OpenRaiser/Intern-Atlas huggingface dataset:
AMBER: Adaptive Mesh Generation by Iterative Mesh Resolution Prediction
Venue: Conference NeurIPS 2025
Year: 2025

The cost and accuracy of simulating complex physical systems using the Finite Element Method (FEM) scales with the resolution of the underlying mesh. Adaptive meshes improve computational efficiency by refining resolution in critical regions, but typically require task-specific heuristics or cumbersome manual design by a human expert. We propose Adaptive Meshing By Expert Reconstruction (AMBER), a supervised learning approach to mesh adaptation. Starting from a coarse mesh, AMBER iteratively predicts the sizing field, i.e., a function mapping from the geometry to the local element size of the target mesh, and uses this prediction to produce a new intermediate mesh using an out-of-the-box mesh generator. This process is enabled through a hierarchical graph neural network, and relies on data augmentation by automatically projecting expert labels onto AMBER-generated data during training. We evaluate AMBER on 2D and 3D datasets, including classical physics problems, mechanical components, and real-world industrial designs with human expert meshes. AMBER generalizes to unseen geometries and consistently outperforms multiple recent baselines, including ones using Graph and Convolutional Neural Networks, and Reinforcement Learning-based approaches.
Soft Task-Aware Routing of Experts for Equivariant Representation Learning
Venue: Conference NeurIPS 2025
Year: 2025

Equivariant representation learning aims to capture variations induced by input transformations in the representation space, whereas invariant representation learning encodes semantic information by disregarding such transformations. Recent studies have shown that jointly learning both types of representations is often beneficial for downstream tasks, typically by employing separate projection heads. However, this design overlooks information shared between invariant and equivariant learning, which leads to redundant feature learning and inefficient use of model capacity. To address this, we introduce Soft Task-Aware Routing (STAR), a routing strategy for projection heads that models them as experts. STAR induces the experts to specialize in capturing either shared or task-specific information, thereby reducing redundant feature learning. We validate this effect by observing lower canonical correlations between invariant and equivariant embeddings. Experimental results show consistent improvements across diverse transfer learning tasks. The code is available at https://github.com/YonseiML/star.
Robust Estimation Under Heterogeneous Corruption Rates
Venue: Conference NeurIPS 2025
Year: 2025

We study the problem of robust estimation under heterogeneous corruption rates, where each sample may be independently corrupted with a known but non-identical probability. This setting arises naturally in distributed and federated learning, crowdsourcing, and sensor networks, yet existing robust estimators typically assume uniform or worst-case corruption, ignoring structural heterogeneity. For mean estimation for multivariate bounded distributions and univariate gaussian distributions, we give tight minimax rates for all heterogeneous corruption patterns. For multivariate gaussian mean estimation and linear regression, we establish the minimax rate for squared error up to a factor of $\sqrt{d}$, where $d$ is the dimension. Roughly, our findings suggest that samples beyond a certain corruption threshold may be discarded by the optimal estimators -- this threshold is determined by the empirical distribution of the corruption rates given.
3D-GSRD: 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding
Venue: Conference NeurIPS 2025
Year: 2025

Masked graph modeling (MGM) is a promising approach for molecular representation learning (MRL).However, extending the success of re-mask decoding from 2D to 3D MGM is non-trivial, primarily due to two conflicting challenges: avoiding 2D structure leakage to the decoder, while still providing sufficient 2D context for reconstructing re-masked atoms. To address these challenges, we propose 3D-GSRD: a 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding. The core innovation of 3D-GSRD lies in its Selective Re-mask Decoding(SRD), which re-masks only 3D-relevant information from encoder representations while preserving the 2D graph structures. This SRD is synergistically integrated with a 3D Relational-Transformer(3D-ReTrans) encoder alongside a structure-independent decoder. We analyze that SRD, combined with the structure-independent decoder, enhances the encoder's role in MRL. Extensive experiments show that 3D-GSRD achieves strong downstream performance, setting a new state-of-the-art on 7 out of 8 targets in the widely used MD17 molecular property prediction benchmark. The code is released at https://github.com/WuChang0124/3D-GSRD.
SteerConf: Steering LLMs for Confidence Elicitation
Venue: Conference NeurIPS 2025
Year: 2025

