ICLR 2026 Papers

International Conference on Learning Representations

Decision breakdown

5,358papers

Counted from the official paper list; may differ slightly from the number the conference announced.

  • Oral
    2244.2%
  • Poster
    5,13495.8%

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Directional Textual Inversion for Personalized Text-to-Image Generation

Kunhee Kim, NaHyeon Park, Kibeom Hong, Hyunjung Shim

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Textual Inversion (TI) is an efficient approach to text‑to‑image personalization but often fails on complex prompts. We trace these failures to embedding norm inflation: learned tokens drift to out‑of‑distribution magnitudes, degrading prompt conditioning in pre‑norm Transformers. Empirically, we show semantics are primarily encoded by direction in CLIP token space, while inflated norms harm contextualization; theoretically, we analyze how large magnitudes attenuate positional information and hinder residual updates in pre‑norm blocks. We propose Directional Textual Inversion (DTI), which fixes the embedding magnitude to an in‑distribution scale and optimizes only direction on the unit hypersphere via Riemannian SGD. We cast direction learning as MAP with a von Mises–Fisher prior, yielding a constant‑direction prior gradient that is simple and efficient to incorporate. Across personalization tasks, DTI improves text fidelity over TI and TI‑variants while maintaining subject similarity. Crucially, DTI’s hyperspherical parameterization enables smooth, semantically coherent interpolation between learned concepts (slerp), a capability that is absent in standard TI. Our findings suggest that direction‑only optimization is a robust and scalable path for prompt‑faithful personalization.

Poster
UniLiP: Adapting CLIP for Unified Multimodal Understanding, Generation and Editing

Hao Tang, Chen-Wei Xie, Xiaoyi Bao, Tingyu Weng, Pandeng Li, Yun Zheng, Liwei Wang

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In this paper, we propose UniLIP, a unified framework that adapts CLIP for multimodal understanding, generation and editing. Although CLIP excels at understanding, it lacks reconstruction abilities required to be a unified visual encoder. However, previous CLIP-based unified methods fail to balance understanding and reconstruction, leading to semantic degradation or inconsistent reconstructions. In contrast, we introduce a novel two-stage training scheme with a self-distillation strategy that progressively endows CLIP with high-fidelity reconstruction abilities while preserving its original comprehension performance. For enhanced reasoning and consistency in generation and editing, we further develop a dual-condition architecture built upon the MetaQuery framework. Our architecture jointly utilizes multimodal hidden states for rich contextual details and learnable query embeddings to harness the powerful reasoning abilities of Multimodal Large Language Models (MLLMs). Leveraging advanced image representation and architectural design, UniLIP demonstrates superior instruction following and edit fidelity. With only 1B and 3B parameters, UniLIP can outperform larger unified models such as BAGEL (7B) and Uniworld-V1 (12B), achieving state-of-the-art performance of **0.90** on GenEval, **0.63** on WISE, and **3.94** on ImgEdit. These results demonstrate that UniLIP successfully expands the application of CLIP, establishing its continuous features to not only serve as the optimal choice for understanding tasks but also achieve highly competitive performance in generation and editing tasks. Code and models are available at https://github.com/nnnth/UniLIP.

Poster
Secure Inference for Diffusion Models via Unconditional Scores

Jaeyun Song, Geondo Park, Uigyu Kim, Joonhyung Park, Eunho Yang

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As diffusion model-based services expand across various domains, safeguarding client data privacy has become increasingly critical. While fully homomorphic encryption and secure multi-party computation enable privacy-preserving inference, their high computational overhead poses challenges for large-scale diffusion applications. Recent work alleviates computational costs by substituting non-linear operations with low-degree polynomial approximations. While such relaxations reduce latency, they incur significant degradation in generative fidelity, and inference remains considerably slower than plaintext execution. To further accelerate secure inference while preserving performance, we explore more relaxed approximations and propose a score-correction framework that rectifies the conditional score shift induced by the relaxed approximation, rather than decreasing the approximation error itself. The key insight is that unconditional generation can be executed without approximation and thus provides a high-fidelity score signal. Leveraging this unconditional score as corrective guidance enables more relaxed approximations while preserving semantic and perceptual quality. In experiments, we demonstrate that our method significantly alleviates the performance degradation caused by relaxed approximations across various benchmarks.

