GenAI4ELab/papercli-papers huggingface dataset:
LLEMA: Evolutionary Search with LLMs for Multi-Objective Materials Discovery
Authors: Nikhil Abhyankar; Sanchit Kabra; Saaketh Desai; Chandan K. Reddy
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for MAterials discovery (**LLEMA**), a unified framework that couples the scientific knowledge embedded in large language models with chemistry-informed evolutionary rules and memory-based refinement. At each iteration, an LLM proposes crystallographically specified candidates under explicit property constraints; a surrogate-augmented oracle estimates physicochemical properties; and a multi-objective scorer updates success/failure memories to guide subsequent generations. Evaluated on **14 realistic tasks** that span electronics, energy, coatings, optics, and aerospace, LLEMA discovers candidates that are chemically plausible, thermodynamically stable, and property-aligned, achieving higher hit rates and improved Pareto front quality relative to generative and LLM-only baselines. Ablation studies confirm the importance of rule-guided generation, memory-based refinement, and surrogate prediction. By enforcing synthesizability and multi-objective trade-offs, LLEMA provides a principled approach to accelerating practical materials discovery. Project website: https://scientific-discovery.github.io/llema-project/
INO-SGD: Addressing Utility Imbalance under Individualized Differential Privacy
Authors: Xiao Tian; Jue Fan; Rachael Hwee Ling Sim; Bryan Kian Hsiang Low
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Differential privacy (DP) is widely employed in machine learning to protect confidential or sensitive training data from being revealed. As data owners gain greater control over their data due to personal data ownership, they are more likely to set their own privacy requirements, necessitating individualized DP (IDP) to fulfil such requests. In particular, owners of data from more sensitive subsets, such as positive cases of stigmatized diseases, likely set stronger privacy requirements, as leakage of such data could incur more serious societal impact. However, existing IDP algorithms induce a critical utility imbalance problem: Data from owners with stronger privacy requirements may be severely underrepresented in the trained model, resulting in poorer performance on similar data from subsequent users during deployment. In this paper, we analyze this problem and propose the INO-SGD algorithm, which strategically down-weights data within each batch to improve performance on the more private data across all iterations. Notably, our algorithm is specially designed to satisfy IDP, while existing techniques addressing utility imbalance neither satisfy IDP nor can be easily adapted to do so. Lastly, we demonstrate the empirical feasibility of our approach.
Polynomial Convergence of Riemannian Diffusion Models
Authors: Xingyu Xu; Ziyi Zhang; Yorie Nakahira; Guannan Qu; Yuejie Chi
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Diffusion generative models have demonstrated remarkable empirical success in the recent years and are now considered the state-of-the-art generative models in modern AI. These models consist of a forward process, which gradually diffuses the data distribution to a noise distribution spanning the whole space, and a backward process, which inverts this transformation to recover the data distribution from noise. Most of the existing literature assumes that the underlying space is Euclidean. However, in many practical applications, the data are constrained to lie on a submanifold of Euclidean space. Addressing this setting, de Bortoli et al. (2022) introduced Riemannian diffusion models and proved that using an exponentially small step size yields small sampling error in Wasserstein distance, provided the data distribution is smooth and strictly positive.
In this paper, we prove that a *polynomially small stepsize* suffices to guarantee small sampling error in total variation distance, without any assumption on the smoothness or positivity of the data distribution. Our analysis only requires mild and standard curvature assumptions on the underlying manifold. The main ingredients in our proof are Li-Yau estimate for log-gradient of heat kernel, and Minakshisundaram-Pleijel parametrix expansion for perturbed heat equation. Our approach opens the door to a sharper analysis of diffusion models on non-Euclidean spaces.
