OpenRaiser/Intern-Atlas huggingface dataset:
TimeEmb: A Lightweight Static-Dynamic Disentanglement Framework for Time Series Forecasting
Venue: Conference NeurIPS 2025
Year: 2025

Temporal non-stationarity, the phenomenon that time series distributions change over time, poses fundamental challenges to reliable time series forecasting. Intuitively, the complex time series can be decomposed into two factors, \ie time-invariant and time-varying components, which indicate static and dynamic patterns, respectively. Nonetheless, existing methods often conflate the time-varying and time-invariant components, and jointly learn the combined long-term patterns and short-term fluctuations, leading to suboptimal performance facing distribution shifts. To address this issue, we initiatively propose a lightweight static-dynamic decomposition framework, TimeEmb, for time series forecasting. TimeEmb innovatively separates time series into two complementary components: (1) time-invariant component, captured by a novel global embedding module that learns persistent representations across time series, and (2) time-varying component, processed by an efficient frequency-domain filtering mechanism inspired by full-spectrum analysis in signal processing. Experiments on real-world datasets demonstrate that TimeEmb outperforms state-of-the-art baselines and requires fewer computational resources. We conduct comprehensive quantitative and qualitative analyses to verify the efficacy of static-dynamic disentanglement. This lightweight framework can also improve existing time-series forecasting methods with simple integration. To ease reproducibility, the code is available at https://github.com/showmeon/TimeEmb.
ProSpero: Active Learning for Robust Protein Design Beyond Wild-Type Neighborhoods
Venue: Conference NeurIPS 2025
Year: 2025

Designing protein sequences of both high fitness and novelty is a challenging task in data-efficient protein engineering. Exploration beyond wild-type neighborhoods often leads to biologically implausible sequences or relies on surrogate models that lose fidelity in novel regions. Here, we propose ProSpero, an active learning framework in which a frozen pre-trained generative model is guided by a surrogate updated from oracle feedback. By integrating fitness-relevant residue selection with biologically-constrained Sequential Monte Carlo sampling, our approach enables exploration beyond wild-type neighborhoods while preserving biological plausibility. We show that our framework remains effective even when the surrogate is misspecified. ProSpero consistently outperforms or matches existing methods across diverse protein engineering tasks, retrieving sequences of both high fitness and novelty.
Approximating Shapley Explanations in Reinforcement Learning
Venue: Conference NeurIPS 2025
Year: 2025

Reinforcement learning has achieved remarkable success in complex decision-making environments, yet its lack of transparency limits its deployment in practice, especially in safety-critical settings. Shapley values from cooperative game theory provide a principled framework for explaining reinforcement learning; however, the computational cost of Shapley explanations is an obstacle to their use. We introduce FastSVERL, a scalable method for explaining reinforcement learning by approximating Shapley values. FastSVERL is designed to handle the unique challenges of reinforcement learning, including temporal dependencies across multi-step trajectories, learning from off-policy data, and adapting to evolving agent behaviours in real time. FastSVERL introduces a practical, scalable approach for principled and rigorous interpretability in reinforcement learning.
BEAST: Efficient Tokenization of B-Splines Encoded Action Sequences for Imitation Learning
Venue: Conference NeurIPS 2025
Year: 2025

We present the B-spline Encoded Action Sequence Tokenizer (BEAST), a novel action tokenizer that encodes action sequences into compact discrete or continuous tokens using B-splines. In contrast to existing action tokenizers based on vector quantization or byte pair encoding, BEAST requires no separate tokenizer training and consistently produces tokens of uniform length, enabling fast action sequence generation via parallel decoding. Leveraging our B-spline formulation, BEAST inherently ensures generating smooth trajectories without discontinuities between adjacent segments. We extensively evaluate BEAST by integrating it with three distinct model architectures: a Variational Autoencoder (VAE) with continuous tokens, a decoder-only Transformer with discrete tokens, and Florence-2, a pretrained Vision-Language Model with an encoder-decoder architecture, demonstrating BEAST's compatibility and scalability with large pretrained models. We evaluate BEAST across three established benchmarks consisting of 166 simulated tasks and on three distinct robot settings with a total of 8 real-world tasks. Experimental results demonstrate that BEAST (i) significantly reduces both training and inference computational costs, and (ii) consistently generates smooth, high-frequency control signals suitable for continuous control tasks while (iii) reliably achieves competitive task success rates compared to state-of-the-art methods.
Latent Mixture of Symmetries for Sample-Efficient Dynamic Learning
Venue: Conference NeurIPS 2025
Year: 2025