Poster
Learning Self-Critiquing Mechanisms for Region-Guided Chest X-Ray Report Generation

Sixing Yan, Ziao Wang, Kejing Yin, William K. Cheung, Ka Chun Cheung, Simon See

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Automatic radiology reporting assists radiologists in diagnosing abnormalities in radiology images, where grounding the automatic diagnosis with abnormality locations is important for the report interpretability. However, existing supervised-learning methods could lead to learning the superficial statistical correlations between images and reports, lacking multi-faceted reasoning to critique the relevant regions on which radiologists would focus. Recently, self-critical reasoning has been investigated in test-time scaling approaches to alleviate hallucinations of LLMs with increased time complexity. In this work, we focus on chest X-ray report generation with particular focus on clinical accuracy, where self-critical reasoning is alternatively introduced into the model architecture and their training objective, preferred by the real-time automatic reporting system. In particular, three types of self-critical reasoning are proposed to critique the hypotheses of grounded abnormalities compared to i) alternative abnormalities, ii) alternative patient's X-ray image, and iii) potential false negative abnormalities. To realize this, we propose a novel Radiology Self-Critiquing Reporting (RadSCR) framework, which constructs the abnormality proposals for each localized abnormality region and verify them by the proposed self-critiquing mechanisms accordingly. The critiqued results of the abnormality proposals are then integrated to generate the completed report with interpretable diagnostic process. Our experiments show the state-of-the-art performance achieved by RadSCR in the grounded report generation and diagnosis critiquing, demonstrating its effectiveness in generating the clinically accurate report.

Poster
Gradient-Direction-Aware Density Control for 3D Gaussian Splatting

Zheng Zhou, Yu-Jie Xiong, Jia-Chen Zhang, Chun-Ming Xia, Xihe Qiu, Hongjian Zhan

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The emergence of 3D Gaussian Splatting (3DGS) has significantly advanced Novel View Synthesis (NVS) through explicit scene representation, enabling real-time photorealistic rendering. However, existing approaches manifest two critical limitations in complex scenarios: (1) Over-reconstruction occurs when persistent large Gaussians cannot meet adaptive splitting thresholds during density control. This is exacerbated by conflicting gradient directions that prevent effective splitting of these Gaussians; (2) Over-densification of Gaussians occurs in regions with aligned gradient aggregation, leading to redundant component proliferation. This redundancy significantly increases memory overhead due to unnecessary data retention. We present Gradient-Direction-Aware Gaussian Splatting (GDAGS) to address these challenges. Our key innovations: the Gradient Coherence Ratio (GCR), computed through normalized gradient vector norms, which explicitly discriminates Gaussians with concordant versus conflicting gradient directions; and a nonlinear dynamic weighting mechanism leverages the GCR to enable gradient-direction-aware density control. Specifically, GDAGS prioritizes conflicting-gradient Gaussians during splitting operations to enhance geometric details while suppressing redundant concordant-direction Gaussians. Conversely, in cloning processes, GDAGS promotes concordant-direction Gaussian densification for structural completion while preventing conflicting-direction Gaussian overpopulation. Comprehensive evaluations across diverse real-world benchmarks demonstrate that GDAGS achieves superior rendering quality while effectively mitigating over-reconstruction, suppressing over-densification, and constructing compact scene representations.

