GenAI4ELab/papercli-papers huggingface dataset:
Non-stationary Equivariant Graph Neural Networks for Physical Dynamics Simulation
Authors: Chaohao Yuan; Maoji Wen; Ercan Engin KURUOGLU; Yang Liu; Jia Li; Tingyang Xu; Deli Zhao; Hong Cheng; Yu Rong
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: To enhance the generalization ability of graph neural networks (GNNs) in learning and simulation physical dynamics, a series of equivariant GNNs have been developed to incorporate the symmetric inductive bias. However, the existing methods do not take into account the non-stationarity nature of physical dynamics, where the joint distribution changes over time. Moreover, previous approaches for modeling non-stationary time series typically involve normalizing the data, which disrupts the symmetric assumption inherent in physical dynamics. To model the non-stationary physical dynamics while preserving the symmetric inductive bias, we introduce a Non-Stationary Equivariant Graph Neural Network (NS-EGNN) to capture the non-stationarity in physical dynamics while preserving the symmetric property of the model. Specifically, NS-EGNN employs Fourier Transform on segments of physical dynamics to extract time-varying frequency information from the trajectories. It then uses the first and second-order differences to mitigate non-stationarity, followed by pooling for future predictions. Through capturing varying frequency characteristics and alleviate the linear and quadric trend in the raw physical dynamics, NS-EGNN better models the temporal dependencies in the physical dynamics. NS-EGNN has been applied on various types of physical dynamics, including molecular, motion and protein dynamics. In various scenario, NS-EGNN consistently surpasses the performance of existing state-of-the-art algorithms, underscoring its effectiveness. The implementation of NS-EGNN is available at https://github.com/MaojiWEN/NS-EGNN.
Human Texts Are Outliers: Detecting LLM-generated Texts via Out-of-distribution Detection
Authors: Cong Zeng; Shengkun Tang; Yuanzhou Chen; Zhiqiang Shen; Wenchao Yu; Xujiang Zhao; Haifeng Chen; Wei Cheng; zhiqiang xu
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: The rapid advancement of large language models (LLMs) such as ChatGPT, DeepSeek, and Claude has significantly increased the presence of AI-generated text in digital communication. This trend has heightened the need for reliable detection methods to distinguish between human-authored and machine-generated content. Existing approaches both zero-shot methods and supervised classifiers largely conceptualize this task as a binary classification problem, often leading to poor generalization across domains and models. In this paper, we argue that such a binary formulation fundamentally mischaracterizes the detection task by assuming a coherent representation of human-written texts. In reality, human texts do not constitute a unified distribution, and their diversity cannot be effectively captured through limited sampling. This causes previous classifiers to memorize observed OOD characteristics rather than learn the essence of `non-ID' behavior, limiting generalization to unseen human-authored inputs. Based on this observation, we propose reframing the detection task as an out-of-distribution (OOD) detection problem, treating human-written texts as distributional outliers while machine-generated texts are in-distribution (ID) samples. To this end, we develop a detection framework using one-class learning method including DeepSVDD and HRN, and score-based learning techniques such as energy-based method, enabling robust and generalizable performance. Extensive experiments across multiple datasets validate the effectiveness of our OOD-based approach. Specifically, the OOD-based method achieves 98.3\% AUROC and AUPR with only 8.9\% FPR95 on DeepFake dataset. Moreover, we test our detection framework on multilingual, attacked, and unseen-model and -domain text settings, demonstrating the robustness and generalizability of our framework. Code will be released openly and also available in the supplementary materials.
Tight Bounds on the Distortion of Randomized and Deterministic Distributed Voting
Authors: Mohammad Abam; Davoud Kareshki; Marzie Nilipour; MohammadHossein Paydar; Masoud Seddighin
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: We study metric distortion in distributed voting, where $n$ voters are partitioned into $k$ groups, each selecting a local representative, and a final winner is chosen from these representatives (or from the entire set of candidates). This setting models systems like U.S. presidential elections, where state-level decisions determine the national outcome. We focus on four cost objectives from Anshelevich \et~\cite{anshelevich2022distortion}: $\avgavg$, $\avgmax$, $\maxavg$, and $\maxmax$. We present improved distortion bounds for both deterministic and randomized mechanisms, offering a near-complete characterization of distortion in this model.

