GenAI4ELab/papercli-papers huggingface dataset:
The Logical Expressiveness of Temporal GNNs via Two-Dimensional Product Logics
Authors: Marco Sälzer; Przemysław Andrzej Wałęga; Martin Lange
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: In recent years, the expressive power of various neural architectures---including graph neural networks (GNNs), transformers, and recurrent neural networks---has been characterised using tools from logic and formal language theory. As the capabilities of basic architectures are becoming well understood, increasing attention is turning to models that combine multiple architectural paradigms. Among them particularly important, and challenging to analyse, are temporal extensions of GNNs, which integrate both spatial (graph-structure) and temporal (evolution over time) dimensions. In this paper, we initiate the study of logical characterisation of temporal GNNs by connecting them to two-dimensional product logics. We show that the expressive power of temporal GNNs depends on how graph and temporal components are combined. In particular, temporal GNNs that apply static GNNs recursively over time can capture all properties definable in the product logic of (past) propositional temporal logic PTL and the modal logic K. In contrast, architectures such as graph-and-time TGNNs and global TGNNs can only express restricted fragments of this  logic, where the interaction between temporal and spatial operators is syntactically constrained. These provide us with the first results on the logical expressiveness of temporal GNNs.
Practical Kernel Selection for Kernel-based Conditional Independence Test
Authors: Wenjie Wang; Mingming Gong; Biwei Huang; James Bailey; Bo Han; Kun Zhang; Feng Liu
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: Conditional independence (CI) testing is a fundamental yet challenging task in modern statistics and machine learning. 
One pivotal class of methods for assessing conditional independence encompasses kernel-based approaches, known for assessing CI by detecting general conditional dependence without imposing strict assumptions on relationships or data distributions.
As with any method utilizing kernels, selecting appropriate kernels is crucial for precise identification. 
However, it remains underexplored in kernel-based CI methods, where the kernels are often determined manually or heuristically.
In this paper, we analyze and propose a kernel parameter selection approach for the kernel-based conditional independence test (KCI).
The kernel parameters are selected based on the ratio of the statistic to the asymptotic variance, which approximates the test power for the given parameters at large sample sizes. 
The search procedure is grid-based, allowing for parallelization with manageable additional computation time.
We theoretically demonstrate the consistency of the proposed criterion and conduct extensive experiments on both synthetic and real data to show the effectiveness of our method.
Geometric Logit Decoupling for Energy-Based Graph Out-of-distribution Detection
Authors: Min Wang; Hao Yang; Qing Cheng; Jincai Huang
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: GNNs have achieved remarkable performance across a range of tasks, but their reliability under distribution shifts remains a significant challenge. In particular, energy-based OOD detection methods—which compute energy scores from GNN logits—suffer from unstable performance due to a fundamental coupling between the norm and direction of node embeddings. Our analysis reveals that this coupling leads to systematic misclassification of high-norm OOD samples and hinders reliable ID–OOD separation. Interestingly, GNNs also exhibit a desirable inductive bias known as angular clustering, where embeddings of the same class align in direction. Motivated by these observations, we propose GeoEnergy (Geometric Logit Decoupling for Energy-Based OOD Detection), a plug-and-play framework that enforces hyperspherical logit geometry by normalizing class weights while preserving embedding norms. This decoupling yields more structured energy distributions, sharper intra-class alignment, and improved calibration. GeoEnergy can be integrated into existing energy-based GNNs without retraining or architectural modification. Extensive experiments demonstrate that GeoEnergy consistently improves OOD detection performance and confidence reliability across various benchmarks and distribution shifts.