ZeroGR: A Generalizable and Scalable Framework for Zero-Shot Generative Retrieval
Authors: Weiwei Sun; Keyi Kong; Xinyu Ma; Shuaiqiang Wang; Dawei Yin; Maarten de Rijke; Zhaochun Ren; Yiming Yang
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Generative retrieval (GR) reformulates information retrieval (IR) by framing it as the generation of document identifiers (docids), thereby enabling end-to-end optimization and seamless integration with generative language models (LMs).
Despite notable progress under supervised training, GR still struggles to generalize to zero-shot IR scenarios, which are prevalent in real-world applications. 
To tackle this challenge, we propose ZeroGR, a zero-shot generative retrieval framework that uses natural language instructions to extend GR across a wide range of IR tasks.
Specifically, ZeroGR is composed of three key components: (i) an LM-based docid generator that unifies heterogeneous documents (e.g., text, tables, code) into semantically meaningful docids; (ii) an instruction-tuned query generator that generates diverse types of queries from natural language task descriptions to enhance corpus indexing; and (iii) a reverse annealing decoding strategy to balance precision and recall during docid generation. 
Furthermore, we introduce OpenInstIR, the most diverse open-source instructed retrieval dataset.
We investigate the impact of instruction fine-tuning scale and find that performance consistently improves as the number of IR tasks encountered during training increases.
Extensive experiments on the BEIR and MAIR benchmarks demonstrate that \textsc{ZeroGR} achieves competitive performance across a wide range of retrieval tasks, establishing a new state-of-the-art among GR methods. Our code is available at https://github.com/sunnweiwei/ZeroGR.
Reference-guided Policy Optimization for Molecular Optimization via LLM Reasoning
Authors: Xuan Li; Zhanke Zhou; Zongze Li; Jiangchao Yao; Yu Rong; Lu Zhang; Bo Han
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Large language models (LLMs) benefit substantially from supervised fine-tuning (SFT) and reinforcement learning with verifiable rewards (RLVR) in reasoning tasks. However, these recipes perform poorly in instruction-based molecular optimization, where each data point typically provides only a single optimized reference molecule and no step-by-step optimization trajectory. We reveal that answer-only SFT on the reference molecules collapses reasoning, and RLVR provides sparse feedback under similarity constraints due to the model's lack of effective exploration, which slows learning and limits optimization. To encourage the exploration of new molecules while balancing the exploitation of the reference molecules, we introduce **Re**ference-guided **P**olicy **O**ptimization (RePO), an optimization approach that learns from reference molecules without requiring trajectory data. At each update, RePO samples candidate molecules with their intermediate reasoning trajectories from the model and trains the model using verifiable rewards that measure property satisfaction under similarity constraints in an RL manner. Meanwhile, it applies reference guidance by keeping the policy’s intermediate reasoning trajectory as context and training only the answer in a supervised manner. Together, the RL term promotes exploration, while the guidance term mitigates reward sparsity and stabilizes training by grounding outputs to references when many valid molecular edits exist. Across molecular optimization benchmarks, RePO consistently outperforms SFT and RLVR baselines (e.g., GRPO), achieving improvements on the optimization metric (Success Rate $\times$ Similarity), improving balance across competing objectives, and generalizing better to unseen instruction styles. Our code is publicly available at https://github.com/tmlr-group/RePO.
Weak-to-Strong Diffusion with Reflection
Authors: Lichen Bai; Masashi Sugiyama; Zeke Xie
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: The goal of generative diffusion models is to align the learned distribution with the real data distribution through gradient score matching. However, inherent limitations of current generative models lead to an inevitable gap between generated data and real data. To address this, we propose Weak-to-Strong Diffusion (W2SD), a novel framework that utilizes the estimated gap between existing weak and strong models (i.e., weak-to-strong gap) to bridge the gap between an ideal model and a strong model. By employing a reflective operation that alternates between denoising and inversion with weak-to-strong gap, W2SD steers latent variables along sampling trajectories toward regions of the real data distribution. W2SD is highly flexible and broadly applicable, enabling diverse improvements through the strategic selection of weak-to-strong model pairs (e.g., DreamShaper vs. SD1.5, good experts vs. bad experts in MoE). Extensive experiments demonstrate that W2SD significantly improves human preference, aesthetic quality, and prompt adherence, achieving significantly improved performance across various modalities (e.g., image, video), architectures (e.g., UNet-based, DiT-based, MoE), and benchmarks. For example, Juggernaut-XL with W2SD can improve with the HPSv2 winning rate up to 90\% over the original results. Moreover, the performance gains achieved by W2SD markedly outweigh its additional computational overhead, while the cumulative improvements from different weak-to-strong gap further solidify its practical utility and deployability.