For deterministic mechanisms, we reduce the upper bound for $\avgmax$ from $11$ to $7$, establish a tight lower bound of $5$ for $\maxavg$ (improving on $2+\sqrt{5}$), and tighten the upper bound for $\maxmax$ from $5$ to $3$.
For randomized mechanisms, we consider two settings: (i) only the second stage is randomized, and (ii) both stages may be randomized. In case (i), we prove tight bounds: $5\!-\!2/k$ for $\avgavg$, $3$ for $\avgmax$ and $\maxmax$, and $5$ for $\maxavg$. In case (ii), we show tight bounds of $3$ for $\maxavg$ and $\maxmax$, and nearly tight bounds for $\avgavg$ and $\avgmax$ within $[3\!-\!2/n,\ 3\!-\!2/(kn^*)]$ and $[3\!-\!2/n,\ 3]$, respectively, where $n^*$ denotes the largest group size.
Statistical Inference for Gradient Boosting Regression
Authors: Haimo Fang; Kevin Tan; Giles Hooker
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: Gradient boosting is widely popular due to its flexibility and predictive accuracy. However, statistical inference and uncertainty quantification for gradient boosting remain challenging and under-explored. We propose a unified framework for statistical inference in gradient boosting regression. Our framework integrates dropout or parallel training with a recently proposed regularization procedure called Boulevard that allows for a central limit theorem (CLT) for boosting. With these enhancements, we surprisingly find that \textit{increasing} the dropout rate and the number of trees grown in parallel at each iteration substantially enhances signal recovery and overall performance. Our resulting algorithms enjoy similar CLTs, which we use to construct built-in confidence intervals, prediction intervals, and rigorous hypothesis tests for assessing variable importance in only $O(nd^2)$ time with the Nyström method. Numerical experiments verify the asymptotic normality and demonstrate that our algorithms perform well, do not require early stopping, interpolate between regularized boosting and random forests, and confirm the validity of their built-in statistical inference procedures.
Provable Sample-Efficient Transfer Learning Conditional Diffusion Models via Representation Learning
Authors: Ziheng Cheng; Tianyu Xie; Shiyue Zhang; Cheng Zhang
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: While conditional diffusion models have achieved remarkable success in various applications, they require abundant data to train from scratch, which is often infeasible in practice. To address this issue, transfer learning has emerged as an essential paradigm in small data regimes. Despite its empirical success, the theoretical underpinnings of transfer learning conditional diffusion models remain unexplored. In this paper, we take the first step towards understanding the sample efficiency of transfer learning conditional diffusion models through the lens of representation learning. Inspired by practical training procedures, we assume that there exists a low-dimensional representation of conditions shared across all tasks. Our analysis shows that with a well-learned representation from source tasks, the sample complexity of target tasks can be reduced substantially. Numerical experiments are also conducted to verify our results.
Rethinking Verification for LLM Code Generation: From Generation to Testing
Authors: Zihan Ma; Taolin Zhang; Maosongcao; Junnan Liu; Wenwei Zhang; Minnan Luo; Songyang Zhang; Kai Chen
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: Large language models (LLMs) have recently achieved notable success in code‑generation benchmarks such as HumanEval and LiveCodeBench. However, a detailed examination reveals that these evaluation suites often comprise only a limited number of homogeneous test cases, resulting in subtle faults going undetected. This not only artificially inflates measured performance but also compromises accurate reward estimation in reinforcement learning frameworks utilizing verifiable rewards (RLVR). To address these critical shortcomings, we systematically investigate the test-case generation (TCG) task by proposing multi-dimensional metrics designed to rigorously quantify test-suite thoroughness. Furthermore, we introduce a human-LLM collaborative method (SAGA), leveraging human programming expertise with LLM reasoning capability, aimed at significantly enhancing both the coverage and the quality of generated test cases. In addition, we develop a TCGBench to facilitate the study of the TCG task. Experiments show that SAGA achieves a detection rate of 90.62\% and a verifier accuracy of 32.58\% on TCGBench. The Verifier Accuracy (Verifier Acc) of the code generation evaluation benchmark synthesized by SAGA is 10.78\% higher than that of LiveCodeBench-v6. These results demonstrate the effectiveness of our proposed method. We hope this work contributes to building a scalable foundation for reliable LLM code evaluation, further advancing RLVR in code generation, and paving the way for automated adversarial test synthesis and adaptive benchmark integration.