An Efficient Orlicz-Sobolev Approach for Transporting Unbalanced Measures on a Graph
Authors: Tam Le; Truyen Nguyen; Hideitsu Hino; Kenji Fukumizu
Venue: NeurIPS 2025 (NeurIPS 2025 spotlight)

Abstract: We investigate optimal transport (OT) for measures on graph metric spaces with different total masses. To mitigate the limitations of traditional $L^p$ geometry, Orlicz-Wasserstein (OW) and generalized Sobolev transport (GST) employ \emph{Orlicz geometric structure}, leveraging convex functions to capture nuanced geometric relationships and remarkably contribute to advance certain machine learning approaches. However, both OW and GST are restricted to measures with equal total mass, limiting their applicability to real-world scenarios where mass variation is common, and input measures may have noisy supports, or outliers. To address unbalanced measures, OW can either incorporate mass constraints or marginal discrepancy penalization, but this leads to a more complex two-level optimization problem. Additionally, GST provides a scalable yet rigid framework, which poses significant challenges to extend GST to accommodate nonnegative measures. To tackle these challenges, in this work we revisit the entropy partial transport (EPT) problem. By exploiting Caffarelli \& McCann's insights, we develop a novel variant of EPT endowed with Orlicz geometric structure, called \emph{Orlicz-EPT}. We establish theoretical background to solve Orlicz-EPT using a binary search algorithmic approach. Especially, by leveraging  the dual EPT and the underlying graph structure, we formulate a novel regularization approach that leads to the proposed \emph{Orlicz-Sobolev transport} (OST). Notably, we demonstrate that OST can be efficiently computed by simply solving a univariate optimization problem, in stark contrast to the intensive computation needed for Orlicz-EPT. Building on this, we derive geometric structures for OST and draw its connections to other transport distances. We empirically illustrate that OST is several-order faster than Orlicz-EPT. Furthermore, we show preliminary evidence on the advantages of OST for measures on a graph in document classification and topological data analysis.
Entropy-Calibrated Label Distribution Learning
Authors: Yunan Lu; Bowen Xue; Xiuyi Jia; Lei Yang
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: Label Distribution Learning (LDL) has emerged as a powerful framework for estimating complete conditional label distributions, providing crucial reliability for risk-sensitive decision-making tasks. While existing LDL algorithms exhibit competent performance under the conventional LDL performance evaluation methods, two key limitations remain: (1) current algorithms systematically underperform on the samples with low-entropy label distributions, which can be particularly valuable for decision making, and (2) the conventional performance evaluation methods are inherently biased due to the numerical imbalance of samples. In this paper, through empirical and theoretical analyses, we find that excessive cohesion between anchor vectors contributes significantly to the observed entropy bias phenomenon in LDL algorithms. Accordingly, we propose an inter-anchor angular regularization term that mitigates cohesion among anchor vectors by penalizing over-small angles. Besides, to alleviate the numerical imbalance of high-entropy samples in test set, we propose an entropy-calibrated aggregation strategy that obtains the overall model performance by evaluating performance on the low-entropy and high-entropy subsets of the overall test set separately. Finally, we conduct extensive experiments on various real-world datasets to demonstrate the effectiveness of our proposal.
Causality Meets the Table: Debiasing LLMs for Faithful TableQA via Front-Door Intervention
Authors: Zhen Yang; Ziwei Du; Minghan Zhang; Wei Du; Jie Chen; Fulan Qian; Shu Zhao
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: Table Question Answering (TableQA) combines natural language understanding and structured data reasoning, posing challenges in semantic interpretation and logical inference. Recent advances in Large Language Models (LLMs) have improved TableQA performance through Direct Prompting and Agent paradigms. However, these models often rely on spurious correlations, as they tend to overfit to token co-occurrence patterns in pretraining corpora, rather than perform genuine reasoning. To address this issue, we propose Causal Intervention TableQA (CIT), which is based on a structural causal graph and applies front-door adjustment to eliminate bias caused by token co-occurrence. CIT formalizes TableQA as a causal graph and identifies token co-occurrence patterns as confounders. By applying front-door adjustment, CIT guides question variant generation and reasoning to reduce confounding effects. Experiments on multiple benchmarks show that CIT achieves state-of-the-art performance, demonstrating its effectiveness in mitigating bias. Consistent gains across various LLMs further confirm its generalizability.
