GenAI4ELab/papercli-papers huggingface dataset:
SubDyve: Subgraph-Driven Dynamic Propagation for Virtual Screening Enhancement Controlling False Positive
Authors: Jungseob Yi; Seoyoung Choi; Sun Kim; Sangseon Lee
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Virtual screening (VS) aims to identify bioactive compounds from vast chemical libraries, but remains difficult in low-label regimes where only a few actives are known. Existing methods largely rely on general-purpose molecular fingerprints and overlook class-discriminative substructures critical to bioactivity. Moreover, they consider molecules independently, limiting effectiveness in low-label regimes. We introduce SubDyve, a network-based VS framework that constructs a subgraph-aware similarity network and propagates activity signals from a small known actives. When few active compounds are available, SubDyve performs iterative seed refinement, incrementally promoting new candidates based on local false discovery rate. This strategy expands the seed set with promising candidates while controlling false positives from topological bias and overexpansion. We evaluate SubDyve on ten DUD-E targets under zero-shot conditions and on the CDK7 target with a 10-million-compound ZINC dataset. SubDyve consistently outperforms existing fingerprint or embedding-based approaches, achieving margins of up to +34.0 on the BEDROC and +24.6 on the $EF_{1\\%}$ metric.
MoMaGen: Generating Demonstrations under Soft and Hard Constraints for Multi-Step Bimanual Mobile Manipulation
Authors: Chengshu Li; Mengdi Xu; Arpit Bahety; Hang Yin; Yunfan Jiang; Huang Huang; Josiah Wong; Sujay Garlanka; Cem Gokmen; Ruohan Zhang; Weiyu Liu; Jiajun Wu; Roberto Martín-Martín; Li Fei-Fei
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Imitation learning from large-scale, diverse human demonstrations has been shown to be effective for training robots, but collecting such data is costly and time-consuming. This challenge intensifies for multi-step bimanual mobile manipulation, where humans must teleoperate both the mobile base and two high-DoF arms. Prior X-Gen works have developed automated data generation frameworks for static (bimanual) manipulation tasks, augmenting a few human demos in simulation with novel scene configurations to synthesize large-scale datasets. However, prior works fall short for bimanual mobile manipulation tasks for two major reasons: 1) a mobile base introduces the problem of how to place the robot base to enable downstream manipulation (reachability) and 2) an active camera introduces the problem of how to position the camera to generate data for a visuomotor policy (visibility). To address these challenges, MoMaGen formulates data generation as a constrained optimization problem that satisfies hard constraints (e.g., reachability) while balancing soft constraints (e.g., visibility while navigation). This formulation generalizes across most existing automated data generation approaches and offers a principled foundation for developing future methods. We evaluate on four multi-step bimanual mobile manipulation tasks and find that MoMaGen enables the generation of much more diverse datasets than previous methods. As a result of the dataset diversity, we also show that the data generated by MoMaGen can be used to train successful imitation learning policies using a single source demo. Furthermore, the trained policy can be fine-tuned with a very small amount of real-world data (40 demos) to be succesfully deployed on real robotic hardware. More details are on our project page: momagen.github.io.
Process-Verified Reinforcement Learning for Theorem Proving via Lean
Authors: Minsu Kim; Se-Young Yun
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: While reinforcement learning from verifiable rewards (RLVR) typically has relied on a single binary verification signal, symbolic proof assistants in formal reasoning offer rich, fine-grained structured feedback. This gap between structured processes and unstructured rewards highlights the importance of feedback that is both dense and sound. 
In this work, we demonstrate that the Lean proof assistant itself can serve as a symbolic process oracle, supplying both outcome-level  and fine-grained tactic-level verified feedback during training. Proof attempts are parsed into tactic sequences, and Lean's elaboration marks both locally sound steps and the earliest failing step, yielding dense, verifier-grounded credit signals rooted in type theory. We incorporate these structured rewards into a GRPO-style reinforcement learning objective with first-error propagation and first-token credit methods that balances outcome- and process-level advantages.