Lyapunov-Stable Adaptive Control for Multimodal Concept Drift
Authors: Tianyu Pan; Mengdi Zhu; Alexa Jordyn Cole; Ronald Wilson; Damon L. Woodard
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: Multimodal learning systems often struggle in non-stationary environments due to concept drift, where changing data distributions can degrade performance. Modality-specific drifts and the lack of mechanisms for continuous, stable adaptation compound this challenge. This paper introduces LS-OGD, a novel adaptive control framework for robust multimodal learning in the presence of concept drift. LS-OGD uses an online controller that dynamically adjusts the model's learning rate and the fusion weights between different data modalities in response to detected drift and evolving prediction errors. We prove that under bounded drift conditions, the LS-OGD system's prediction error is uniformly ultimately bounded and converges to zero if the drift ceases. Additionally, we demonstrate that the adaptive fusion strategy effectively isolates and mitigates the impact of severe modality-specific drift, thereby ensuring system resilience and fault tolerance. These theoretical guarantees establish a principled foundation for developing reliable and continuously adapting multimodal learning systems.
GUI-Actor: Coordinate-Free Visual Grounding for GUI Agents
Authors: Qianhui Wu; Kanzhi Cheng; Rui Yang; Chaoyun Zhang; Jianwei Yang; Huiqiang Jiang; Jian Mu; Baolin Peng; Bo Qiao; Reuben Tan; Si Qin; Lars Liden; Qingwei Lin; Huan Zhang; Tong Zhang; Jianbing Zhang; Dongmei Zhang; Jianfeng Gao
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: One of the principal challenges in building VLM-powered GUI agents is visual grounding—localizing the appropriate screen region for action execution based on both the visual content and the textual plans. Most existing work formulates this as a text-based coordinate generation task. However, these approaches suffer from several limitations: weak spatial-semantic alignment due to lack of explicit spatial supervision; inability to handle ambiguous supervision targets, as single-point predictions penalize valid variations; and a mismatch between the dense nature of screen coordinates and the coarse, patch-level granularity of visual features extracted by models like Vision Transformers. In this paper, we propose **GUI-Actor**, a VLM-based method for coordinate-free GUI grounding. At its core, **GUI-Actor** introduces an attention-based action head that learns to align a dedicated `<ACTOR>` token with all relevant visual patch tokens, enabling the model to propose one or more action regions in a single forward pass. In line with this, we further design a grounding verifier to evaluate and select the most plausible action region from the candidates proposed for action execution. Extensive experiments show that **GUI-Actor** outperforms prior state-of-the-art methods on multiple GUI action grounding benchmarks, with improved generalization to unseen screen resolutions and layouts. Notably, **GUI-Actor-7B** achieves scores of **40.7** with Qwen2-VL and **44.6** with Qwen2.5-VL as backbones, outperforming **UI-TARS-72B (38.1)** on ScreenSpot-Pro, with significantly fewer parameters and training data. Furthermore, by incorporating the verifier, we find that fine-tuning only the newly introduced action head (~100M parameters for 7B model) while keeping the VLM backbone frozen is sufficient to achieve performance comparable to previous state-of-the-art models, highlighting that **GUI-Actor** can endow the underlying VLM with effective grounding capabilities without compromising its general-purpose strengths. Project page: [https://aka.ms/GUI-Actor](https://aka.ms/GUI-Actor)
GLVD: Guided Learned Vertex Descent
Authors: Pol Caselles; Francesc Moreno-Noguer
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: Existing 3D face modeling methods usually depend on 3D Morphable Models, which inherently constrain the representation capacity to fixed shape priors. Optimization-based approaches offer high-quality reconstructions but tend to be computationally expensive. In this work, we introduce GLVD, a hybrid method for 3D face reconstruction from few-shot images that extends Learned Vertex Descent (LVD) by integrating per-vertex neural field optimization with global structural guidance from dynamically predicted 3D keypoints. By incorporating relative spatial encoding, GLVD iteratively refines mesh vertices without requiring dense 3D supervision. This enables expressive and adaptable geometry reconstruction while maintaining computational efficiency. GLVD achieves state-of-the-art performance in single-view settings and remains highly competitive in multi-view scenarios, all while substantially reducing inference time.
