, a multi-objective preference alignment framework that fine-tunes pretrained inverse folding models to satisfy diverse developability objectives while preserving structural fidelity. ProtAlign employs a semi-online Direct Preference Optimization strategy with a flexible preference margin to mitigate conflicts among competing objectives and constructs preference pairs using in silico property predictors. Applied to the widely used ProteinMPNN backbone, the resulting model MoMPNN enhances developability without compromising designability across tasks including sequence design for CATH 4.3 crystal structures, de novo generated backbones, and real-world binder design scenarios, making it an appealing framework for practical protein sequence design.

Poster
CircuitNet 3.0: A Multi-Modal Dataset with Task-Oriented Augmentation for AI-Driven Circuit Design

Mingjun Wang, Yihan Wen, Yuntao Lu, Fengrui Liu, Yuxiang Zhao, Boyu Han, Jianan Mu, Yibo Lin, Runsheng Wang, Bei Yu, Huawei Li

展开摘要

Integrated circuit (IC) designs require transforming high-level specifications into physical layouts, demanding extensive expertise and specialized tools, as well as months of time and numerous iterations. While Machine Learning (ML) has shown promise in various research domains, the lack of large-scale, open datasets limits its application in chip design. To address this limitation, we introduce CircuitNet 3.0, a large-scale, comprehensive, and open-source dataset curated to facilitate the evaluation of ML models on challenging timing and power prediction tasks. Starting with a diverse set of 8,659 validated open-source designs, we employ a systematic framework to generate over 15,000 instances. Through specialized syntax-tree mutation strategies and principled, task-oriented filtering methodology, we enrich each design with multi-modal information spanning multiple design stages, including complete design flow documentation, register-transfer-level (RTL) designs and corresponding netlists, detailed physical layouts, and comprehensive performance metrics. The experimental results convincingly demonstrate that ML models leveraging multi-stage, multi-modal circuit representations significantly improve performance over existing open-source datasets in electronic design automation (EDA) tasks, paving the way for efficient and accessible circuit representation learning. The dataset and codes are available in https://anonymous.4open.science/r/ICLR26-CircuitNet3-272B.

Poster
RankLLM: Weighted Ranking of LLMs by Quantifying Question Difficulty

Xingjian Hu, Ziqian Zhang, Yue Huang, Kai Zhang, Ruoxi Chen, Yixin Liu, Qingsong Wen, Kaidi Xu, Xiangliang Zhang, Neil Zhenqiang Gong, Lichao Sun

展开摘要

Benchmarks establish a standardized evaluation framework to systematically assess the performance of large language models (LLMs), facilitating objective comparisons and driving advancements in the field. However, existing benchmarks fail to differentiate question difficulty, limiting their ability to effectively distinguish models' capabilities. To address this limitation, we propose RankLLM, a novel framework designed to quantify both question difficulty and model competency. RankLLM introduces difficulty as the primary criterion for differentiation, enabling a more fine-grained evaluation of LLM capabilities. RankLLM's core mechanism facilitates bidirectional score propagation between models and questions. The core intuition of RankLLM is that a model earns a competency score when it correctly answers a question, while a question's difficulty score increases when it challenges a model. Using this framework, we evaluate 30 models on 35,550 questions across multiple domains. RankLLM achieves 90\% agreement with human judgments and consistently outperforms strong baselines such as IRT. It also exhibits strong stability, fast convergence, and high computational efficiency, making it a practical solution for large-scale, difficulty-aware LLM evaluation.

Poster
Reward Model Routing in Alignment

Xinle Wu, Yao Lu

展开摘要

Reinforcement learning from human or AI feedback (RLHF/RLAIF) has become the standard paradigm for aligning large language models (LLMs). However, most pipelines rely on a single reward model (RM), limiting alignment quality and risking overfitting. Recent work explores RM routing—dynamically selecting an RM from a candidate pool to exploit complementary strengths while maintaining \(O(1)\) RM calls—but existing methods suffer from cold-start and insufficient exploration. We propose {\name}, a hybrid routing framework that combines offline RM strengths learning with online Bayesian selection. In the offline stage, a multi-task router is trained on preference data to estimate per-RM reliability. In the online stage, a Bayesian Thompson sampling router performs per-query RM selection, initializing RM-specific weight vectors with offline embeddings as Gaussian priors and adaptively updating their posteriors with online rewards to adapt to the evolving policy distribution. Extensive experiments on instruction-following (AlpacaEval-2, Arena-Hard, MT-Bench) and reasoning (GSM8K, MMLU) benchmarks show that {\name} consistently outperforms individual RMs, RM ensembling, and existing routing methods.