Experiments with STP-Lean and DeepSeek-Prover-V1.5 show that tactic-level supervision outperforms outcome-only baselines in most settings, delivering improvements on benchmarks such as MiniF2F and ProofNet. Beyond empirical gains, our study highlights a broader perspective: symbolic proof assistants are not only verifiers at evaluation time, but can also act as process-level reward oracles during training. This opens a path toward reinforcement learning frameworks that combine the scalability of language models with the reliability of symbolic verification for formal reasoning.
The Effect of Attention Head Count on Transformer Approximation
Authors: Penghao Yu; Haotian Jiang; Zeyu Bao; Ruoxi Yu; Qianxiao Li
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Transformer has become the dominant architecture for sequence modeling, yet a detailed understanding of how its structural parameters influence expressive power remains limited. In this work, we study the approximation properties of transformers, with particular emphasis on the role of the number of attention heads. Our analysis begins with the introduction of a generalized $D$-retrieval task, which we prove to be dense in the space of continuous functions, thereby providing the basis for our theoretical framework. We then establish both upper and lower bounds on the parameter complexity required for $\epsilon$-approximation. Specifically, we show that transformers with sufficiently many heads admit efficient approximation, whereas with too few heads, the number of parameters must scale at least as $O(1/\epsilon^{cT})$, for some constant $c$ and sequence length $T$. To the best of our knowledge, this constitutes the first rigorous lower bound of this type in a nonlinear and practically relevant setting. We further examine the single-head case and demonstrate that an embedding dimension of order $O(T)$ allows complete memorization of the input, resulting in the approximation entirely achieved by the feed-forward block. Finally, we validate our theoretical findings with experiments on both synthetic data and real-world tasks, illustrating the practical relevance of our results.
Uncertainty-Aware 3D Reconstruction for Dynamic Underwater Scenes
Authors: Rui Liu; Zhibo Duan; Jianzhe Gao; Yi Yang; Wenguan Wang
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Underwater 3D reconstruction remains challenging due to the intricate interplay between light scattering and environment dynamics. While existing methods yield plausible reconstruction with rigid scene assumptions, they struggle to capture temporal dynamics and remain sensitive to observation noise. In this work, we propose an Uncertainty-aware Dynamic Field (UDF) that jointly represents underwater structure and view-dependent medium over time. A canonical underwater representation is initialized using a set of 3D Gaussians embedded in a volumetric medium field. Then we map this representation into a 4D neural voxel space and encode spatial-temporal features by querying the voxels. Based on these features, a deformation network and a medium offset network are proposed to model transformations of Gaussians and time-conditioned updates to medium properties, respectively. To address input-dependent noise, we model per-pixel uncertainty guided by surface-view radiance ambiguity and inter-frame scene flow inconsistency. This uncertainty is incorporated into the rendering loss to suppress the noise from low-confidence observations during training. Experiments on both controlled and in-the-wild underwater datasets demonstrate our method achieves both high-quality reconstruction and novel view synthesis.
SPR$^2$Q: Static Priority-based Rectifier Routing Quantization for Image Super-Resolution
Authors: Jingwei Xin; Wenhao Li; Nannan Wang; Jie Li; Xinbo Gao
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Low-bit quantization has achieved significant progress in image super-resolution. However, existing quantization methods show evident limitations in handling the heterogeneity of different components. Particularly under extreme low-bit compression, the issue of information loss becomes especially pronounced. In this work, we present a novel low-bit post-training quantization method, namely static priority-based rectifier routing quantization (SPR$^2$Q). The starting point of this work is to attempt to inject rich and comprehensive compensation information into the model before the quantization , thereby enhancing the model's inference performance after quantization. Firstly, we constructed a low-rank rectifier group and embedded it into the model's fine-tuning process. By integrating weight increments learned from each rectifier, the model enhances the backbone network while minimizing information loss during the lightweighting process. Furthermore, we introduce a static rectifier priority routing mechanism that evaluates the offline capability of each rectifier and generates a fixed routing table. During quantisation, it updates weights based on each rectifier's priority, enhancing the model's capacity and representational power without introducing additional overhead during inference. Extensive experiments demonstrate that the proposed SPR$^2$Q significantly outperforms the state-of-the-arts in five benchmark datasets, achieving PSNR improvements of 0.55 and 1.31 dB on the Set5($\times 2$) dataset under 4-bit and 2-bit settings, respectively.