Learning dynamics is essential for model-based control and Reinforcement Learning in engineering systems, such as robotics and power systems. However, limited system measurements, such as those from low-resolution sensors, demand sample-efficient learning. Symmetry provides a powerful inductive bias by characterizing equivariant relations in system states to improve sample efficiency. While recent methods attempt to discover symmetries from data, they typically assume a single global symmetry group and treat symmetry discovery and dynamic learning as separate tasks, leading to limited expressiveness and error accumulation. In this paper, we propose the Latent Mixture of Symmetries (Latent MoS), an expressive model that captures a mixture of symmetry-governed latent factors from complex dynamical measurements. Latent MoS focuses on dynamic learning while locally and provably preserving the underlying symmetric transformations. To further capture long-term equivariance, we introduce a hierarchical architecture that stacks MoS blocks. Numerical experiments in diverse physical systems demonstrate that Latent MoS outperforms state-of-the-art baselines in interpolation and extrapolation tasks while offering interpretable latent representations suitable for future geometric and safety-critical analyses.
Post Hoc Regression Refinement via Pairwise Rankings
Venue: Conference NeurIPS 2025
Year: 2025

Accurate prediction of continuous properties is essential to many scientific and engineering tasks. Although deep-learning regressors excel with abundant labels, their accuracy deteriorates in data-scarce regimes. We introduce RankRefine, a model-agnostic, plug-and-play post hoc method that refines regression with expert knowledge coming from pairwise rankings. Given a query item and a small reference set with known properties, RankRefine combines the base regressor's output with a rank-based estimate via inverse variance weighting, requiring no retraining. In molecular property prediction task, RankRefine achieves up to 10% relative reduction in mean absolute error using only 20 pairwise comparisons obtained through a general-purpose large language model (LLM) with no finetuning. As rankings provided by human experts or general-purpose LLMs are sufficient for improving regression across diverse domains, RankRefine offers practicality and broad applicability, especially in low-data settings.
Towards Understanding Transformers in Learning Random Walks
Venue: Conference NeurIPS 2025
Year: 2025

Transformers have proven highly effective across various applications, especially in handling sequential data such as natural languages and time series. However, transformer models often lack clear interpretability, and the success of transformers has not been well understood in theory. In this paper, we study the capability and interpretability of transformers in learning a family of classic statistical models, namely random walks on circles. We theoretically demonstrate that, after training with gradient descent, a one-layer transformer model can achieve optimal accuracy in predicting random walks. Importantly, our analysis reveals that the trained model is interpretable: the trained softmax attention serves as a token selector, focusing on the direct parent state; subsequently, the value matrix executes a one-step probability transition to predict the location of the next state based on this parent state. We also show that certain edge cases not covered by our theory are indeed failure cases, demonstrating that our theoretical conditions are tight. By investigating these success and failure cases, it is revealed that gradient descent with small initialization may fail or struggle to converge to a good solution in certain simple tasks even beyond random walks. Experiments are conducted to support our theoretical findings.
Centralized Reward Agent for Knowledge Sharing and Transfer in Multi-Task Reinforcement Learning
Venue: Conference NeurIPS 2025
Year: 2025