Poster
Robust Multi-Objective Controlled Decoding of Large Language Models

Seongho Son, William Bankes, Sangwoong Yoon, Shyam Sundhar Ramesh, Xiaohang Tang, Ilija Bogunovic

展开摘要

We introduce Robust Multi-Objective Decoding (RMOD), a novel inference-time algorithm that robustly aligns Large Language Models (LLMs) to multiple human objectives (e.g., instruction-following, helpfulness, safety) by maximizing the worst-case rewards. RMOD formulates the robust decoding problem as a maximin two-player game between adversarially computed reward weights and the sampling policy, solvable through a Nash equilibrium. We demonstrate that this game reduces to a convex optimization problem to identify the worst-case reward weights, with the optimal sampling policy analytically derived. For practical applications, we propose an efficient algorithm of RMOD tailored for contemporary LLMs, introducing minimal computational overhead compared to standard non-robust Controlled Decoding methods. Experimental results across a range of popular alignment datasets with up to 10 objectives show the effectiveness of RMOD and its distilled version, consistently outperforming baselines in worst-case rewards and win rates.

Poster
Multi-Condition Conformal Selection

Qingyang Hao, Wenbo Liao, Bingyi Jing, Hongxin Wei

展开摘要

Selecting high-quality candidates from large-scale datasets is critically important in resource-constrained applications such as drug discovery, precision medicine, and the alignment of large language models. While conformal selection methods offer a rigorous solution with False Discovery Rate (FDR) control, their applicability is confined to single-threshold scenarios (i.e., y > c) and overlooks practical needs for multi-condition selection, such as conjunctive or disjunctive conditions. In this work, we propose the Multi-Condition Conformal Selection (MCCS) algorithm, which extends conformal selection to scenarios with multiple conditions. In particular, we introduce a novel nonconformity score with regional monotonicity for conjunctive conditions and a global Benjamini–Hochberg (BH) procedure for disjunctive conditions, thereby establishing finite-sample FDR control with theoretical guarantees. The integration of these components enables the proposed method to achieve rigorous FDR-controlled selection in various multi-condition environments. Extensive experiments validate the superiority of MCCS over baselines, its generalizability across diverse condition combinations, different real-world modalities, and multi-task scalability.

Poster
GoalRank: Group-Relative Optimization for a Large Ranking Model

Kaike Zhang, Xiaobei Wang, Shuchang Liu, HailanYang, Xiang Li, Lantao Hu, Han Li, Qi Cao, Fei Sun, Kun Gai

展开摘要

Mainstream ranking approaches typically follow a Generator–Evaluator two-stage paradigm, where a generator produces candidate lists and an evaluator selects the best one. Recent work has attempted to enhance performance by expanding the number of candidate lists, for example, through multi-generator settings. However, ranking involves selecting a recommendation list from a combinatorially large space, simply enlarging the candidate set remains ineffective, and performance gains quickly saturate. At the same time, recent advances in large recommendation models have shown that end-to-end one-stage models can achieve promising performance with the expectation of scaling laws. Motivated by this, we revisit ranking from a generator-only one-stage perspective. We theoretically prove that, for any (finite Multi-)Generator–Evaluator model, there always exists a generator-only model that achieves strictly smaller approximation error to the optimal ranking policy, while also enjoying a scaling law as its size increases. Building on this result, we derive an evidence upper bound of the one-stage optimization objective, from which we find that one can leverage a reward model trained on real user feedback to construct a reference policy in a group-relative manner. This reference policy serves as a practical surrogate of the optimal policy, enabling effective training of a large generator-only ranker. Based on these insights, we propose GoalRank, a generator-only ranking framework. Extensive offline experiments on public benchmarks and large-scale online A/B tests demonstrate that GoalRank consistently outperforms state-of-the-art methods.