Poster
Better Bounds for the Distributed Experts Problem

David Woodruff, Samson Zhou

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In this paper, we study the distributed experts problem, where $n$ experts are distributed across $s$ servers for $T$ timesteps. The loss of each expert at each time $t$ is the $\ell_p$ norm of the vector that consists of the losses of the expert at each of the $s$ servers at time $t$. The goal is to minimize the regret $R$, i.e., the loss of the distributed protocol compared to the loss of the best expert, amortized over the all $T$ times, while using the minimum amount of communication. We give a protocol that achieves regret roughly $R\gtrsim\frac{1}{\sqrt{T}\cdot\text{poly}\log(nsT)}$, using $\mathcal{O}\left(\frac{n}{R^2}+\frac{s}{R^2}\right)\cdot\max(s^{1-2/p},1)\cdot\text{poly}\log(nsT)$ bits of communication, which improves on previous work.

Poster
OmniSpatial: Towards Comprehensive Spatial Reasoning Benchmark for Vision Language Models

Mengdi Jia, Zekun Qi, Shaochen Zhang, Wenyao Zhang, XinQiang Yu, Jiawei He, He Wang, Li Yi

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Spatial reasoning is a key aspect of cognitive psychology and remains a bottleneck for current vision-language models (VLMs). While extensive research has aimed to evaluate or improve VLMs' understanding of basic spatial relations, such as distinguishing left from right, near from far, and object counting, these tasks cover only the most elementary layer of spatial reasoning and are largely approaching saturation in the latest reasoning models. In this work, we introduce OmniSpatial, a comprehensive and challenging benchmark for spatial reasoning, grounded in cognitive psychology. OmniSpatial covers four major categories: dynamic reasoning, complex spatial logic, spatial interaction, and perspective-taking, with 50 fine-grained subcategories. Through careful manual annotation, we construct over 8.4K question-answer pairs. Extensive experiments show that both open- and closed-source VLMs exhibit significant limitations in comprehensive spatial reasoning. We also explore two strategies—PointGraph (explicit scene graph cues) and SpatialCoT (novel-view chain-of-thought)—to bolster spatial reasoning.

Poster
The Power of Small Initialization in Noisy Low-Tubal-Rank Tensor Recovery

Zhiyu Liu, Haobo Geng, Xudong Wang, Yandong Tang, Zhi Han, Yao Wang

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We study the problem of recovering a low-tubal-rank tensor $\mathcal{X}\_\star\in \mathbb{R}^{n \times n \times k}$ from noisy linear measurements under the t-product framework. A widely adopted strategy involves factorizing the optimization variable as $\mathcal{U} * \mathcal{U}^\top$, where $\mathcal{U} \in \mathbb{R}^{n \times R \times k}$, followed by applying factorized gradient descent (FGD) to solve the resulting optimization problem. Since the tubal-rank $r$ of the underlying tensor $\mathcal{X}_\star$ is typically unknown, this method often assumes $r < R \le n$, a regime known as over-parameterization. However, when the measurements are corrupted by some dense noise (e.g., sub-Gaussian noise), FGD with the commonly used spectral initialization yields a recovery error that grows linearly with the over-estimated tubal-rank $R$. To address this issue, we show that using a small initialization enables FGD to achieve a nearly minimax optimal recovery error, even when the tubal-rank $R$ is significantly overestimated. Using a four-stage analytic framework, we analyze this phenomenon and establish the sharpest known error bound to date, which is independent of the overestimated tubal-rank $R$. Furthermore, we provide a theoretical guarantee showing that an easy-to-use early stopping strategy can achieve the best known result in practice. All these theoretical findings are validated through a series of simulations and real-data experiments.