Reward shaping is effective in addressing the sparse-reward challenge in reinforcement learning (RL) by providing immediate feedback through auxiliary, informative rewards. Based on the reward shaping strategy, we propose a novel multi-task reinforcement learning framework that integrates a centralized reward agent (CRA) and multiple distributed policy agents. The CRA functions as a knowledge pool, aimed at distilling knowledge from various tasks and distributing it to individual policy agents to improve learning efficiency. Specifically, the shaped rewards serve as a straightforward metric for encoding knowledge. This framework not only enhances knowledge sharing across established tasks but also adapts to new tasks by transferring meaningful reward signals. We validate the proposed method on both discrete and continuous domains, including the representative Meta-World benchmark, demonstrating its robustness in multi-task sparse-reward settings and its effective transferability to unseen tasks.
Optimal Rates  for Generalization of Gradient Descent for Deep ReLU Classification
Venue: Conference NeurIPS 2025
Year: 2025

Recent advances have significantly improved our understanding of the generalization performance of gradient descent (GD) methods in deep neural networks. A natural and fundamental question is whether GD can achieve generalization rates comparable to the minimax optimal rates established in the kernel setting. Existing results either yield suboptimal rates of $O(1/\sqrt{n})$, or focus on networks with smooth activation functions, incurring exponential dependence on network depth $L$. In this work, we establish optimal generalization rates for GD with deep ReLU networks by carefully trading off optimization and generalization errors, achieving only polynomial dependence on depth. Specifically, under the assumption that the data are NTK separable from the margin $γ$, we prove an excess risk rate of $\widetilde{O}(L^4 (1 + γL^2) / (n γ^2))$, which aligns with the optimal SVM-type rate $\widetilde{O}(1 / (n γ^2))$ up to depth-dependent factors. A key technical contribution is our novel control of activation patterns near a reference model, enabling a sharper Rademacher complexity bound for deep ReLU networks trained with gradient descent.
Attack via Overfitting: 10-shot Benign Fine-tuning to Jailbreak LLMs
Venue: Conference NeurIPS 2025
Year: 2025

Despite substantial efforts in safety alignment, recent research indicates that Large Language Models (LLMs) remain highly susceptible to jailbreak attacks. Among these attacks, finetuning-based ones that compromise LLMs' safety alignment via fine-tuning stand out due to its stable jailbreak performance. In particular, a recent study indicates that fine-tuning with as few as 10 harmful question-answer (QA) pairs can lead to successful jailbreaking across various harmful questions. However, such malicious fine-tuning attacks are readily detectable and hence thwarted by moderation models. In this paper, we demonstrate that LLMs can be jailbroken by fine-tuning with only 10 benign QA pairs; our attack exploits the increased sensitivity of LLMs to fine-tuning data after being overfitted. Specifically, our fine-tuning process starts with overfitting an LLM via fine-tuning with benign QA pairs involving identical refusal answers. Further fine-tuning is then performed with standard benign answers, causing the overfitted LLM to forget the refusal attitude and thus provide compliant answers regardless of the harmfulness of a question. We implement our attack on the ten LLMs and compare it with five existing baselines. Experiments demonstrate that our method achieves significant advantages in both attack effectiveness and attack stealth. Our findings expose previously unreported security vulnerabilities in current LLMs and provide a new perspective on understanding how LLMs' security is compromised, even with benign fine-tuning. Our code is available at https://github.com/ZHIXINXIE/tenBenign.
Knowledge Graph Enhanced Generative Multi-modal Models for Class-Incremental Learning
Venue: Conference NeurIPS 2025
Year: 2025