Large Language Models (LLMs) exhibit impressive performance across diverse domains but often suffer from overconfidence, limiting their reliability in critical applications. We propose SteerConf, a novel framework that systematically steers LLMs' confidence scores to improve their calibration and reliability. SteerConf introduces three key components: (1) a steering prompt strategy that guides LLMs to produce confidence scores in specified directions (e.g., conservative or optimistic) by leveraging prompts with varying steering levels; (2) a steered confidence consistency measure that quantifies alignment across multiple steered confidences to enhance calibration; and (3) a steered confidence calibration method that aggregates confidence scores using consistency measures and applies linear quantization for answer selection. SteerConf operates without additional training or fine-tuning, making it broadly applicable to existing LLMs. Experiments on seven benchmarks spanning professional knowledge, common sense, ethics, and reasoning tasks, using advanced LLM models (GPT-3.5, LLaMA 3, GPT-4), demonstrate that SteerConf significantly outperforms existing methods, often by a significant margin. Our findings highlight the potential of steering the confidence of LLMs to enhance their reliability for safer deployment in real-world applications.
MoniTor: Exploiting Large Language Models with Instruction for Online Video Anomaly Detection
Venue: Conference NeurIPS 2025
Year: 2025

Video Anomaly Detection (VAD) aims to locate unusual activities or behaviors within videos. Recently, offline VAD has garnered substantial research attention, which has been invigorated by the progress in large language models (LLMs) and vision-language models (VLMs), offering the potential for a more nuanced understanding of anomalies. However, online VAD has seldom received attention due to real-time constraints and computational intensity. In this paper, we introduce a novel Memory-based online scoring queue scheme for Training-free VAD (MoniTor), to address the inherent complexities in online VAD. Specifically, MoniTor applies a streaming input to VLMs, leveraging the capabilities of pre-trained large-scale models. To capture temporal dependencies more effectively, we incorporate a novel prediction mechanism inspired by Long Short-Term Memory (LSTM) networks. This ensures the model can effectively model past states and leverage previous predictions to identify anomalous behaviors. Thereby, it better understands the current frame. Moreover, we design a scoring queue and an anomaly prior to dynamically store recent scores and cover all anomalies in the monitoring scenario, providing guidance for LLMs to distinguish between normal and abnormal behaviors over time. We evaluate MoniTor on two large datasets (i.e., UCF-Crime and XD-Violence) containing various surveillance and real-world scenarios. The results demonstrate that MoniTor outperforms state-of-the-art methods and is competitive with weakly supervised methods without training. Code is available at https://github.com/YsTvT/MoniTor.
Classical Planning with LLM-Generated Heuristics: Challenging the State of the Art with Python Code
Venue: Conference NeurIPS 2025
Year: 2025

In recent years, large language models (LLMs) have shown remarkable capabilities in various artificial intelligence problems. However, they fail to plan reliably, even when prompted with a detailed definition of the planning task. Attempts to improve their planning capabilities, such as chain-of-thought prompting, fine-tuning, and explicit "reasoning" still yield incorrect plans and usually fail to generalize to larger tasks. In this paper, we show how to use LLMs to generate correct plans, even for out-of-distribution tasks of increasing size. For a given planning domain, we ask an LLM to generate several domain-dependent heuristic functions in the form of Python code, evaluate them on a set of training tasks within a greedy best-first search, and choose the strongest one. The resulting LLM-generated heuristics solve many more unseen test tasks than state-of-the-art domain-independent heuristics for classical planning. They are even competitive with the strongest learning algorithm for domain-dependent planning. These findings are especially remarkable given that our proof-of-concept implementation is based on an unoptimized Python planner and the baselines all build upon highly optimized C++ code. In some domains, the LLM-generated heuristics expand fewer states than the baselines, revealing that they are not only efficiently computable, but sometimes even more informative than the state-of-the-art heuristics. Overall, our results show that sampling a set of planning heuristic function programs can significantly improve the planning capabilities of LLMs.
MPCache: MPC-Friendly KV Cache Eviction for Efficient Private LLM Inference
Venue: Conference NeurIPS 2025
Year: 2025

Private large language model (LLM) inference based on secure multi-party computation (MPC) achieves formal data privacy protection but suffers from significant latency overhead, especially for long input sequences. While key-value (KV) cache eviction and sparse attention algorithms have been proposed for efficient LLM inference in plaintext, they are not designed for MPC and cannot benefit private LLM inference directly. In this paper, we propose an accurate and MPC-friendly KV cache eviction framework, dubbed MPCache, building on the observation that historical tokens in a long sequence may have different effects on the downstream decoding. Hence, MPCache combines a look-once static eviction algorithm to discard unimportant KV cache and a query-aware dynamic selection algorithm to activate only a small subset of KV cache for attention computation. MPCache further incorporates a series of optimizations for efficient dynamic KV cache selection, including MPC-friendly similarity approximation, hierarchical KV cache clustering, and cross-layer index-sharing strategy. Extensive experiments demonstrate that MPCache consistently outperforms prior-art KV cache eviction baselines across different generation tasks and achieves 1.8 ~ 2.01x and 3.39 ~ 8.37x decoding latency and communication reduction on different sequence lengths, respectively.
Human-assisted Robotic Policy Refinement via Action Preference Optimization
Venue: Conference NeurIPS 2025
Year: 2025