Poster
AdaRank: Adaptive Rank Pruning for Enhanced Model Merging

Chanhyuk Lee, Jiho Choi, Chanryeol Lee, Donggyun Kim, Seunghoon Hong

展开摘要

Model merging has emerged as a promising approach for unifying independently fine-tuned models into an integrated framework, significantly enhancing computational efficiency in multi-task learning. Recently, several SVD-based techniques have been introduced to exploit low-rank structures for enhanced merging, but their reliance on heuristically designed rank selection often leads to inter-task interference and suboptimal performance. In this paper, we propose AdaRank, a model merging framework that replaces this heuristic selection by adaptively selecting the beneficial singular components of task vectors to merge multiple models. We first show empirically that (i) selecting only the top singular components of task vectors can cause critical interference with other tasks, and (ii) assigning fixed ranks does not align with the varying complexity of tasks and layers. AdaRank addresses both issues by adapting per-component masks, indicating the selection of the component, to the unlabeled test data with entropy minimization. Our experimental findings show that AdaRank consistently improves existing merging methods across diverse backbones from different modalities, largely narrowing the performance gap against individually fine-tuned models.

Poster
Expressiveness of Multi-Neuron Convex Relaxations in Neural Network Certification

Yuhao Mao, Yani Zhang, Martin Vechev

展开摘要

Neural network certification methods heavily rely on convex relaxations to provide robustness guarantees. However, these relaxations are often imprecise: even the most accurate single-neuron relaxation is incomplete for general ReLU networks, a limitation known as the *single-neuron convex barrier*. While multi-neuron relaxations have been heuristically applied to address this issue, two central questions arise: (i) whether they overcome the convex barrier, and if not, (ii) whether they offer theoretical capabilities beyond those of single-neuron relaxations. In this work, we present the first rigorous analysis of the expressiveness of multi-neuron relaxations. Perhaps surprisingly, we show that they are inherently incomplete, even when allocated sufficient resources to capture finitely many neurons and layers optimally. This result extends the single-neuron barrier to a *universal convex barrier* for neural network certification. On the positive side, we show that completeness can be achieved by either (i) augmenting the network with a polynomial number of carefully designed ReLU neurons or (ii) partitioning the input domain into convex sub-polytopes, thereby distinguishing multi-neuron relaxations from single-neuron ones which are unable to realize the former and have worse partition complexity for the latter. Our findings establish a foundation for multi-neuron relaxations and point to new directions for certified robustness, including training methods tailored to multi-neuron relaxations and verification methods with multi-neuron relaxations as the main subroutine.

Poster
Scaling Multi-Task Bayesian Optimization with Large Language Models

Yimeng Zeng, Natalie Maus, Haydn Thomas Jones, Jeffrey Tao, Fangping Wan, Marcelo Der Torossian Torres, Cesar de la Fuente-Nunez, Ryan Marcus, Osbert Bastani, Jacob R. Gardner

展开摘要

In multi-task Bayesian optimization, the goal is to leverage experience from optimizing existing tasks to improve the efficiency of optimizing new ones. While approaches using multi-task Gaussian processes or deep kernel transfer exist, the performance improvement is marginal when scaling beyond a moderate number of tasks. We introduce **BOLT**, an initialization-only transfer strategy that distills prior BO runs into an LLM which proposes candidates for new tasks, while the surrogate at test time remains single-task. The LLM is periodically fine-tuned on top solutions from completed runs, creating a closed loop where better BO outputs yield better initializations over time. This decoupled design scales to roughly 1500 tasks without the saturation observed for shared-surrogate MTBO and adds only a small, amortized overhead relative to the BO inner loops. We evaluate on two domains: database query optimization and antimicrobial peptide design. We demonstrate that LLM-generated initializations steadily improve and accelerate BO, and with sufficient fine-tuning, a few LLM samples often match or surpass full ''from-scratch'' BO with far fewer oracle calls.