Practical estimation of the optimal classification error with soft labels and calibration
Authors: Ryota Ushio; Takashi Ishida; Masashi Sugiyama
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: While the performance of machine learning systems has experienced significant improvement in recent years, relatively little attention has been paid to the fundamental question: to what extent can we improve our models? This paper provides a means of answering this question in the setting of binary classification, which is practical and theoretically supported. We extend a previous work that utilizes soft labels for estimating the Bayes error, the optimal error rate, in two important ways. First, we theoretically investigate the properties of the bias of the hard-label-based estimator discussed in the original work. We reveal that the decay rate of the bias is adaptive to how well the two class-conditional distributions are separated, and it can decay significantly faster than the previous result suggested as the number of hard labels per instance grows. Second, we tackle a more challenging problem setting: estimation with _corrupted_ soft labels. One might be tempted to use calibrated soft labels instead of clean ones. However, we reveal that _calibration guarantee is not enough_, that is, even perfectly calibrated soft labels can result in a substantially inaccurate estimate. Then, we show that isotonic calibration can provide a statistically consistent estimator under an assumption weaker than that of the previous work. Our method is _instance-free_, i.e., we do not assume access to any input instances. This feature allows it to be adopted in practical scenarios where the instances are not available due to privacy issues. Experiments with synthetic and real-world datasets show the validity of our methods and theory. The code is available at https://github.com/RyotaUshio/bayes-error-estimation.
EEPO: Exploration-Enhanced Policy Optimization via Sample-Then-Forget
Authors: Liang Chen; Xueting Han; Qizhou Wang; Bo Han; Jing Bai; Hinrich Schuetze; Kam-Fai Wong
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Balancing exploration and exploitation remains a central challenge in reinforcement learning with verifiable rewards (RLVR) for large language models (LLMs). Current RLVR methods often overemphasize exploitation, leading to entropy collapse, diminished exploratory capacity, and ultimately limited performance gains. Although techniques that increase policy stochasticity can promote exploration, they frequently fail to escape dominant behavioral modes. This creates a self-reinforcing loop—repeatedly sampling and rewarding dominant modes—that further erodes exploration. We introduce **E**xploration-**E**nhanced **P**olicy **O**ptimization (**EEPO**), a framework that promotes exploration via two-stage rollouts with adaptive unlearning. In the first stage, the model generates half of the trajectories; it then undergoes a lightweight unlearning step to temporarily suppress these sampled responses, forcing the second stage to explore different regions of the output space. This *sample-then-forget* mechanism disrupts the self-reinforcing loop and promotes wider exploration during rollouts. Across five reasoning benchmarks, EEPO outperforms GRPO, achieving average relative gains of 24.3\% on Qwen2.5-3B, 33.0\% on Llama3.2-3B-Instruct, and 10.4\% on Qwen3-8B-Base.