GradPCA: Leveraging NTK Alignment for Reliable Out-of-Distribution Detection
Authors: Mariia Seleznova; Hung-Hsu Chou; Claudio Mayrink Verdun; Gitta Kutyniok
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: We introduce GradPCA, an Out-of-Distribution (OOD) detection method that exploits the low-rank structure of neural network gradients induced by Neural Tangent Kernel (NTK) alignment. GradPCA applies Principal Component Analysis (PCA) to gradient class-means, achieving more consistent performance than existing methods across standard image classification benchmarks. We provide a theoretical perspective on spectral OOD detection in neural networks to support GradPCA, highlighting feature-space properties that enable effective detection and naturally emerge from NTK alignment. Our analysis further reveals that feature quality—particularly the use of pretrained versus non-pretrained representations—plays a crucial role in determining which detectors will succeed. Extensive experiments validate the strong performance of GradPCA, and our theoretical framework offers guidance for designing more principled spectral OOD detectors.
HLD: Approximate Hierarchical Linguistic Distribution Modeling for LLM-Generated Text Detection
Authors: Rui Guo; Weibin Zeng; Fuzhang Wu; Yan Kong; sicheng shen; Yanjun Wu; Weiming Dong
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: The widespread deployment of large language models (LLMs) has made the reliable detection of AI-generated text a crucial task. However, existing zero-shot detectors typically rely on proxy models to approximate probability distributions of unknown source models at a single token level. Such approaches limit detection effectiveness and make the results highly sensitive to the choice of proxy models. In contrast, supervised classifiers are often detected as black boxes, sacrificing interpretability in the detection process. To address these limitations, we propose a novel detection framework that identifies LLM-generated text by approximating **H**ierarchical **L**inguistic **D**istributions--**HLD-Detector**. Specifically, we leverage n-grams to capture the feature distribution of human-written and machine-generated text across the word, syntactic, and semantic levels, and perform LLM-generated text detection by comparing these distributions under the Bayesian theory. 
By progressively modeling the linguistic distribution from shallow-level (token/word), then medium-level (syntactic), and ultimately high-level (semantic representations), our method mitigates the shortcomings of previous single feature level detectors, improving both robustness and overall performance. Additionally, HLD-Detector requires only a small amount of offline corpus for distribution estimation, instead of relying on online approximation with large proxy models, resulting in significantly lower computational overhead. Extensive experiments have verified the superiority of our method in detection tasks such as multi-llm and multi-domain scenarios, achieving the current SOTA performance.
CompoDistill: Attention Distillation for Compositional Reasoning in Multimodal LLMs
Authors: Jiwan Kim; Kibum Kim; Sangwoo Seo; Chanyoung Park
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Recently, efficient Multimodal Large Language Models (MLLMs) have gained significant attention as a solution to their high computational complexity, making them more practical for real-world applications. In this regard, the knowledge distillation (KD) approach has emerged as a promising alternative, which transfers the rich visual and linguistic knowledge from a larger model (teacher) to a smaller model (student). However, we observe that existing KD methods struggle to effectively distill the teacher MLLM's rich visual perception abilities to the student, a challenge that has been largely overlooked in previous studies. Through a systematic analysis, we identify visual attention misalignment between student and teacher as the main cause of this issue. Based on this insight, we propose CompoDistill, a novel KD framework that explicitly aligns the student's visual attention with that of the teacher to enhance the student's visual perception abilities. Our extensive experiments show that CompoDistill significantly improves performance on compositional reasoning tasks that require visual perception abilities while maintaining strong performance on visual question answering tasks, as done in existing studies. Furthermore, CompoDistill demonstrates effectiveness with a more advanced backbone, highlighting its generalizability.