Poster
Discovering Novel LLM Experts via Task-Capability Coevolution

Andrew Dai, Boris Meinardus, Ciaran Regan, Yingtao Tian, Yujin Tang

展开摘要

Frontier model developers aim to train models continually to possess emergent, diverse capabilities. To extend capabilities, the current pre-training and post-training paradigm requires manually starting training runs with static datasets or reward functions every time. Addressing this limitation, our work pursues the insight that open-endedness (via the coevolution of models and tasks) can discover models with increasingly novel skills in a single run. We introduce a new model development framework that extends coevolution to large language model (LLM) discovery, open-ended \textit{Assessment Coevolving with Diverse Capabilities} (AC/DC). AC/DC evolves both LLMs via model merging and natural language tasks via synthetic data generation. AC/DC discovers growing archives of LLMs that surpass the capabilities of larger LLMs while taking up less GPU memory. In particular, our LLM populations achieve a broader Coverage of expertise than other curated models or baselines on downstream benchmarks, without \textit{any} explicit benchmark optimization. Furthermore, AC/DC improves Coverage over time, continually innovates on tasks and models, and improves performance in multi-agent best-of-N selection. Our findings highlight the potential of coevolution as a means of discovering broader sets of capabilities from base LLMs. Overall, AC/DC brings us one step closer to a profoundly new paradigm of LLM development, where continual improvements to the diversity of model capabilities can be accelerated by leveraging existing models as stepping stones to increasingly powerful models.

Poster
EquAct: An SE(3)-Equivariant Multi-Task Transformer for 3D Robotic Manipulation

Xupeng Zhu, Yu Qi, Yizhe Zhu, Robin Walters, Robert Platt

展开摘要

Multi-task manipulation policy often builds on transformer's ability to jointly process language instructions and 3D observations in a shared embedding space. However, real-world tasks frequently require robots to generalize to novel 3D object poses. Policies based on shared embedding break geometric consistency and struggle in 3D generation. To address this issue, we propose EquAct, which is theoretically guaranteed to generalize to novel 3D scene transformations by leveraging SE(3) equivariance shared across both language, observations, and action. EquAct makes two key contributions: (1) an efficient SE(3)-equivariant point cloud-based U-net with spherical Fourier features for policy reasoning, and (2) SE(3)-invariant Feature-wise Linear Modulation (iFiLM) layers for language conditioning. Finally, EquAct demonstrates strong spatial generalization ability and achieves state-of-the-art across $18$ RLBench tasks with both SE(3) and SE(2) scene perturbations, different amounts of training data, and on $4$ physical tasks.

Poster
Diagnosing Failures in Generalization from Task-Relevant Representational Geometry

Chi-Ning Chou, Artem Kirsanov, Yao-Yuan Yang, SueYeon Chung

展开摘要

Generalization—the ability to perform well beyond the training context—is a hallmark of biological and artificial intelligence, yet anticipating unseen failures remains a central challenge. Conventional approaches often take a bottom-up mechanistic route by reverse-engineering interpretable features or circuits to build explanatory models. However, they provide little top-down guidance such as system-level measurements that predict and prevent failures. Here we propose a complementary diagnostic paradigm for studying generalization failures. Rather than mapping out detailed internal mechanisms, we use task-relevant measures to probe structure–function links, identify prognostic indicators, and test predictions in real-world settings. In image classification, we find that task-relevant geometric properties of in-distribution (ID) object manifolds consistently signal poor out-of-distribution (OOD) generalization. In particular, reductions in two geometric measures—effective manifold dimensionality and utility—predict weaker OOD performance across diverse architectures, optimizers, and datasets. We apply this finding to transfer learning with ImageNet-pretrained models, each available with multiple weight variants. We consistently find that the same geometric patterns predict OOD transfer performance more reliably than ID accuracy. This work demonstrates that representational geometry can expose hidden vulnerabilities, offering more robust guidance for model selection.

Poster
Domain Expansion: A Latent Space Construction Framework for Multi-Task Learning

Chi-Yao Huang, Khoa Vo, Aayush Atul Verma, Duo Lu, Yezhou Yang

展开摘要

Training a single network with multiple objectives often leads to conflicting gradients that degrade shared representations, forcing them into a compromised state that is suboptimal for any single task—a problem we term latent representation collapse. We introduce Domain Expansion, a framework that prevents these conflicts by restructuring the latent space itself. Our framework uses a novel orthogonal pooling to construct a latent space where each objective is assigned to a mutually orthogonal subspace. We validate our approach on the ShapeNet benchmark, simultaneously training a model for object classification and pose estimation. Our experiments demonstrate that this structure not only prevents collapse but also yields an explicit, interpretable, and compositional latent space where concepts can be directly manipulated.