Private Hyperparameter Tuning with Ex-Post Guarantee
Authors: Badih Ghazi; Pritish Kamath; Alexander Knop; Ravi Kumar; Pasin Manurangsi; Chiyuan Zhang
Venue: NeurIPS 2025 (NeurIPS 2025 spotlight)

Abstract: The conventional approach in differential privacy (DP) literature formulates the privacy-utility tradeoff with a "privacy-first" perspective: 
for a predetermined level of privacy, a certain utility is achievable. 
However, practitioners often operate under a "utility-first" paradigm, prioritizing a desired level of utility and then determining 
the corresponding privacy cost.
        
Wu et al. [2019] initiated a formal study of this ``utility-first'' perspective by introducing ex-post DP. 
They demonstrated that by adding correlated Laplace noise and progressively reducing it on demand, a sequence of increasingly
accurate estimates of a private parameter can be generated, with the privacy cost attributed only to the least noisy iterate released. 
This led to a Laplace mechanism variant that achieves a specified utility with minimal privacy loss.
However, their work, and similar findings by Whitehouse et al. [2023], are primarily limited to simple mechanisms based
on Laplace or Gaussian noise. 
        
In this paper, we significantly generalize these results.  In particular, we extend the findings of Wu et al. [2019] and Liu and Talwar [2019] 
to support any sequence of private estimators, incurring at most a doubling of the original privacy budget. 
Furthermore, we demonstrate that hyperparameter tuning for these estimators, including the selection of an optimal privacy budget, 
can be performed without additional privacy cost. 
Finally, we extend our results to  ex-post R\'{e}nyi DP, further broadening the applicability of utility-first privacy mechanisms.
Latent Retrieval Augmented Generation of Cross-Domain Protein Binders
Authors: Zishen Zhang; Xiangzhe Kong; Wenbing Huang; Yang Liu
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: Designing protein binders targeting specific sites, which requires to generate realistic and functional interaction patterns, is a fundamental challenge in drug discovery. Current structure-based generative models are limited in generating nterfaces with sufficient rationality and interpretability. In this paper, we propose **R**etrieval-**A**ugmented **Di**ffusion for **A**lig**n**ed interfa**ce** (**RADiAnce**), a new framework that leverages known interfaces to guide the design of novel binders. By unifying retrieval and generation in a shared contrastive latent space, our model efficiently identifies relevant interfaces for a given binding site and seamlessly integrates them through a conditional latent diffusion generator, enabling cross-domain interface transfer. Extensive exeriments show that
**RADiAnce** significantly outperforms baseline models across multiple metrics, including binding affinity and recovery of geometries and interactions.
Additional experimental results validate cross-domain generalization, demonstrating that retrieving interfaces from diverse domains, such as peptides, antibodies, and protein fragments, enhances the generation performance of binders for other domains. Our work establishes a new paradigm for protein binder design that successfully bridges retrieval-based knowledge and generative AI, opening new possibilities for drug discovery.
Latency NMS Attacks: Is It Real Life or Is It Just Fantasy?
Authors: Jean-Philippe Monteuuis; Cong Chen; Jonathan Petit
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: ``Caught in a landslide, no escape from reality" summarizes the state of the research in AI offense: an attack might work on paper but does not necessarily in practice. In the last 5 years, we have seen the rise of latency attacks against computer vision systems. Most of them targeted 2D object detection, especially its Non-Max-Suppression (NMS) block, via adversarial images. However, we uncovered that, when tested in realistic deployment settings, the NMS latency attacks, accepted to top conferences, have very limited negative effects. In this paper, we define an evaluation framework (EVADE) to assess the practicality of attacks, and apply it to state-of-the-art NMS latency attacks. Attacks were tested on different hardware platforms, and different model formats and quantization. Results show that these attacks are not able to generate the claimed latency increase, nor transfer to other models (from the same family or not). 