WorldMem: Long-term Consistent World Simulation with Memory
Authors: Zeqi Xiao; Yushi LAN; Yifan Zhou; Wenqi Ouyang; Shuai Yang; Yanhong Zeng; Xingang Pan
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: World simulation has gained increasing popularity due to its ability to model virtual environments and predict the consequences of actions. However, the limited temporal context window often leads to failures in maintaining long-term consistency, particularly in preserving 3D spatial consistency. In this work, we present WorldMem, a framework that enhances scene generation with a memory bank consisting of memory units that store memory frames and states (e.g., poses and timestamps). By employing state-aware memory attention that effectively extracts relevant information from these memory frames based on their states, our method is capable of accurately reconstructing previously observed scenes, even under significant viewpoint or temporal gaps. Furthermore, by incorporating timestamps into the states, our framework not only models a static world but also captures its dynamic evolution over time, enabling both perception and interaction within the simulated world. Extensive experiments in both virtual and real scenarios validate the effectiveness of our approach.
DeepDiver: Adaptive Web-Search Intensity Scaling via Reinforcement Learning
Authors: Wenxuan Shi; Haochen Tan; Chuqiao Kuang; Xiaoguang Li; Hanting Chen; Xiaozhe Ren; Yasheng Wang; Lu Hou; Lifeng Shang
Venue: NeurIPS 2025 (NeurIPS 2025 spotlight)

Abstract: Information seeking demands iterative evidence gathering and reflective reasoning, yet large language models (LLMs) still struggle with it in open-web question answering. Existing prompting and supervised fine-tuning (SFT) methods remain fixed by prompt rules or training corpora, and are usually benchmarked only on well-structured wiki sources, limiting real-world adaptability. We introduce $\textbf{WebPuzzle}$, a 24k-sample training and 275-sample test benchmark that evaluates information seeking on the live internet, across both wiki and open-domain queries. Leveraging 7k WebPuzzle instances, we develop $\textbf{DeepDiver}$, a reinforcement-learning (RL) framework that cultivates $\textbf{Search Intensity Scaling (SIS)}$—an emergent ability to escalate search frequency and depth instead of settling on overconfident, under-evidenced answers. With SIS, Qwen2.5-7B-Instruct and Pangu-7B-Reasoner attain performance on real-web tasks comparable to the 671B-parameter DeepSeek-R1. We detail DeepDiver’s curriculum from cold-start SFT to a well designed RL procedure, and show that its seeking policy generalized from closed-ended queries to open-ended generation such as long-form writing. Our results advance adaptive information seeking in LLMs and provide a rigorous benchmark for future work.
Enhancing LLM Planning for Robotics Manipulation through Hierarchical Procedural Knowledge Graphs
Authors: Jiacong Zhou; Jiaxu Miao; Xianyun Wang; Jun Yu
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: Large Language Models (LLMs) have shown the promising planning capabilities for robotic manipulation, which advances the development of embodied intelligence significantly. However, existing LLM-driven robotic manipulation approaches excel at simple pick-and-place tasks but are insufficient for complex manipulation tasks due to inaccurate procedural knowledge. Besides, for embodied intelligence, equipping a large scale LLM is energy-consuming and inefficient, which affects its real-world application.
To address the above problems, we propose Hierarchical Procedural Knowledge Graphs (\textbf{HP-KG}) to enhance LLMs for complex robotic planning while significantly reducing the demand for LLM scale in robotic manipulation. 
Considering that the complex real-world tasks require multiple steps, and each step is composed of robotic-understandable atomic actions, we design a hierarchical knowledge graph structure to model the relationships between tasks, steps, and actions. This design bridges the gap between human instructions and robotic manipulation actions. To construct HP-KG, we develop an automatic knowledge graph construction framework powered by LLM-based multi-agents, which eliminates costly manual efforts while maintaining high-quality graph structures. 
The resulting HP-KG encompasses over 40k activity steps across more than 6k household tasks, spanning diverse everyday scenarios. Extensive experiments demonstrate that small scale LLMs (7B) enhanced by our HP-KG significantly improve the planning capabilities, which are stronger than 72B LLMs only. Encouragingly, our approach remains effective on the most powerful GPT-4o model.