Poster
Delay Flow Matching

Bolin Zhao, Xiaoyu Zhang, Yuting Dong, Xin Lu, Wei Lin, Qunxi Zhu

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Flow matching (FM) based on Ordinary Differential Equations (ODEs) has achieved significant success in generative tasks. However, it faces several inherent limitations, including an inability to model trajectory intersections, capture delay dynamics, and handle transfer between heterogeneous distributions. These limitations often result in a significant mismatch between the modeled transfer process and real-world phenomena, particularly when key coupling or inherent structural information between distributions must be preserved. To address these issues, we propose Delay Flow Matching (DFM), a new FM framework based on Delay Differential Equations (DDEs). Theoretically, we show that DFM possesses universal approximation capability for continuous transfer maps. By incorporating delay terms into the vector field, DFM enables trajectory intersections and better captures delay dynamics. Moreover, by designing appropriate initial functions, DFM ensures accurate transfer between heterogeneous distributions. Consequently, our framework preserves essential coupling relationships and achieves more flexible distribution transfer strategies. We validate DFM's effectiveness across synthetic datasets, single-cell data, and image-generation tasks.

Poster
Musculoskeletal simulation of limb movement biomechanics in Drosophila melanogaster

Pembe Gizem Ozdil, Chuanfang Ning, Jasper S. Phelps, Sibo Wang-Chen, Guy Elisha, Auke Ijspeert, Pavan Ramdya

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Computational models are critical to advance our understanding of how neural, biomechanical, and physical systems interact to orchestrate animal behaviors. Despite the availability of near-complete reconstructions of the Drosophila melanogaster central nervous system, musculature, and exoskeleton, anatomically and physically grounded models of fly leg muscles are still missing. These models provide an indispensable bridge between motor neuron activity and joint movements. Here, we introduce the first 3D, data-driven musculoskeletal model of Drosophila legs, implemented in both OpenSim and MuJoCo simulation environments. Our model incorporates a Hill-type muscle representation based on high-resolution X-ray scans from multiple fixed specimens. We present a pipeline for constructing muscle models using morphological imaging data and for optimizing unknown muscle parameters specific to the fly. We then combine our musculoskeletal models with detailed 3D pose estimation data from behaving flies to achieve muscle-actuated behavioral replay in OpenSim. Simulations of muscle activity across diverse walking and grooming behaviors predict coordinated muscle synergies that can be tested experimentally. Furthermore, by training imitation learning policies in MuJoCo, we test the effect of different passive joint properties on learning speed and find that damping and stiffness facilitate learning. Overall, our model enables the investigation of motor control in an experimentally tractable model organism, providing insights into how biomechanics contribute to generation of complex limb movements. Moreover, our model can be used to control embodied artificial agents to generate naturalistic and compliant locomotion in simulated environments.

Poster
JointDiff: Bridging Continuous and Discrete in Multi-Agent Trajectory Generation

Guillem Capellera, Luis Ferraz, Antonio Rubio Romano, Alexandre Alahi, Antonio Agudo

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Generative models often treat continuous data and discrete events as separate processes, creating a gap in modeling complex systems where they interact synchronously. To bridge this gap, we introduce $\textbf{JointDiff}$, a novel diffusion framework designed to unify these two processes by simultaneously generating continuous spatio-temporal data and synchronous discrete events. We demonstrate its efficacy in the sports domain by simultaneously modeling multi-agent trajectories and key possession events. This joint modeling is validated with non-controllable generation and two novel controllable generation scenarios: $\textit{weak-possessor-guidance}$, which offers flexible semantic control over game dynamics through a simple list of intended ball possessors, and $\textit{text-guidance}$, which enables fine-grained, language-driven generation. To enable the conditioning with these guidance signals, we introduce $\textbf{CrossGuid}$, an effective conditioning operation for multi-agent domains. We also share a new unified sports benchmark enhanced with textual descriptions for soccer and football datasets. JointDiff achieves state-of-the-art performance, demonstrating that joint modeling is crucial for building realistic and controllable generative models for interactive systems. [Project](https://guillem-cf.github.io/JointDiff/)

Poster
Causal Interpretation of Neural Network Computations with Contribution Decomposition (CODEC)

Joshua Brendan Melander, Zaki Alaoui, Shenghua Liu, Surya Ganguli, Stephen Baccus

