ICLR 2026 论文列表

Automated molecular structure elucidation remains challenging, as existing approaches often depend on pre-compiled databases or restrict themselves to single spectroscopic modalities. Here we introduce **SpectraLLM**, a large language model that performs end-to-end structure prediction by reasoning over one or multiple spectra. Unlike conventional spectrum-to-structure pipelines, SpectraLLM represents both continuous (IR, Raman, UV-Vis, NMR) and discrete (MS) modalities in a shared language space, enabling it to capture substructural patterns that are complementary across different spectral types. We pretrain and fine-tune the model on small-molecule domains and evaluate it on four public benchmark datasets. SpectraLLM achieves state-of-the-art performance, substantially surpassing single-modality baselines. Moreover, it demonstrates strong robustness in unimodal settings and further improves prediction accuracy when jointly reasoning over diverse spectra, establishing a scalable paradigm for language-based spectroscopic analysis.

We present *modal aphasia*, a systematic dissociation in which current unified multimodal models accurately memorize concepts visually but fail to articulate them in writing, despite being trained on images and text simultaneously. For one, we show that leading frontier models can generate near-perfect reproductions of iconic movie artwork, but confuse crucial details when asked for textual descriptions. We corroborate those findings through controlled experiments on synthetic datasets in multiple architectures. Our experiments confirm that modal aphasia reliably emerges as a fundamental property of current unified multimodal models, not just as a training artifact. In practice, modal aphasia can introduce vulnerabilities in AI safety frameworks, as safeguards applied to one modality may leave harmful concepts accessible in other modalities. We demonstrate this risk by showing how a model aligned solely on text remains capable of generating unsafe images.

The pretrain-finetuning paradigm has achieved notable success in graph learning. Moreover, merging models fine-tuned on different tasks to enable a parameter-efficient model with multi-task capabilities is gaining increasing attention for its practicality. However, existing model merging methods, such as weight averaging and task arithmetic, struggle to generalize well to graph structures and Graph Neural Network (GNN) models due to the unique structural heterogeneity of graph data. In this paper, we propose an innovative graph model merging framework called G-Merging for merging multiple task-specific fine-tuned GNN models. G-Merging first employs task arithmetic to coarsely merge graph models, capturing shared cross-task knowledge. Second, it introduces a Topology-aware Wasserstein Distance (TWD) loss to train lightweight task adapters, preserving domain-specific graph patterns via aligning the embeddings of merged and fine-tuned models. Third, G-Merging integrates the adapters into a training-free, topology-aware router within a mixture-of-experts (MoE) architecture, dynamically routing input graphs to task-specific adapters based on structural similarity, thereby mitigating conflicts and enhancing knowledge sharing. Extensive experiments on 8 graph downstream datasets demonstrate the effectiveness of G-Merging, showing impressive performance close to or exceeding individual finetuned models while improving parameters and training efficiency. Our code is available at https://anonymous.4open.science/r/G-Merging-D515

Recently, significant breakthroughs have been made in all-in-one image restoration (AiOIR), which can handle multiple restoration tasks with a single model. However, existing methods typically focus on a specific image domain, such as natural scene, medical imaging, or remote sensing. In this work, we aim to extend AiOIR to multiple domains and propose the first multi-domain all-in-one image restoration method, DATPRL-IR, based on our proposed Domain-Aware Task Prompt Representation L}earning. Specifically, we first construct a task prompt pool containing multiple task prompts, in which task-related knowledge is implicitly encoded. For each input image, the model adaptively selects the most relevant task prompts and composes them into an instance-level task representation via a prompt composition mechanism (PCM). Furthermore, to endow the model with domain awareness, we introduce another domain prompt pool and distill domain priors from multimodal large language models into the domain prompts. PCM is utilized to combine the adaptively selected domain prompts into a domain representation for each input image. Finally, the two representations are fused to form a domain-aware task prompt representation which can make full use of both specific and shared knowledge across tasks and domains to guide the subsequent restoration process. Extensive experiments demonstrate that our DATRL-IR significantly outperforms existing SOTA image restoration methods, while exhibiting strong generalization capabilities. We believe that this work provides a new research paradigm and represents a step towards more unified image restoration.