MOOSE-Chem2: Exploring LLM Limits in Fine-Grained Scientific Hypothesis Discovery via Hierarchical Search
Authors: Zonglin Yang; Wanhao Liu; Ben Gao; Yujie Liu; Wei Li; Tong Xie; Lidong Bing; Wanli Ouyang; Erik Cambria; Dongzhan Zhou
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: Large language models (LLMs) have shown promise in automating scientific hypothesis generation, yet existing approaches primarily yield coarse-grained hypotheses lacking critical methodological and experimental details. We introduce and formally define the new task of fine-grained scientific hypothesis discovery, which entails generating detailed, experimentally actionable hypotheses from coarse initial research directions. We frame this as a combinatorial optimization problem and investigate the upper limits of LLMs' capacity to solve it when maximally leveraged. Specifically, we explore four foundational questions: (1) how to best harness an LLM's internal heuristics to formulate the fine-grained hypothesis it itself would judge as the most promising among all the possible hypotheses it might generate, based on its own internal scoring-thus defining a latent reward landscape over the hypothesis space; (2) whether such LLM-judged better hypotheses exhibit stronger alignment with ground-truth hypotheses; (3) whether shaping the reward landscape using an ensemble of diverse LLMs of similar capacity yields better outcomes than defining it with repeated instances of the strongest LLM among them; and (4) whether an ensemble of identical LLMs provides a more reliable reward landscape than a single LLM. To address these questions, we propose a hierarchical search method that incrementally proposes and integrates details into the hypothesis, progressing from general concepts to specific experimental configurations. We show that this hierarchical process smooths the reward landscape and enables more effective optimization. Empirical evaluations on a new benchmark of expert-annotated fine-grained hypotheses from recent literature show that our method consistently outperforms strong baselines.
DevFD : Developmental Face Forgery Detection by Learning Shared and Orthogonal LoRA Subspaces
Authors: Tianshuo Zhang; Li Gao; Siran Peng; Xiangyu Zhu; Zhen Lei
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: The rise of realistic digital face generation and manipulation poses significant social risks. The primary challenge lies in the rapid and diverse evolution of generation techniques, which often outstrip the detection capabilities of existing models. To defend against the ever-evolving new types of forgery, we need to enable our model to quickly adapt to new domains with limited computation and data while avoiding forgetting previously learned forgery types. In this work, we posit that genuine facial samples are abundant and relatively stable in acquisition methods, while forgery faces continuously evolve with the iteration of manipulation techniques. Given the practical infeasibility of exhaustively collecting all forgery variants, we frame face forgery detection as a continual learning problem and allow the model to develop as new forgery types emerge. Specifically, we employ a Developmental Mixture of Experts (MoE) architecture that uses LoRA models as its individual experts. These experts are organized into two groups: a Real-LoRA to learn and refine knowledge of real faces, and multiple Fake-LoRAs to capture incremental information from different forgery types. To prevent catastrophic forgetting, we ensure that the learning direction of Fake-LoRAs is orthogonal to the established subspace. Moreover, we integrate orthogonal gradients into the orthogonal loss of Fake-LoRAs, preventing gradient interference throughout the training process of each task. Experimental results under both the datasets and manipulation types incremental protocols demonstrate the effectiveness of our method.