Continual learning in computer vision faces the critical challenge of catastrophic forgetting, where models struggle to retain prior knowledge while adapting to new tasks. Although recent studies have attempted to leverage the generalization capabilities of pre-trained models to mitigate overfitting on current tasks, models still tend to forget details of previously learned categories as tasks progress, leading to misclassification. To address these limitations, we introduce a novel Knowledge Graph Enhanced Generative Multi-modal model (KG-GMM) that builds an evolving knowledge graph throughout the learning process. Our approach utilizes relationships within the knowledge graph to augment the class labels and assigns different relations to similar categories to enhance model differentiation. During testing, we propose a Knowledge Graph Augmented Inference method that locates specific categories by analyzing relationships within the generated text, thereby reducing the loss of detailed information about old classes when learning new knowledge and alleviating forgetting. Experiments demonstrate that our method effectively leverages relational information to help the model correct mispredictions, achieving state-of-the-art results in both conventional CIL and few-shot CIL settings, confirming the efficacy of knowledge graphs at preserving knowledge in the continual learning scenarios.
The emergence of sparse attention: impact of data distribution and benefits of repetition
Venue: Conference NeurIPS 2025
Year: 2025

Emergence is a fascinating property of large language models and neural networks more broadly: as models scale and train for longer, they sometimes develop new abilities in sudden ways. Despite initial studies, we still lack a comprehensive understanding of how and when these abilities emerge. To address this gap, we study the emergence over training of sparse attention, a critical and frequently observed attention pattern in Transformers. By combining theoretical analysis of a toy model with empirical observations on small Transformers trained on a linear regression variant, we uncover the mechanics driving sparse attention emergence and reveal that emergence timing follows power laws based on task structure, architecture, and optimizer choice. We additionally find that repetition can greatly speed up emergence. Finally, we confirm these results on a well-studied in-context associative recall task. Our findings provide a simple, theoretically grounded framework for understanding how data distributions and model design influence the learning dynamics behind one form of emergence.
Geometric Mixture Models for Electrolyte Conductivity Prediction
Venue: Conference NeurIPS 2025
Year: 2025

Accurate prediction of ionic conductivity in electrolyte systems is crucial for advancing numerous scientific and technological applications. While significant progress has been made, current research faces two fundamental challenges: (1) the lack of high-quality standardized benchmarks, and (2) inadequate modeling of geometric structure and intermolecular interactions in mixture systems. To address these limitations, we first reorganize and enhance the CALiSol and DiffMix electrolyte datasets by incorporating geometric graph representations of molecules. We then propose GeoMix, a novel geometry-aware framework that preserves Set-SE(3) equivariance-an essential but challenging property for mixture systems. At the heart of GeoMix lies the Geometric Interaction Network (GIN), an equivariant module specifically designed for intermolecular geometric message passing. Comprehensive experiments demonstrate that GeoMix consistently outperforms diverse baselines (including MLPs, GNNs, and geometric GNNs) across both datasets, validating the importance of cross-molecular geometric interactions and equivariant message passing for accurate property prediction. This work not only establishes new benchmarks for electrolyte research but also provides a general geometric learning framework that advances modeling of mixture systems in energy materials, pharmaceutical development, and beyond.
Motion Matters: Compact Gaussian Streaming for Free-Viewpoint Video Reconstruction
Venue: Conference NeurIPS 2025
Year: 2025

3D Gaussian Splatting (3DGS) has emerged as a high-fidelity and efficient paradigm for online free-viewpoint video (FVV) reconstruction, offering viewers rapid responsiveness and immersive experiences. However, existing online methods face challenge in prohibitive storage requirements primarily due to point-wise modeling that fails to exploit the motion properties. To address this limitation, we propose a novel Compact Gaussian Streaming (ComGS) framework, leveraging the locality and consistency of motion in dynamic scene, that models object-consistent Gaussian point motion through keypoint-driven motion representation. By transmitting only the keypoint attributes, this framework provides a more storage-efficient solution. Specifically, we first identify a sparse set of motion-sensitive keypoints localized within motion regions using a viewspace gradient difference strategy. Equipped with these keypoints, we propose an adaptive motion-driven mechanism that predicts a spatial influence field for propagating keypoint motion to neighboring Gaussian points with similar motion. Moreover, ComGS adopts an error-aware correction strategy for key frame reconstruction that selectively refines erroneous regions and mitigates error accumulation without unnecessary overhead. Overall, ComGS achieves a remarkable storage reduction of over 159 X compared to 3DGStream and 14 X compared to the SOTA method QUEEN, while maintaining competitive visual fidelity and rendering speed.
Proximalized Preference Optimization for Diverse Feedback Types: A Decomposed Perspective on DPO
Venue: Conference NeurIPS 2025
Year: 2025