Poster
Navigating the Accuracy-Size Trade-Off with Flexible Model Merging

Akash Dhasade, Divyansh Jhunjhunwala, Milos Vujasinovic, Gauri Joshi, Anne-Marie Kermarrec

展开摘要

Model merging has emerged as an efficient method to combine multiple single-task fine-tuned models. The merged model can enjoy multi-task capabilities without expensive training. While promising, merging into a single model often suffers from an accuracy gap with respect to individual fine-tuned models. On the other hand, deploying all individual fine-tuned models incurs high storage costs. We propose FlexMerge, a novel data-free model merging framework that: (a) flexibly generates merged models of varying sizes, spanning the full spectrum from a single merged model to retaining all individual fine-tuned models; and (b) supports multiple merging algorithms in a unified framework. Using FlexMerge, we systematically characterize the accuracy–size trade-off of different algorithms. Our study reveals two key findings: first, even modestly larger merged models can yield steep accuracy gains (up to 13.5% when just doubling the size); second, algorithm rankings are not consistent as size increases, with some methods overtaking others beyond the one-model regime. These results uncover a new design dimension for model merging: developing and comparing algorithms across the full spectrum of sizes rather than only at the single-model limit. Extensive experiments on vision and NLP benchmarks, with up to 30 tasks, confirm the generality and practicality of FlexMerge.

Poster
Uncover Underlying Correspondence for Robust Multi-view Clustering

Haochen Zhou, Guofeng Ding, Mouxing Yang, Peng Hu, Yijie Lin, Xi Peng

展开摘要

Multi-view clustering (MVC) aims to group unlabeled data into semantically meaningful clusters by leveraging cross-view consistency. However, real-world datasets collected from the web often suffer from noisy correspondence (NC), which breaks the consistency prior and results in unreliable alignments. In this paper, we identify two critical forms of NC that particularly harm clustering: i) category-level mismatch, where semantically consistent samples from the same class are mistakenly treated as negatives; and ii) sample-level mismatch, where collected cross-view pairs are misaligned and some samples may even lack any valid counterpart. To address these challenges, we propose \textbf{CorreGen}, a generative framework that formulates noisy correspondence learning in MVC as maximum likelihood estimation over underlying cross-view correspondences. The objective is elegantly solved via an Expectation–Maximization algorithm: in the E-step, soft correspondence distributions are inferred across views, capturing class-level relations while adaptively down-weighting noisy or unalignable samples through GMM-guided marginals; in the M-step, the embedding network is updated to maximize the expected log-likelihood. Extensive experiments on both synthetic and real-world noisy datasets demonstrate that our method significantly improves clustering robustness. The code will be released upon acceptance.

Oral
Automatic Stage Lighting Control: Is it a Rule-Driven Process or Generative Task?

Zijian Zhao, Dian Jin, Zijing Zhou, Xiaoyu Zhang

展开摘要

Stage lighting is a vital component in live music performances, shaping an engaging experience for both musicians and audiences. In recent years, Automatic Stage Lighting Control (ASLC) has attracted growing interest due to the high costs of hiring or training professional lighting engineers. However, most existing ASLC solutions only classify music into limited categories and map them to predefined light patterns, resulting in formulaic and monotonous outcomes that lack rationality. To address this gap, this paper presents Skip-BART, an end-to-end model that directly learns from experienced lighting engineers and predict vivid, human-like stage lighting. To the best of our knowledge, this is the first work to conceptualize ASLC as a generative task rather than merely a classification problem. Our method adapts the BART model to take audio music as input and produce light hue and value (intensity) as output, incorporating a novel skip connection mechanism to enhance the relationship between music and light within the frame grid. To address the lack of available datasets, we create the first stage lighting dataset, along with several pre-training and transfer learning techniques to improve model training with limited data. We validate our method through both quantitative analysis and an human evaluation, demonstrating that Skip-BART outperforms conventional rule-based methods across all evaluation metrics and shows only a limited gap compared to real lighting engineers. The self-collected dataset, code, and trained model parameters of this paper are provided at https://github.com/RS2002/Skip-BART .