Moreover, the latency increases remain within the latency requirements of downstream tasks in our evaluation, suggesting limited practical impact under these conditions. We also tested three defenses, which were successful in mitigating the NMS latency attacks. Therefore, in their current form, NMS latency attacks are just fantasy.
A Implies B: Circuit Analysis in LLMs for Propositional Logical Reasoning
Authors: Guan Zhe Hong; Nishanth Dikkala; Enming Luo; Cyrus Rashtchian; Xin Wang; Rina Panigrahy
Venue: NeurIPS 2025 (NeurIPS 2025 spotlight)

Abstract: Due to the size and complexity of modern large language models (LLMs), it has proven challenging to uncover the underlying mechanisms that models use to solve reasoning problems. For instance, is their reasoning for a specific problem localized to certain parts of the network? Do they break down the reasoning problem into modular components that are then executed as sequential steps as we go deeper in the model? To better understand the reasoning capability of LLMs, we study a minimal propositional logic problem that requires combining multiple facts to arrive at a solution. By studying this problem on Mistral and Gemma models, up to 27B parameters, we illuminate the core components the models use to solve such logic problems. From a mechanistic interpretability point of view, we use causal mediation analysis to uncover the pathways and components of the LLMs' reasoning processes. Then, we offer fine-grained insights into the functions of attention heads in different layers. We not only find a sparse circuit that computes the answer, but we decompose it into sub-circuits that have four distinct and modular uses. Finally, we reveal that three distinct models -- Mistral-7B, Gemma-2-9B and Gemma-2-27B -- contain analogous but not identical mechanisms.
Acceleration via silver step-size on Riemannian manifolds with applications to Wasserstein space
Authors: Jiyoung Park; Abhishek Roy; Jonathan W. Siegel; Anirban Bhattacharya
Venue: NeurIPS 2025 (NeurIPS 2025 poster)

Abstract: There is extensive literature on accelerating first-order optimization methods in an Euclidean setting. Under which conditions such acceleration is feasible in Riemannian optimization problems is an active area of research. Motivated by the recent success of silver stepsize methods in the Euclidean setting, we undertake a study of such algorithms in the Riemannian setting. We provide the new class of algorithms determined by the choice of vector transport that allows the silver stepsize acceleration on Riemannian manifolds for the function classes associated with the corresponding vector transport. As a core application, we show that our algorithm recovers the standard Wasserstein gradient descent on the 2-Wasserstein space and, as a result, provides the first provable accelerated gradient method for potential functional optimization problems in the Wasserstein space. In addition, we validate the numerical strength of the algorithm for standard benchmark tasks on the space of symmetric positive definite matrices.
Optimal and Provable Calibration in High-Dimensional Binary Classification: Angular Calibration and Platt Scaling
Authors: Yufan Li; Pragya Sur
Venue: NeurIPS 2025 (NeurIPS 2025 spotlight)

Abstract: We study the fundamental problem of calibrating a linear binary classifier of the form \(\sigma(\hat{w}^\top x)\), where the feature vector \(x\) is Gaussian, \(\sigma\) is a link function, and \(\hat{w}\) is an estimator of the true linear weight $w^\star$. By interpolating with a noninformative \emph{chance classifier}, we construct a well-calibrated predictor whose interpolation weight depends on the angle \(\angle(\hat{w}, w_\star)\) between the estimator \(\hat{w}\) and the true linear weight \(w_\star\). We establish that this angular calibration approach is provably well-calibrated in a high-dimensional regime where the number of samples and features both diverge, at a comparable rate. The angle \(\angle(\hat{w}, w_\star)\)  can be consistently estimated. Furthermore, the resulting predictor is uniquely \emph{Bregman-optimal}, minimizing the Bregman divergence to the true label distribution within a suitable class of calibrated predictors.
Our work is the first to provide a calibration strategy that satisfies both calibration and optimality properties provably in high dimensions. Additionally, we identify conditions under which a classical Platt-scaling predictor converges to our Bregman-optimal calibrated solution. Thus, Platt-scaling also inherits these desirable properties provably in high dimensions.