Align-SAM: Seeking Flatter Minima for Better Cross-Subset Alignment
Authors: Van-Anh Nguyen; Mehrtash Harandi; Thanh-Toan Do; Linh Ngo Van; Dinh Phung; Trung Le
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Sharpness-Aware Minimization (SAM) has proven effective in enhancing deep neural network training by simultaneously minimizing the training loss and the sharpness of the loss landscape, thereby guiding models toward flatter minima that are empirically linked to improved generalization. From another perspective, generalization can be seen as a model’s ability to remain stable under distributional variability. In particular, effective learning requires that updates derived from different subsets or resamplings of the same data distribution remain consistent. In this work, we investigate the connection between the flatness induced by SAM and the alignment of gradients across random subsets of the data distribution, and propose \textit{Align-SAM} as a novel strategy to further enhance model generalization. Align-SAM extends the core principles of SAM by promoting optimization toward flatter minima on a primary subset (the training set), while simultaneously enforcing low loss on an auxiliary subset drawn from the same distribution. This dual-objective approach leads to solutions that are not only resilient to local perturbations but also robust against distributional shifts in each training iteration. Empirical evaluations demonstrate that Align-SAM consistently improves generalization across diverse datasets and challenging settings, including scenarios with noisy labels and limited data availability.
Micro-Macro Coupled Koopman Modeling on Graph for Traffic Flow Prediction
Authors: Bairan Xiang; Chenguang Zhao; Huan Yu
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Traffic systems are inherently multi-scale: microscopic vehicle interactions and macroscopic flow co-evolve nonlinearly. Microscopic models capture local interactions but miss flow evolution; macroscopic models enforce aggregated consistency yet overlook stochastic vehicle-level dynamics. We propose Micro–Macro Coupled Koopman Modeling (MMCKM), which lifts the coupled dynamics to a high-dimensional linear observation space for a unified linear-operator representation. Unlike grid-based discretizations, MMCKM adopts a vehicle-centric dynamic graph that preserves microscopic perturbations while respecting macroscopic conservation laws by discretizing   PDEs onto this graph. At the micro scale, scenario-adaptive Koopman evolvers selected by an Intent Discriminator are designed to model vehicle dynamics. A Koopman control module explicitly formulate how flow state influences individual vehicles, yielding bidirectional couplings. To our knowledge, this is the first work to jointly model vehicle trajectories and traffic flow density using a unified Koopman framework without requiring   historical trajectories. The proposed MMCKM is validated for trajectory prediction on NGSIM and HighD. While MMCKM uses only real-time measurement, it achieves comparable or even higher accuracy than history-dependent baselines.  We further analyze the effect of the operator interval and provide ablations to show the improvement by intent inference, macro-to-micro control, and diffusion. Code and implementation details are included to facilitate reproducibility.
A^2TG: Adaptive Anisotropic Textured Gaussians for Efficient 3D Scene Representation
Authors: Sheng-Chi Hsu; Ting-Yu Yen; Shih-Hsuan Hung; Hung-Kuo Chu
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Gaussian Splatting has emerged as a powerful representation for high-quality, real-time 3D scene rendering. While recent works extend Gaussians with learnable textures to enrich visual appearance, existing approaches allocate a fixed square texture per primitive, leading to inefficient memory usage and limited adaptability to scene variability. In this paper, we introduce adaptive anisotropic textured Gaussians (A$^2$TG), a novel representation that generalizes textured Gaussians by equipping each primitive with an anisotropic texture. Our method employs a gradient-guided adaptive rule to jointly determine texture resolution and aspect ratio, enabling non-uniform, detail-aware allocation that aligns with the anisotropic nature of Gaussian splats. This design significantly improves texture efficiency, reducing memory consumption while enhancing image quality. Experiments on multiple benchmark datasets demonstrate that A$^2$TG consistently outperforms fixed-texture Gaussian Splatting methods, achieving comparable rendering fidelity with substantially lower memory requirements.
What Do Large Language Models Know About Opinions?