Interactive Cross-modal Learning for Text-3D Scene Retrieval
Authors: Yanglin Feng; Yongxiang Li; Yuan Sun; Yang Qin; Dezhong Peng; Peng Hu
Venue: NeurIPS 2025 (NeurIPS 2025 oral)

Abstract: Text-3D Scene Retrieval (T3SR) aims to retrieve relevant scenes using linguistic queries. Although traditional T3SR methods have made significant progress in capturing fine-grained associations, they implicitly assume that query descriptions are information-complete. In practical deployments, however, limited by the capabilities of users and models, it is difficult or even impossible to directly obtain a perfect textual query suiting the entire scene and model, thereby leading to performance degradation. To address this issue, we propose a novel Interactive Text-3D Scene Retrieval Method (IDeal), which promotes the enhancement of the alignment between texts and 3D scenes through continuous interaction. To achieve this, we present an Interactive Retrieval Refinement framework (IRR), which employs a questioner to pose contextually relevant questions to an answerer in successive rounds that either promote detailed probing or encourage exploratory divergence within scenes. Upon the iterative responses received from the answerer, IRR adopts a retriever to perform both feature-level and semantic-level information fusion, facilitating scene-level interaction and understanding for more precise re-rankings. To bridge the domain gap between queries and interactive texts, we propose an Interaction Adaptation Tuning strategy (IAT). IAT mitigates the discriminability and diversity risks among augmented text features that approximate the interaction text domain, achieving contrastive domain adaptation for our retriever. Extensive experimental results on three datasets demonstrate the superiority of IDeal. Code is available at https://github.com/Yangl1nFeng/IDeal.
Space Group Equivariant Crystal Diffusion
Authors: Rees Chang; Angela Pak; Alex Guerra; Ni Zhan; Nick Richardson; Elif Ertekin; Ryan P Adams
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: Accelerating inverse design of crystalline materials with generative models has significant implications for a range of technologies. Unlike other atomic systems, 3D crystals are invariant to discrete groups of isometries called the space groups. Crucially, these space group symmetries are known to heavily influence materials properties. We propose SGEquiDiff, a crystal generative model which naturally handles space group constraints with space group invariant likelihoods. SGEquiDiff consists of an SE(3)-invariant, telescoping discrete sampler of crystal lattices; permutation-invariant, transformer-based autoregressive sampling of Wyckoff positions, elements, and numbers of symmetrically unique atoms; and space group equivariant diffusion of atomic coordinates. We show that space group equivariant vector fields automatically live in the tangent spaces of the Wyckoff positions. SGEquiDiff achieves state-of-the-art performance on standard benchmark datasets as assessed by quantitative proxy metrics and quantum mechanical calculations. Our code is available at https://github.com/rees-c/sgequidiff.
Agents Robust to Distribution Shifts Learn Causal World Models Even Under Mediation
Authors: Matteo Ceriscioli; Karthika Mohan
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: In this work, we prove that agents capable of adapting to distribution shifts must have learned the causal model of their environment even in the presence of mediation. This term describes situations where an agent's actions affect its environment, a dynamic common to most real-world settings. For example, a robot in an industrial plant might interact with tools, move through space, and transform products to complete its task. We introduce an algorithm for eliciting causal knowledge from robust agents using optimal policy oracles, with the flexibility to incorporate prior causal knowledge. We further demonstrate its effectiveness in mediated single-agent scenarios and multi-agent environments. We identify conditions under which the presence of a single robust agent is sufficient to recover the full causal model and derive optimal policies for other agents in the same environment. Finally, we show how to apply these results to sequential decision-making tasks modeled as Partially Observable Markov Decision Processes (POMDPs).
MetaGS: A Meta-Learned Gaussian-Phong Model for Out-of-Distribution 3D Scene Relighting
Authors: Yumeng He; Yunbo Wang
Venue: NeurIPS 2025 (NeurIPS 2025 spotlight)

Abstract: Out-of-distribution (OOD) 3D relighting requires novel view synthesis under unseen lighting conditions that differ significantly from the observed images. Existing relighting methods, which assume consistent light source distributions between training and testing, often degrade in OOD scenarios. We introduce **MetaGS** to tackle this challenge from two perspectives. First, we propose a meta-learning approach to train 3D Gaussian splatting, which explicitly promotes learning generalizable Gaussian geometries and appearance attributes across diverse lighting conditions, even with biased training data. Second, we embed fundamental physical priors from the *Blinn-Phong* reflection model into Gaussian splatting, which enhances the decoupling of shading components and leads to more accurate 3D scene reconstruction. Results on both synthetic and real-world datasets demonstrate the effectiveness of MetaGS in challenging OOD relighting tasks, supporting efficient point-light relighting and generalizing well to unseen environment lighting maps.