Establishing a reliable and iteratively refined robotic system is essential for deploying real-world applications. While Vision-Language-Action (VLA) models are widely recognized as the foundation model for such robotic deployment, their reliance on offline expert demonstrations critically limits their capacity for post-deployment refinement. To mitigate this limitation, we introduce Action Preference Optimization (APO), a method designed to refine VLA models by human-assisted preference alignment gathered through interaction with environments. This method begins with a human-robot collaboration framework for reliable failure correction and interaction trajectory collection through human intervention. However, directly leveraging these interaction trajectories for preference optimization is non-trivial due to the challenges of irreversible robotic actions and token distribution mismatch. To solve this, APO proposes an adaptive reweighting algorithm with binary desirability signals derived from interaction, empowering VLA models effectively suppress failure-prone actions while enhancing corrective action adaptation. Ultimately, APO equips VLA models with the crucial capability to learn from failure, paving the way for their iterative refinement and reliable deployment in dynamic environments. The experiments conducted in simulation and real-world scenarios prove superior generalization and robustness of our human-assisted framework across a variety of manipulation tasks. We believe this work could bring insights for efficient and stable optimization of VLA models through human-robot collaboration. The code and dataset are released at https://github.com/GeWu-Lab/Action-Preference-Optimization
CALM-PDE: Continuous and Adaptive Convolutions for Latent Space Modeling of Time-dependent PDEs
Venue: Conference NeurIPS 2025
Year: 2025

Solving time-dependent Partial Differential Equations (PDEs) using a densely discretized spatial domain is a fundamental problem in various scientific and engineering disciplines, including modeling climate phenomena and fluid dynamics. However, performing these computations directly in the physical space often incurs significant computational costs. To address this issue, several neural surrogate models have been developed that operate in a compressed latent space to solve the PDE. While these approaches reduce computational complexity, they often use Transformer-based attention mechanisms to handle irregularly sampled domains, resulting in increased memory consumption. In contrast, convolutional neural networks allow memory-efficient encoding and decoding but are limited to regular discretizations. Motivated by these considerations, we propose CALM-PDE, a model class that efficiently solves arbitrarily discretized PDEs in a compressed latent space. We introduce a novel continuous convolution-based encoder-decoder architecture that uses an epsilon-neighborhood-constrained kernel and learns to apply the convolution operator to adaptive and optimized query points. We demonstrate the effectiveness of CALM-PDE on a diverse set of PDEs with both regularly and irregularly sampled spatial domains. CALM-PDE is competitive with or outperforms existing baseline methods while offering significant improvements in memory and inference time efficiency compared to Transformer-based methods.
A Principle of Targeted Intervention for Multi-Agent Reinforcement Learning
Venue: Conference NeurIPS 2025
Year: 2025

Steering cooperative multi-agent reinforcement learning (MARL) towards desired outcomes is challenging, particularly when the global guidance from a human on the whole multi-agent system is impractical in a large-scale MARL. On the other hand, designing external mechanisms (e.g., intrinsic rewards and human feedback) to coordinate agents mostly relies on empirical studies, lacking a easy-to-use research tool. In this work, we employ multi-agent influence diagrams (MAIDs) as a graphical framework to address the above issues. First, we introduce the concept of MARL interaction paradigms (orthogonal to MARL learning paradigms), using MAIDs to analyze and visualize both unguided self-organization and global guidance mechanisms in MARL. Then, we design a new MARL interaction paradigm, referred to as the targeted intervention paradigm that is applied to only a single targeted agent, so the problem of global guidance can be mitigated. In implementation, we introduce a causal inference technique, referred to as Pre-Strategy Intervention (PSI), to realize the targeted intervention paradigm. Since MAIDs can be regarded as a special class of causal diagrams, a composite desired outcome that integrates the primary task goal and an additional desired outcome can be achieved by maximizing the corresponding causal effect through the PSI. Moreover, the bundled relevance graph analysis of MAIDs provides a tool to identify whether an MARL learning paradigm is workable under the design of an MARL interaction paradigm. In experiments, we demonstrate the effectiveness of our proposed targeted intervention, and verify the result of relevance graph analysis.
Strassen Attention, Split VC Dimension and Compositionality in Transformers
Venue: Conference NeurIPS 2025
Year: 2025