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Understanding how neural networks transform inputs into outputs is crucial for interpreting and manipulating their behavior. Most existing approaches analyze internal representations by identifying hidden-layer activation patterns correlated with human-interpretable concepts. Here we take a direct approach to examine how hidden neurons act to drive network outputs. We introduce CODEC ($\textbf{Co}$ntribution $\textbf{Dec}$omposition), a method that uses sparse autoencoders to decompose network behavior into sparse motifs of hidden-neuron contributions, revealing causal processes that cannot be determined by analyzing activations alone. Applying CODEC to benchmark image-classification networks, we find that contributions grow in sparsity and dimensionality across layers and, unexpectedly, that they progressively decorrelate positive and negative effects on outputs. We further show that decomposing contributions into sparse modes enables greater control and interpretation of intermediate layers, supporting both causal manipulations of network output and human-interpretable visualizations of distinct image components that combine to drive that output. Finally, by analyzing state-of-the-art models of retinal activity, we demonstrate that CODEC uncovers combinatorial actions of model interneurons and identifies the sources of dynamic receptive fields. Overall, CODEC provides a rich and interpretable framework for understanding how nonlinear computations evolve across hierarchical layers, establishing contribution modes as an informative unit of analysis for mechanistic insights into artificial neural networks.

Poster
Ego-Foresight: Self-supervised Learning of Agent-Aware Representations for Improved RL

Manuel Serra Nunes, Atabak Dehban, Yiannis Demiris, Jose Santos-Victor

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Despite the significant advances in Deep Reinforcement Learning (RL) observed in the last decade, the amount of training experience necessary to learn effective policies remains one of the primary concerns in both simulated and real environments. Looking to solve this issue, previous work has shown that improved efficiency can be achieved by separately modeling the agent and environment, but usually requires a supervisory signal. In contrast to RL, humans can perfect a new skill from a small number of trials and often do so without a supervisory signal, making neuroscientific studies of human development a valuable source of inspiration for RL. In particular, we explore the idea of motor prediction, which states that humans develop an internal model of themselves and of the consequences that their motor commands have on the immediate sensory inputs. Our insight is that the movement of the agent provides a cue that allows the duality between the agent and environment to be learned. To instantiate this idea, we present Ego-Foresight (EF), a self-supervised method for disentangling agent information based on motion and prediction. Our main finding is that, when used as an auxiliary task in feature learning, self-supervised agent-awareness improves the sample-efficiency and performance of the underlying RL algorithm. To test our approach, we study the ability of EF to predict agent movement and disentangle agent information. Then, we integrate EF with both model-free and model-based RL algorithms to solve simulated control tasks, showing improved sample-efficiency and performance.

Poster
AtlasKV: Augmenting LLMs with Billion-Scale Knowledge Graphs in 20GB VRAM

Haoyu Huang, Hong Ting Tsang, Jiaxin Bai, Xi Peng, Gong Zhang, Yangqiu Song

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Retrieval-augmented generation (RAG) has shown some success in augmenting large language models (LLMs) with external knowledge. However, as a non-parametric knowledge integration paradigm for LLMs, RAG methods heavily rely on external retrieval modules and the retrieved textual context prior. Especially for very large scale knowledge augmentation, they would introduce substantial inference latency due to expensive searches and much longer relevant context. In this paper, we propose a parametric knowledge integration method, called $\textbf{AtlasKV}$, a scalable, effective, and general way to augment LLMs with billion-scale knowledge graphs (KGs) (e.g. 1B triples) using very little GPU memory cost (e.g. less than 20GB VRAM). In AtlasKV, we introduce KG2KV and HiKVP to integrate KG triples into LLMs at scale with sub-linear time and memory complexity. It maintains strong knowledge grounding and generalization performance using the LLMs' inherent attention mechanism, and requires no external retrievers, long context priors, or retraining when adapting to new knowledge.