Model merging has recently emerged as a lightweight alternative to ensembling, combining multiple fine-tuned models into a single set of parameters with no additional training overhead. Yet, existing merging methods fall short of matching the full accuracy of separately fine-tuned endpoints. We present MASS (MoErging through Adaptive Subspace Selection), a new approach that closes this gap by unifying multiple fine-tuned models while retaining near state-of-the-art performance across tasks. Building on the low-rank decomposition of per-task updates, MASS stores only the most salient singular components for each task and merges them into a shared model. At inference time, a non-parametric, data-free router identifies which subspace (or combination thereof) best explains an input's intermediate features and activates the corresponding task-specific block. This procedure is fully training-free and introduces only a two-pass inference overhead plus a ~2 storage factor compared to a single pretrained model, irrespective of the number of tasks. We evaluate MASS on CLIP-based image classification using ViT-B-16, ViT-B-32 and ViT-L-14 for benchmarks of 8, 14 and 20 tasks respectively, establishing a new state-of-the-art. Most notably, MASS recovers up to ~98% of the average accuracy of individual fine-tuned models, making it a practical alternative to ensembling at a fraction of the storage cost.

When a new release of a foundation model is published, practitioners typically need to repeat fine-tuning, even if the same task was already tackled in the previous version. A promising alternative is to reuse the parameter changes (i.e., task vectors) that capture how a model adapts to a specific task. However, these vectors often fail to transfer across different pre-trained models because their parameter spaces are misaligned. In this work, we show that successful transfer depends strongly on the gradient-sign structure of the new model. Based on this insight, we propose GradFix, which approximates the ideal sign structure and leverages it to transfer knowledge using only a handful of labeled samples. Notably, this requires no additional fine-tuning: we only compute a few target-model gradients without parameter updates and mask the source task vector accordingly. This yields an update that is locally aligned with the target loss landscape, effectively rebasing the task vector onto the new pre-training. We provide a theoretical guarantee that our method ensures first-order descent. Empirically, we demonstrate significant performance gains on vision and language benchmarks, consistently outperforming naive task vector addition and few-shot fine-tuning. We further show that transporting task vectors improves multi-task and multi-source model merging. Code is available at https://github.com/fillo-rinaldi/GradFix.

Model merging aims to integrate multiple independently fine-tuned expert models into a single model while preserving the knowledge of all experts. However, existing approaches mainly address parameter conflicts at the merging stage and overlook the role of the fine-tuning process, which often leads to significant post-merge performance degradation. To address this limitation, we propose a novel merging-aware optimizer (abbreviated as MergOPT) that injects principled merge-induced parameter shifts into the weight update steps so that the fine-tuned model exhibits a more stable loss landscape under subsequent merging operations. Specifically, we first formulate model merging as a distributionally robust optimization problem in the weight space: the parameters of other experts to be merged are viewed as adversarial merge-offsets, and fine-tuning adapts to the worst-case merging scenario. Building on this formulation, we analyze the distribution of parameter updates and the effects of merging hyperparameters, from which we derive a merging-guided feasible region for weight shifts. Finally, extensive experiments across four large language models (LLMs) and one vision model show that our approach consistently outperforms standard fine-tuning, yielding an average relative gain of 3.5\% and a maximum gain of 9.5\% across four merging strategies when merging seven experts.

Featurizing odorants to enable robust prediction of their properties is difficult due to the complex activation patterns that odorants evoke in the olfactory system. Structurally similar odorants can elicit distinct activation patterns in both the sensory periphery (i.e., at the receptor level) and downstream brain circuits (i.e., at a perceptual level). Despite efforts to design or discover features for odorants to better predict how they activate the olfactory system, we lack a universally accepted way to featurize odorants. In this work, we demonstrate that feature-based approaches that rely on pre-trained foundation models $\textit{do not}$ significantly outperform classical hand-designed features, but that targeted foundation model fine-turning can increase model performance beyond these limits. To show this, we introduce a new model that creates olfaction-specific representations: $\textbf{L}$oRA-based $\textbf{O}$dorant-$\textbf{R}$eceptor $\textbf{A}$ffinity prediction with $\textbf{CROSS}$-attention ($\textbf{LORAX}$). We compare existing chemical foundation model representations to hand-designed physicochemical descriptors using feature-based methods and identify large information overlap between these representations, highlighting the necessity of fine-tuning to generate novel and superior odorant representations. We show that LORAX produces a feature space more closely aligned with olfactory neural representation, enabling it to outperform existing models on predictive tasks.