Direct alignment methods typically train large language models (LLMs) by contrasting the likelihoods of preferred and dispreferred responses. While effective at capturing relative preferences, these methods are widely observed to suppress the absolute likelihoods of example responses. As a result, aligned models can deviate from expected patterns, exhibiting rewar-hacking effect even without an explicit reward model. This fundamental limitation of contrastive alignment, which we term likelihood underdetermination, motivates us to revisit direct preference optimization (DPO) -- the seminal direct alignment method. Interestingly, we show that the DPO loss admits a principled decomposition. The reformulated loss not only extends naturally to a broader range of feedback types, but also unveils the root cause of likelihood underdetermination. Specifically, we identify that standard DPO implicitly oversimplifies a regularizer in the reformulated loss; restoring this full term effectively resolves the underdetermination. Building on these insights, we introduce PRoximalized PReference Optimization (PRO), a unified alignment method that accommodates diverse feedback types while eliminating likelihood underdetermination through an efficient approximation of the full regularizer. Empirical evaluations demonstrate the consistent superiority of PRO over existing methods across pairwise, binary and scalar feedback.
ARM: Adaptive Reasoning Model
Venue: Conference NeurIPS 2025
Year: 2025

While large reasoning models demonstrate strong performance on complex tasks, they lack the ability to adjust reasoning token usage based on task difficulty. This often leads to the "overthinking" problem -- excessive and unnecessary reasoning -- which, although potentially mitigated by human intervention to control the token budget, still fundamentally contradicts the goal of achieving fully autonomous AI. In this work, we propose Adaptive Reasoning Model (ARM), a reasoning model capable of adaptively selecting appropriate reasoning formats based on the task at hand. These formats include three efficient ones -- Direct Answer, Short CoT, and Code -- as well as a more elaborate format, Long CoT. To train ARM, we introduce Ada-GRPO, an adaptation of Group Relative Policy Optimization (GRPO), which addresses the format collapse issue in traditional GRPO. Ada-GRPO enables ARM to achieve high token efficiency, reducing tokens by an average of 30%, and up to 70%, while maintaining performance comparable to the model that relies solely on Long CoT. Furthermore, not only does it improve inference efficiency through reduced token generation, but it also brings a 2x speedup in training. In addition to the default Adaptive Mode, ARM supports two additional reasoning modes: 1) Instruction-Guided Mode, which allows users to explicitly specify the reasoning format via special tokens -- ideal when the appropriate format is known for a batch of tasks. 2) Consensus-Guided Mode, which aggregates the outputs of the three efficient formats and resorts to Long CoT in case of disagreement, prioritizing performance with higher token usage.
Adaptive Inference-Time Scaling via Cyclic Diffusion Search
Venue: Conference NeurIPS 2025
Year: 2025

Diffusion models have demonstrated strong generative capabilities across domains ranging from image synthesis to complex reasoning tasks. However, most inference-time scaling methods rely on fixed denoising schedules, limiting their ability to allocate computation based on instance difficulty or task-specific demands adaptively. We introduce the challenge of adaptive inference-time scaling-dynamically adjusting computational effort during inference-and propose Adaptive Bi-directional Cyclic Diffusion (ABCD), a flexible, search-based inference framework. ABCD refines outputs through bi-directional diffusion cycles while adaptively controlling exploration depth and termination. It comprises three components: Cyclic Diffusion Search, Automatic Exploration-Exploitation Balancing, and Adaptive Thinking Time. Experiments show that ABCD improves performance across diverse tasks while maintaining computational efficiency.