Poster
Distributional value gradients for stochastic environments

Baptiste Debes, Tinne Tuytelaars

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Gradient-regularized value learning methods improve sample efficiency by leveraging learned models of transition dynamics and rewards to estimate return gradients. However, existing approaches, such as MAGE, struggle in stochastic or noisy environments, limiting their applicability. In this work, we address these limitations by extending distributional reinforcement learning on continuous state-action spaces to model not only the distribution over scalar state-action value functions but also over their gradients. We refer to this approach as Distributional Sobolev Training. Inspired by Stochastic Value Gradients (SVG), our method utilizes a one-step world model of reward and transition distributions implemented via a conditional Variational Autoencoder (cVAE). The proposed framework is sample-based and employs Max-sliced Maximum Mean Discrepancy (MSMMD) to instantiate the distributional Bellman operator. We prove that the Sobolev-augmented Bellman operator is a contraction with a unique fixed point, and highlight a fundamental smoothness trade-off underlying contraction in gradient-aware RL. To validate our method, we first showcase its effectiveness on a simple stochastic reinforcement‐learning toy problem, then benchmark its performance on several MuJoCo environments.

Poster
Language Models Use Lookbacks to Track Beliefs

Nikhil Prakash, Natalie Shapira, Arnab Sen Sharma, Christoph Riedl, Yonatan Belinkov, Tamar Rott Shaham, David Bau, Atticus Geiger

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How do language models (LMs) represent characters’ beliefs, especially when those beliefs may differ from reality? This question lies at the heart of understanding the Theory of Mind (ToM) capabilities of LMs. We analyze LMs' ability to reason about characters’ beliefs using causal mediation and abstraction. We construct a dataset, CausalToM, consisting of simple stories where two characters independently change the state of two objects, potentially unaware of each other's actions. Our investigation uncovered a pervasive algorithmic pattern that we call a lookback mechanism, which enables the LM to recall important information when it becomes necessary. The LM binds each character-object-state triple together by co-locating their reference information, represented as Ordering IDs (OIs), in low-rank subspaces of the state token's residual stream. When asked about a character's beliefs regarding the state of an object, the binding lookback retrieves the correct state OI and then the answer lookback retrieves the corresponding state token. When we introduce text specifying that one character is (not) visible to the other, we find that the LM first generates a visibility ID encoding the relation between the observing and the observed character OIs. In a visibility lookback, this ID is used to retrieve information about the observed character and update the observing character's beliefs. Our work provides insights into belief tracking mechanisms, taking a step toward reverse-engineering ToM reasoning in LMs.

Poster
SEMA: Simple yet Effective Learning for Multi-Turn Jailbreak Attacks

Mingqian Feng, Xiaodong Liu, Weiwei Yang, Jialin Song, Xuekai Zhu, Chenliang Xu, Jianfeng Gao

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Multi-turn jailbreaks capture the real threat model for safety-aligned chatbots, where single-turn attacks are merely a special case. Yet existing approaches break under exploration complexity and intent drift. We propose SEMA, a simple yet effective framework that trains a multi-turn attacker without relying on any existing strategies or external data. SEMA comprises two stages. Prefilling self-tuning enables usable rollouts by fine-tuning on non-refusal, well-structured, multi-turn adversarial prompts that are self-generated with a minimal prefix, thereby stabilizing subsequent learning. Reinforcement learning with intent-drift-aware reward trains the attacker to elicit valid multi-turn adversarial prompts while maintaining the same harmful objective. We anchor harmful intent in multi-turn jailbreaks via an intent-drift-aware reward that combines intent alignment, compliance risk, and level of detail. Our open-loop attack regime avoids dependence on victim feedback, unifies single- and multi-turn settings, and reduces exploration complexity. Across multiple datasets, victim models, and jailbreak judges, our method achieves state-of-the-art (SOTA) attack success rates (ASR), outperforming all single-turn baselines, manually scripted and template-driven multi-turn baselines, as well as our SFT (Supervised Fine-Tuning) and DPO (Direct Preference Optimization) variants. For instance, SEMA performs an average 80.1% ASR@1 across three closed-source and open-source victim models on AdvBench, 33.9% over SOTA. The approach is compact, reproducible, and transfers across targets, providing a stronger and more realistic stress test for large language model (LLM) safety and enabling automatic redteaming to expose and localize failure modes.