Multi-task Vehicle Routing Problems (VRPs) aim to minimize routing costs while satisfying diverse constraints. Existing solvers typically adopt a unified reinforcement learning (RL) framework to learn generalizable patterns across tasks. However, they often overlook the constraint and node dynamics during the decision process, making the model fail to accurately react to the current context. To address this limitation, we propose Chain-of-Context Learning (CCL), a novel framework that progressively captures the evolving context to guide fine-grained node adaptation. Specifically, CCL constructs step-wise contextual information via a Relevance-Guided Context Reformulation (RGCR) module, which adaptively prioritizes salient constraints. This context then guides node updates through a Trajectory-Shared Node Re-embedding (TSNR) module, which aggregates shared node features from all trajectories' contexts and uses them to update inputs for the next step. By modeling evolving preferences of the RL agent, CCL captures step-by-step dependencies in sequential decision-making. We evaluate CCL on 48 diverse VRP variants, including 16 in-distribution and 32 out-of-distribution (with unseen constraints) tasks. Experimental results show that CCL performs favorably against the state-of-the-art baselines, achieving the best performance on all in-distribution tasks and the majority of out-of-distribution tasks.

Learning the dynamics of a process given sampled observations at several time points is an important but difficult task in many scientific applications. When no ground-truth trajectories are available, but one has only snapshots of data taken at discrete time steps, the problem of modelling the dynamics, and thus inferring the underlying trajectories, can be solved by multi-marginal generalisations of flow matching algorithms. This paper proposes a novel flow matching method that overcomes the limitations of existing multi-marginal trajectory inference algorithms. Our proposed method, ALI-CFM, uses a GAN-inspired adversarial loss to fit neurally parametrised interpolant curves between source and target points such that the marginal distributions at intermediate time points are close to the observed distributions. The resulting interpolants are smooth trajectories that, as we show, are unique under mild assumptions. These interpolants are subsequently marginalised by a flow matching algorithm, yielding a trained vector field for the underlying dynamics. We showcase the versatility and scalability of our method by outperforming the existing baselines on spatial transcriptomics and cell tracking datasets, while performing on par with them on single-cell trajectory prediction.

The bird’s-eye view (BEV) representation enables multi-sensor features to be fused within a unified space, serving as the primary approach for achieving comprehensive multi-task perception. However, the discrete grid representation of BEV leads to significant detail loss and limits feature alignment and cross-modal information interaction in multimodal fusion perception. In this work, we break from the conventional BEV paradigm and propose a new universal framework for multi-task multi-modal fusion based on 3D Gaussian representation. This approach naturally unifies multi-modal features within a shared and continuous 3D Gaussian space, effectively preserving edge and fine texture details. To achieve this, we design a novel forward-projection-based multi-modal Gaussian initialization module and a shared cross-modal Gaussian encoder that iteratively updates Gaussian properties based on an attention mechanism. GaussianFusion is inherently a task-agnostic model, with its unified Gaussian representation naturally supporting various 3D perception tasks. Extensive experiments demonstrate the generality and robustness of GaussianFusion. On the nuScenes dataset, it outperforms the 3D object detection baseline BEVFusion by 2.6 NDS. Its variant surpasses GaussFormer on 3D semantic occupancy with 1.55 mIoU improvement while using only 30% of the Gaussians and achieving a 450% speedup.

Protein structure is central to biological function, and enabling multimodal protein models requires joint reasoning over sequence, structure, and function. A key barrier is the lack of principled protein structure tokenizers (PSTs): existing approaches fix token size or rely on continuous vector codebooks, limiting interpretability, multi-scale control, and transfer across architectures. We introduce GeoBPE, a geometry-grounded PST that transforms continuous, noisy, multi-scale backbone conformations into discrete ``sentences'' of geometry while enforcing global constraints. Analogous to byte-pair encoding, GeoBPE generates a hierarchical vocabulary of geometric primitives by iteratively (i) clustering Geo-Pair occurrences with k-medoids to yield a resolution-controllable vocabulary; (ii) quantizing each Geo-Pair to its closest medoid prototype; and (iii) reducing drift through differentiable inverse kinematics that optimizes boundary glue angles under an $\mathrm{SE}(3)$ end-frame loss. GeoBPE offers compression ($>$10× reduction in bits-per-residue at similar distortion rate), data efficiency ($>$10× less training data), and generalization (maintains test/train distortion ratio of $1.0-1.1$). It is architecture-agnostic: (a) its hierarchical vocabulary provides a strong inductive bias for coarsening residue-level embeddings from large PLMs into motif- and protein-level representations, consistently outperforming leading PSTs across $12$ tasks and $24$ test splits; (b) paired with a transformer, GeoBPE supports unconditional backbone generation via language modeling; and (c) tokens align with CATH functional families and support expert-interpretable case studies, offering functional meaning absent in prior PSTs.