MAC-AMP: A Closed-Loop Multi-Agent Collaboration System for Multi-Objective Antimicrobial Peptide Design
Authors: Gen Zhou; Sugitha Janarthanan; Lianghong Chen; Pingzhao Hu
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: To address the global health threat of antimicrobial resistance, antimicrobial peptides (AMP) are being explored for their potent and promising ability to fight resistant pathogens. While artificial intelligence (AI) is being employed to advance AMP discovery and design, most AMP design models struggle to balance key goals like activity, toxicity, and novelty, using rigid or unclear scoring methods that make results hard to interpret and optimize. As the capabilities of Large Language Models (LLM) advance and evolve swiftly, we turn to AI multi-agent collaboration based on such models (multi-agent LLMs), which show rapidly rising potential in complex scientific design scenarios. Based on this, we introduce $\textbf{MAC-AMP}$, a closed-loop multi-agent collaboration (MAC) system for multi-objective AMP design. The system implements a fully autonomous simulated peer review-adaptive reinforcement learning framework that requires only a task description and example dataset to design novel AMPs. The novelty of our work lies in introducing a closed-loop multi-agent system for AMP design, with cross-domain transferability, that supports multi-objective optimization while remaining explainable rather than a 'black box'. Experiments show that MAC-AMP outperforms other AMP generative models by effectively optimizing AMP generation for multiple key molecular properties, demonstrating exceptional results in antibacterial activity, AMP likeliness, toxicity compliance, and structural reliability.
Entropy-Guided Dynamic Tokens for Graph-LLM Alignment in Molecular Understanding
Authors: Zihao Jing; QIUHAO Zeng; Ruiyi Fang; Yan Sun; Boyu Wang; Pingzhao Hu
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Molecular understanding is central to advancing areas such as scientific and drug discovery, yet Large Language Models (LLMs) struggle to understand molecular graphs effectively. Existing graph–LLM bridges often adapt the Q-Former-style connector with fixed-length static tokens, which is originally designed for vision tasks. These designs overlook stereochemistry and substructural context and typically require costly LLM-backbone fine-tuning, limiting efficiency and generalization.
We introduce **EDT-Former**, an **E**ntropy-guided **D**ynamic **T**oken Trans**former** that generates tokens aligned with informative molecular patches, thereby preserving both local and global structural features for molecular graph understanding. Beyond prior approaches, EDT-Former enables alignment between frozen graph encoders and LLMs without tuning the LLM backbone (excluding the embedding layer), resulting in computationally efficient finetuning, and achieves state-of-the-art results on MoleculeQA, Mol-Instructions, and property prediction benchmarks (TDC, MoleculeNet), underscoring its effectiveness for scalable and generalizable multimodal molecular understanding.
CompMarkGS: Robust Watermarking for Compressed 3D Gaussian Splatting
Authors: Sumin In; Youngdong Jang; Utae Jeong; MinHyuk Jang; Hyeongcheol Park; Eunbyung Park; Sangpil Kim
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: As 3D Gaussian Splatting (3DGS) is increasingly adopted in various academic and commercial applications due to its high-quality and real-time rendering capabilities, the need for copyright protection is growing. At the same time, its large model size requires efficient compression for storage and transmission. However, compression techniques, especially quantization-based methods, degrade the integrity of existing 3DGS watermarking methods, thus creating the need for a novel methodology that is robust against compression. To ensure reliable watermark detection under compression, we propose a compression-tolerant 3DGS watermarking method that preserves watermark integrity and rendering quality. Our approach utilizes an anchor-based 3DGS, embedding the watermark into anchor attributes, particularly the anchor feature, to enhance security and rendering quality. We also propose a quantization distortion layer that injects quantization noise during training, preserving the watermark after quantization-based compression. Moreover, we employ a frequency-aware anchor growing strategy that enhances rendering quality by effectively identifying Gaussians in high-frequency regions, and an HSV loss to mitigate color artifacts for further rendering quality improvement. Extensive experiments demonstrate that our proposed method preserves the watermark even under compression and maintains high rendering quality.