Authors: Erfan Jahanparast; Zhiqing Hong; Serina Chang
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: What large language models (LLMs) know about human opinions has important implications for aligning LLMs with human values, simulating humans with LLMs, and understanding what LLMs learn during training.  While prior works have tested LLMs' knowledge of opinions via their next-token outputs, we present the first study to probe LLMs' internal knowledge of opinions, evaluating LLMs across 22 demographic groups on a wide range of topics.  First, we show that LLMs' internal knowledge of opinions far exceeds what is revealed by their outputs, with a 52-66\% improvement in alignment with the human answer distribution; this improvement is competitive with fine-tuning but nearly 300$\times$ less computationally expensive.  Second, we find that knowledge of opinions emerges rapidly in the middle layers of the LLM and identify the final unembeddings as the source of the discrepancy between internal knowledge and outputs.  Third, using sparse autoencoders, we trace the knowledge of opinions in the LLM's residual stream back to attention heads, and we identify specific attention head features that selectively encode different demographic groups. Through steerability experiments, we show that manipulating these features causally alters the LLM's outputs, aligning them more or less closely with different groups. These findings open new avenues for building value-aligned and computationally efficient LLMs, with applications in survey research, social simulation, and human-centered AI.  Our code is available at https://github.com/schang-lab/llm-opinions.
Partial Soft-Matching Distance For Neural Representational Comparison With Partial Unit Correspondence
Authors: Chaitanya Kapoor; Alex H Williams; Meenakshi Khosla
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Representational similarity metrics typically force all units to be matched, making them susceptible to noise and outliers common in neural representations. We extend the soft-matching distance to a partial optimal transport setting that allows some neurons to remain unmatched, yielding rotation-sensitive but robust correspondences. This partial soft-matching distance provides theoretical advantages---relaxing strict mass conservation while maintaining interpretable transport costs---and practical benefits through efficient neuron ranking in terms of cross-network alignment without costly iterative recomputation. In simulations, it preserves correct matches under outliers and reliably selects the correct model in noise-corrupted identification tasks. On fMRI data, it automatically excludes low-reliability voxels and produces voxel rankings by alignment quality that closely match computationally expensive brute-force approaches. It achieves higher alignment precision across homologous brain areas than standard soft-matching, which is forced to match all units regardless of quality. In deep networks, highly matched units exhibit similar maximally exciting images, while unmatched units show divergent patterns. This ability to partition by match quality enables focused analyses, \emph{e.g.,} testing whether networks have privileged axes even within their most aligned subpopulations. Overall, partial soft-matching provides a principled and practical method for representational comparison under partial correspondence.
Exploring the Potential of Encoder-free Architectures in 3D LMMs
Authors: Yiwen Tang; Ziyu Guo; Zhuhao Wang; Renrui Zhang; Qizhi Chen; Junli Liu; Delin Qu; Dong Wang; Bin Zhao; Xuelong Li
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Encoder-free architectures have been preliminarily explored in the 2D Large Multimodal Models (LMMs), yet it remains an open question whether they can be effectively applied to 3D understanding scenarios. In this paper, we present the first comprehensive investigation into the potential of encoder-free architectures to alleviate the challenges of encoder-based 3D LMMs. These long-standing challenges include the failure to adapt to varying point cloud resolutions during inference and the point features from the encoder not meeting the semantic needs of Large Language Models (LLMs). We identify key aspects for 3D LMMs to remove the pre-trained encoder and enable the LLM to assume the role of the 3D encoder: 1) We propose the LLM-embedded Semantic Encoding strategy in the pre-training stage, exploring the effects of various point cloud self-supervised losses. And we present the Hybrid Semantic Loss to extract high-level semantics. 2) We introduce the Hierarchical Geometry Aggregation strategy in the instruction tuning stage. This incorporates inductive bias into the LLM layers to focus on the local details of the point clouds. To the end, we present the first Encoder-free 3D LMM, **ENEL**. Our 7B model rivals the state-of-the-art model, PointLLM-PiSA-13B, achieving 57.91%, 61.0%, and 55.20% on the classification, captioning, and VQA tasks, respectively. Our results show that the encoder-free architecture is highly promising for replacing encoder-based architectures in the field of 3D understanding. The code is released at https://github.com/Ivan-Tang-3D/ENEL.