In this paper, we study the Kronecker compressed sensing problem, which focuses on recovering sparse vectors using linear measurements obtained using the Kronecker product of two or more matrices. We first introduce the hierarchical view of the Kronecker compressed sensing, showing that the Kronecker product measurement matrix probes the sparse vector from different levels, following a block-wise and hierarchical structure. Leveraging this insight, we develop a versatile multi-stage sparse recovery algorithmic framework and tailor it to three different sparsity models: standard, hierarchical, and Kronecker-supported. We further analyze the restricted isometry property of Kronecker product matrices under different sparsity models, and provide theoretical recovery guarantees for our multi-stage algorithm. Simulations demonstrate that our method achieves comparable recovery performance to other state-of-the-art techniques while substantially reducing run time owing to the hierarchical, multi-stage recovery process.

Task Arithmetic yields a modular, scalable way to adapt foundation models. Combining multiple task vectors, however, can lead to cross-task interference, causing representation drift and degraded performance. Representation drift regularization provides a natural remedy to disentangle task vectors; however, existing approaches typically require external task data, conflicting with modularity and data availability constraints (e.g., privacy requirements). We propose a dataless approach by framing regularization against representation drift as a curvature matrix approximation problem. This allows us to leverage well-established techniques; in particular, we adopt Kronecker-Factored Approximate Curvature and obtain a practical regularizer that achieves state-of-the-art results in task addition and negation. Our method has constant complexity in the number of tasks and promotes robustness to task vector rescaling, eliminating the need for held-out tuning.

Multi-task learning often suffers from gradient conflicts, leading to unfair optimization and degraded overall performance. To address this, we present SVFair, a Shapley value-based framework for fair gradient aggregation. We propose two scalable geometric conflict metrics: VolDet, a gram determinant volume metric, and VolDetPro, its sign-aware extension distinguishing antagonistic gradients. By integrating these metrics into Shapley value computation, SVFair quantifies each task’s deviation from the overall gradient and rebalances updates toward fairness. In parallel, our Shapley value computation admits controllable complexity. Extensive experiments show that SVFair achieves state-of-the-art results across diverse supervised and reinforcement learning benchmarks, and further improves existing methods when integrated as a fairness-enhancing module.

Large language models (LLMs) often encode social biases tied to sensitive features such as race and gender, undermining fairness in downstream tasks even after instruction tuning. Conventional debiasing methods require expensive fine-tuning, are tied to specific architectures, or operate only at the input or decoding stage while neglecting attention-level representations, which can result in compromised task performance. Moreover, most approaches are tailored to single-attribute settings and do not explicitly address scenarios with multiple, overlapping protected attributes and their intersections. This paper proposes a novel method of multi-feature quantized attention regularization (MQAR) to mitigate multi-feature bias by injecting a structured quantization into frozen self-attention layers. MQAR disentangles attribute-specific activations through vector-quantized regularization and uses a discriminator-guided autoencoding regularizer to adversarially suppress protected-attribute information while preserving task-relevant semantics. Crucially, the proposed method operates without modifying the backbone parameters or accessing pre-training data, ensuring architecture-agnostic applicability and minimizing representation distortion. MQAR is evaluated on five diverse LLMs (BERT, T5, GPT-Neo, Mixtral, and LLaMA 3.2) using three standard bias benchmarks (WinoBias, StereoSet, and CrowS-Pairs). Across these models, MQAR consistently reduces bias for multiple protected attributes and their intersections while maintaining downstream accuracy within at most 0.4 \%, on average, of non-debiased baselines on sentiment analysis, abusive language detection, and text generation tasks. These findings highlight quantized attention regularization as a scalable and effective method for mitigating social bias in modern language models.