We propose the first method to show theoretical limitations for one-layer softmax transformers with arbitrarily many precision bits (even infinite). We establish those limitations for three tasks that require advanced reasoning. The first task, Match 3 (Sanford et al., 2023), requires looking at all possible token triplets in an input sequence. The second and third tasks address compositionality-based reasoning: function composition (Peng et al., 2024) and binary relations composition, respectively. We formally prove the inability of one-layer softmax Transformers to solve any of these tasks. To overcome these limitations, we introduce Strassen attention and prove that, equipped with this mechanism, a one-layer transformer can in principle solve all these tasks. Importantly, we show that it enjoys sub-cubic running-time complexity, making it more scalable than similar previously proposed mechanisms, such as higher-order attention (Sanford et al., 2023). To complement our theoretical findings, we experimentally studied Strassen attention and compared it against standard (Vaswani et al, 2017), higher-order attention (Sanford et al., 2023), and triangular attention (Bergen et al. 2021). Our results help to disentangle all these attention mechanisms, highlighting their strengths and limitations. In particular, Strassen attention outperforms standard attention significantly on all the tasks. Altogether, understanding the theoretical limitations can guide research towards scalable attention mechanisms that improve the reasoning abilities of Transformers.
OLinear: A Linear Model for Time Series Forecasting in Orthogonally Transformed Domain
Venue: Conference NeurIPS 2025
Year: 2025

This paper presents $\mathbf{OLinear}$, a $\mathbf{linear}$-based multivariate time series forecasting model that operates in an $\mathbf{o}$rthogonally transformed domain. Recent forecasting models typically adopt the temporal forecast (TF) paradigm, which directly encode and decode time series in the time domain. However, the entangled step-wise dependencies in series data can hinder the performance of TF. To address this, some forecasters conduct encoding and decoding in the transformed domain using fixed, dataset-independent bases (e.g., sine and cosine signals in the Fourier transform). In contrast, we utilize $\mathbf{OrthoTrans}$, a data-adaptive transformation based on an orthogonal matrix that diagonalizes the series' temporal Pearson correlation matrix. This approach enables more effective encoding and decoding in the decorrelated feature domain and can serve as a plug-in module to enhance existing forecasters. To enhance the representation learning for multivariate time series, we introduce a customized linear layer, $\mathbf{NormLin}$, which employs a normalized weight matrix to capture multivariate dependencies. Empirically, the NormLin module shows a surprising performance advantage over multi-head self-attention, while requiring nearly half the FLOPs. Extensive experiments on 24 benchmarks and 140 forecasting tasks demonstrate that OLinear consistently achieves state-of-the-art performance with high efficiency. Notably, as a plug-in replacement for self-attention, the NormLin module consistently enhances Transformer-based forecasters. The code and datasets are available at https://anonymous.4open.science/r/OLinear
Dynamical Low-Rank Compression of Neural Networks with Robustness under Adversarial Attacks
Venue: Conference NeurIPS 2025
Year: 2025

Deployment of neural networks on resource-constrained devices demands models that are both compact and robust to adversarial inputs. However, compression and adversarial robustness often conflict. In this work, we introduce a dynamical low-rank training scheme enhanced with a novel spectral regularizer that controls the condition number of the low-rank core in each layer. This approach mitigates the sensitivity of compressed models to adversarial perturbations without sacrificing accuracy on clean data. The method is model- and data-agnostic, computationally efficient, and supports rank adaptivity to automatically compress the network at hand. Extensive experiments across standard architectures, datasets, and adversarial attacks show the regularized networks can achieve over 94% compression while recovering or improving adversarial accuracy relative to uncompressed baselines.
VLA-OS: Structuring and Dissecting Planning Representations and Paradigms in Vision-Language-Action Models
Venue: Conference NeurIPS 2025
Year: 2025

Recent studies on Vision-Language-Action (VLA) models have shifted from the end-to-end action-generation paradigm toward a pipeline involving task planning followed by action generation, demonstrating improved performance on various complex, long-horizon manipulation tasks. However, existing approaches vary significantly in terms of network architectures, planning paradigms, representations, and training data sources, making it challenging for researchers to identify the precise sources of performance gains and components to be further improved. To systematically investigate the impacts of different planning paradigms and representations isolating from network architectures and training data, in this paper, we introduce VLA-OS, a unified VLA architecture series capable of various task planning paradigms, and design a comprehensive suite of controlled experiments across diverse object categories (rigid and deformable), visual modalities (2D and 3D), environments (simulation and real-world), and end-effectors (grippers and dexterous hands). Our results demonstrate that: 1) visually grounded planning representations are generally better than language planning representations; 2) the Hierarchical-VLA paradigm generally achieves superior or comparable performance than other paradigms on task performance, pretraining, generalization ability, scalability, and continual learning ability, albeit at the cost of slower training and inference speeds.