Poster
HistoPrism: Unlocking Functional Pathway Analysis from Pan-Cancer Histology via Gene Expression Prediction

Susu Hu, Qinghe Zeng, Nithya Bhasker, Jakob Nikolas Kather, Stefanie Speidel

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Predicting spatial gene expression from H\&E histology offers a scalable and clinically accessible alternative to sequencing, but realizing clinical impact requires models that generalize across cancer types and capture biologically coherent signals. Prior work is often limited to per-cancer settings and variance-based evaluation, leaving functional relevance underexplored. We introduce HistoPrism, an efficient transformer-based architecture for pan-cancer prediction of gene expression from histology. To evaluate biological meaning, we introduce a pathway-level benchmark, shifting assessment from isolated gene-level variance to coherent functional pathways. HistoPrism not only surpasses prior state-of-the-art models on highly variable genes and, but more importantly, achieves substantial gains on pathway-level prediction, demonstrating its ability to recover biologically coherent transcriptomic patterns. With strong pan-cancer generalization and improved efficiency, HistoPrism establishes a new standard for clinically relevant transcriptomic modeling from routinely available histology.

Poster
Free Point-wise Anomaly Detection via Fold-bifurcation

Sheo yon Jhin, Noseong Park

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Anomaly detection in time series is essential for applications from industrial monitoring to financial risk management. Recent methods --- including forecasting error models, representation learning, augmentation, and weak-label learning --- have achieved strong results for specific anomaly types such as sudden point or gradual collective anomalies. While many prior works report window-level metrics that may mask errors, several recent methods evaluate at the point level as well. Our goal is to use a stricter point-wise protocol to make masking effects explicit. We introduce FOLD (Point-wise Anomaly Detection via fold-bifurcation), a framework that reframes detection as tracking a system’s proximity to a critical transition. FOLD extracts stress signals from a forecasting model and integrates them with a fold-bifurcation inspired ODE to produce the risk state, flagging anomalies once it crosses a threshold calibrated on normal data. This requires no anomaly labels and no additional detector training, enabling a parameter-free and efficient detection process. By modeling anomalies as stress accumulation toward a tipping point, FOLD naturally aligns with point-wise detection, providing a unifying and interpretable perspective that complements type-specific methods. Experiments on 40 benchmarks against 34 state-of-the-art baselines show that FOLD achieves competitive or superior performance, with particular strength under strict point-wise evaluation.

Poster
IR-Agent: Expert-Inspired LLM Agents for Structure Elucidation from Infrared Spectra

Heewoong Noh, Namkyeong Lee, Gyoung S. Na, Kibum Kim, Chanyoung Park

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Spectral analysis provides crucial clues for the elucidation of unknown materials. Among various techniques, infrared spectroscopy (IR) plays an important role in laboratory settings due to its high accessibility and low cost. However, existing approaches often fail to reflect expert analytical processes and lack flexibility in incorporating diverse types of chemical knowledge, which is essential in real-world analytical scenarios. In this paper, we propose IR-Agent, a novel multi-agent framework for molecular structure elucidation from IR spectra. The framework is designed to emulate expert-driven IR analysis procedures and is inherently extensible. Each agent specializes in a specific aspect of IR interpretation, and their complementary roles enable integrated reasoning, thereby improving the overall accuracy of structure elucidation. Through extensive experiments, we demonstrate that IR-Agent not only improves baseline performance on experimental IR spectra but also shows strong adaptability to various forms of chemical information. The source code for IR-Agent is available at https://anonymous.4open.science/r/IR-Agent-ICLR26-CD59.

Poster