Hierarchy-of-Groups Policy Optimization for Long-Horizon Agentic Tasks
Authors: Shuo He; Lang Feng; Qi Wei; Xin Cheng; Lei Feng; Bo An
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Group-based reinforcement learning (RL), such as GRPO, has advanced the capabilities of large language models on long-horizon agentic tasks. To enable more fine-grained policy updates, recent research has increasingly shifted toward stepwise group-based policy optimization, which treats each step in a rollout trajectory independently while using a memory module to retain historical context. However, we find a key issue in estimating stepwise relative advantages, namely context inconsistency, where steps within the same group may differ in their historical contexts. Empirically, we reveal that this issue can lead to severely biased advantage estimation, thereby degrading policy optimization significantly. To address the issue, in this paper, we propose Hierarchy-of-Groups Policy Optimization (HGPO) for long-horizon agentic tasks. Specifically, within a group of rollout trajectories, HGPO assigns each step to multiple hierarchical groups according to the consistency of historical contexts. Then, for each step, HGPO computes distinct advantages within each group and aggregates them with an adaptive weighting scheme. In this way, HGPO can achieve a favorable bias-variance trade-off in stepwise advantage estimation, without extra models or rollouts. Evaluations on two challenging agentic tasks, ALFWorld and WebShop with Qwen2.5-1.5B-Instruct and Qwen2.5-7B-Instruct, show that HGPO significantly outperforms existing agentic RL methods under the same computational constraints. Code is available at https://github.com/langfengQ/verl-agent/tree/master/recipe/hgpo.
Fewer Battles, More Gain: An Information-Efficient Framework for Arena-based LLM Evaluation
Authors: Zirui Liu; Xianquan Wang; Yan Zhuang; Jiatong Li; Qi Liu; Shuanghong Shen; Mingyue Cheng; Shijin Wang
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Arena-based evaluation has become a key method for assessing large language models (LLMs) through head-to-head model comparisons, closely reflecting human preferences. However, current arena rating systems (e.g., ELO rating system) often suffer from inefficiencies due to exhaustive or random model pair annotations, leading to redundant evaluations, longer evaluation times, and lower overall efficiency. To address these challenges, we propose a novel adaptive model-pair selection algorithm. By leveraging the asymptotic normality of LLM ability estimation under sparse conditions, our approach strategically selects high-value model pairs, focusing on confrontations with the lowest variance. Specifically, we introduce Fisher information as a metric to guide model pair selection, optimizing the evaluation process through A-optimality and D-optimality. A-optimality minimizes estimation variance, ensuring balanced reliability across models, while D-optimality reduces uncertainty by maximizing the determinant of the Fisher Information Matrix. Extensive experiments on both simulated and real-world datasets demonstrate that our method outperforms existing approaches in terms of information efficiency and result reliability. Notably, our method offers a flexible, general toolkit that can be easily integrated into existing arena-based platforms, greatly improving scalability and efficiency for large-scale LLM evaluations.
TokUR: Token-Level Uncertainty Estimation for Large Language Model Reasoning
Authors: Tunyu Zhang; Haizhou Shi; Yibin Wang; Hengyi Wang; Xiaoxiao He; Zhuowei Li; Haoxian Chen; Ligong Han; Kai Xu; Huan Zhang; Dimitris N. Metaxas; Hao Wang
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: While Large Language Models (LLMs) have demonstrated impressive capabilities, their output quality remains inconsistent across various application scenarios, making it difficult to identify trustworthy responses, especially in complex tasks requiring multi-step reasoning.
In this paper, we propose a **Tok**en-level **U**ncertainty estimation framework for **R**easoning (**TokUR**) that enables LLMs to self-assess and self-improve their responses in mathematical reasoning.
Specifically, we introduce low-rank random weight perturbation during LLM decoding to generate predictive distributions for token-level uncertainty estimation, and we aggregate these uncertainty quantities to capture the semantic uncertainty of generated responses.
Experiments on mathematical reasoning datasets of varying difficulty demonstrate that TokUR exhibits a strong correlation with answer correctness and model robustness, and the uncertainty signals produced by TokUR can be leveraged to enhance the model’s reasoning performance at test time.
These results highlight the effectiveness of TokUR as a principled and scalable approach for improving the reliability and interpretability of LLMs in challenging reasoning tasks.