Poster
Neural Multi-Objective Combinatorial Optimization for Flexible Job Shop Scheduling Problems

Igor G. Smit, Yaoxin Wu, Pavel Troubil, Yingqian Zhang, Wim P.M. Nuijten

展开摘要

Neural combinatorial optimization (NCO) has made significant advances in applying deep learning techniques to efficiently and effectively solve single-objective flexible job shop scheduling problems (FJSPs). However, the more practical multi-objective FJSPs (MOFJSPs) remain underexplored, limiting the applicability of NCO in multi-criteria decision-making scenarios. In this paper, we propose a decomposition-based NCO method to solve MOFJSPs. We present the dual conditional attention network (DCAN), a neural network architecture that takes the objective preferences along with the problem instance, aiming to learn adaptable policies over the preferences. By decomposing an MOFJSP into a set of subproblems with different preferences, the learned DCAN policies generate a set of solutions that reflect the corresponding trade-offs. We customize the Proximal Policy Optimization algorithm based on decomposition to effectively train the policy network for multiple objectives and define the state and reward based on combinations of different objectives. Extensive results showcase that our approach outperforms traditional multi-objective optimization methods and generalizes well across diverse types of problem instances.

Poster
SwiftTS: A Swift Selection Framework for Time Series Pre-trained Models via Multi-task Meta-Learning

Tengxue Zhang, Biao Ouyang, Yang Shu, Xinyang Chen, Chenjuan Guo, Bin Yang

展开摘要

Pre-trained models exhibit strong generalization to various downstream tasks. However, given the numerous models available in the model hub, identifying the most suitable one by individually fine-tuning is time-consuming. In this paper, we propose \textbf{SwiftTS}, a swift selection framework for time series pre-trained models. To avoid expensive forward propagation through all candidates, SwiftTS adopts a learning-guided approach that leverages historical dataset-model performance pairs across diverse horizons to predict model performance on unseen datasets. It employs a lightweight dual-encoder architecture that embeds time series and candidate models with rich characteristics, computing patchwise compatibility scores between data and model embeddings for efficient selection. To further enhance the generalization across datasets and horizons, we introduce a horizon-adaptive expert composition module that dynamically adjusts expert weights, and the transferable cross-task learning with cross-dataset and cross-horizon task sampling to enhance out-of-distribution (OOD) robustness. Extensive experiments on 14 downstream datasets and 8 pre-trained models demonstrate that SwiftTS achieves state-of-the-art performance in time series pre-trained model selection. The code and datasets are available at \href{}{https://anonymous.4open.science/r/SwiftTS-395C}.

Poster
DisTaC: Conditioning Task Vectors via Distillation for Robust Model Merging

Kotaro Yoshida, Yuji Naraki, Takafumi Horie, Ryotaro Shimizu, Ioannis Mitliagkas, Hiroki Naganuma

展开摘要

Model merging has emerged as an efficient and flexible paradigm for multi-task learning, with numerous methods being proposed in recent years. However, these state-of-the-art techniques are typically evaluated on benchmark suites that are highly favorable to model merging, and their robustness in more realistic settings remains largely unexplored. In this work, we first investigate the vulnerabilities of model-merging methods and pinpoint the source-model characteristics that critically underlie them. Specifically, we identify two factors that are particularly harmful to the merging process: (1) disparities in task vector norms, and (2) the low confidence of the source models. To address this issue, we propose **DisTaC** (**Dis**tillation for **Ta**sk vector **C**onditioning), a novel method that pre-conditions these problematic task vectors before the merge. DisTaC leverages knowledge distillation to adjust a task vector's norm and increase source-model confidence while preserving its essential task-specific knowledge. Our extensive experiments demonstrate that by pre-conditioning task vectors with DisTaC, state-of-the-art merging techniques can successfully integrate models that exhibit these harmful traits, where they would otherwise fail, and achieve significant performance gains.

Poster