OpenRaiser/Intern-Atlas huggingface dataset:
MOBO-OSD: Batch Multi-Objective Bayesian Optimization via Orthogonal Search Directions
Venue: Conference NeurIPS 2025
Year: 2025

Bayesian Optimization (BO) is a powerful tool for optimizing expensive black-box objective functions. While extensive research has been conducted on the single-objective optimization problem, the multi-objective optimization problem remains challenging. In this paper, we propose MOBO-OSD, a multi-objective Bayesian Optimization algorithm designed to generate a diverse set of Pareto optimal solutions by solving multiple constrained optimization problems, referred to as MOBO-OSD subproblems, along orthogonal search directions (OSDs) defined with respect to an approximated convex hull of individual objective minima. By employing a well-distributed set of OSDs, MOBO-OSD ensures broad coverage of the objective space, enhancing both solution diversity and hypervolume performance. To further improve the density of the set of Pareto optimal candidate solutions without requiring an excessive number of subproblems, we leverage a Pareto Front Estimation technique to generate additional solutions in the neighborhood of existing solutions. Additionally, MOBO-OSD supports batch optimization, enabling parallel function evaluations to accelerate the optimization process when resources are available. Through extensive experiments and analysis on a variety of synthetic and real-world benchmark functions with two to six objectives, we demonstrate that MOBO-OSD consistently outperforms the state-of-the-art algorithms. Our code implementation can be found at https://github.com/LamNgo1/mobo-osd.
WHAT MAKES MATH PROBLEMS HARD FOR REINFORCEMENT LEARNING: A CASE STUDY
Venue: Conference NeurIPS 2025
Year: 2025

Using a long-standing conjecture from combinatorial group theory, we explore, from multiple perspectives, the challenges of finding rare instances carrying disproportionately high rewards. Based on lessons learned in the context defined by the Andrews-Curtis conjecture, we propose algorithmic enhancements and a topological hardness measure with implications for a broad class of search problems. As part of our study, we also address several open mathematical questions. Notably, we demonstrate the length reducibility of all but two presentations in the Akbulut-Kirby series (1981), and resolve various potential counterexamples in the Miller-Schupp series (1991), including three infinite subfamilies.
Contextual Dynamic Pricing with Heterogeneous Buyers
Venue: Conference NeurIPS 2025
Year: 2025

We initiate the study of contextual dynamic pricing with a heterogeneous population of buyers, where a seller repeatedly posts prices (over $T$ rounds) that depend on the observable $d$-dimensional context and receives binary purchase feedback. Unlike prior work assuming homogeneous buyer types, in our setting the buyer's valuation type is drawn from an unknown distribution with finite support size $K_{\star}$. We develop a contextual pricing algorithm based on optimistic posterior sampling with regret $\widetilde{O}(K_{\star}\sqrt{dT})$, which we prove to be tight in $d$ and $T$ up to logarithmic terms. Finally, we refine our analysis for the non-contextual pricing case, proposing a variance-aware zooming algorithm that achieves the optimal dependence on $K_{\star}$.
On Local Limits of Sparse Random Graphs: Color Convergence and the Refined Configuration Model
Venue: Conference NeurIPS 2025
Year: 2025

Local convergence has emerged as a fundamental tool for analyzing sparse random graph models. We introduce a new notion of local convergence, color convergence, based on the Weisfeiler-Leman algorithm. Color convergence fully characterizes the class of random graphs that are well-behaved in the limit for message-passing graph neural networks. Building on this, we propose the Refined Configuration Model (RCM), a random graph model that generalizes the configuration model. The RCM is universal with respect to local convergence among locally tree-like random graph models, including Erdős-Rényi, stochastic block and configuration models. Finally, this framework enables a complete characterization of the random trees that arise as local limits of such graphs.
Curriculum Design for Trajectory-Constrained Agent: Compressing Chain-of-Thought Tokens in LLMs
Venue: Conference NeurIPS 2025
Year: 2025

Training agents to operate under strict constraints during deployment, such as limited resource budgets or stringent safety requirements, presents significant challenges, especially when these constraints render the task complex. In this work, we propose a curriculum learning strategy that gradually tightens constraints during training, enabling the agent to incrementally master the deployment requirements. Inspired by self-paced learning techniques in unconstrained reinforcement learning (RL), our approach facilitates a smoother transition to challenging environments by initially training on simplified versions of the constraints and progressively introducing the full deployment conditions. We provide a theoretical analysis using an RL agent in a binary-tree Markov Decision Process (MDP) to demonstrate that our curriculum strategy can accelerate training relative to a baseline approach that imposes the trajectory constraints from the outset. Moreover, we empirically validate the effectiveness and generality of our method across both RL and large language model (LLM) agents in diverse settings, including a binary-tree MDP, a multi-task navigation domain, and a math reasoning task with two benchmarks. These results highlight the potential of curriculum design in enhancing the efficiency and performance of agents operating under complex trajectory constraints during deployment. Moreover, when applied to LLMs, our strategy enables compression of output chain-of-thought tokens, achieving a substantial inference speedup on consumer hardware, demonstrating its effectiveness for resource-constrained deployment.
Reasoning by Superposition: A Theoretical Perspective on Chain of Continuous Thought
Venue: Conference NeurIPS 2025
Year: 2025

Large Language Models (LLMs) have demonstrated remarkable performance in many applications, including challenging reasoning problems via chain-of-thoughts (CoTs) techniques that generate ``thinking tokens'' before answering the questions. While existing theoretical works demonstrate that CoTs with discrete tokens boost the capability of LLMs, recent work on continuous CoTs lacks a theoretical understanding of why it outperforms discrete counterparts in various reasoning tasks such as directed graph reachability, a fundamental graph reasoning problem that includes many practical domain applications as special cases. In this paper, we prove that a two-layer transformer with $D$ steps of continuous CoTs can solve the directed graph reachability problem, where $D$ is the diameter of the graph, while the best known result of constant-depth transformers with discrete CoTs requires $O(n^2)$ decoding steps where $n$ is the number of vertices ($D<n$). In our construction, each continuous thought vector is a superposition state that encodes multiple search frontiers simultaneously (i.e., parallel breadth-first search (BFS)), while discrete CoTs must choose a single path sampled from the superposition state, which leads to sequential search that requires many more steps and may be trapped into local solutions. We also performed extensive experiments to verify that our theoretical construction aligns well with the empirical solution obtained via training dynamics. Notably, encoding of multiple search frontiers as a superposition state automatically emerges in training continuous CoTs, without explicit supervision to guide the model to explore multiple paths simultaneously.
Ditch the Denoiser: Emergence of Noise Robustness in Self-Supervised Learning from Data Curriculum
Venue: Conference NeurIPS 2025
Year: 2025

Self-Supervised Learning (SSL) has become a powerful solution to extract rich representations from unlabeled data. Yet, SSL research is mostly focused on clean, curated and high-quality datasets. As a result, applying SSL on noisy data remains a challenge, despite being crucial to applications such as astrophysics, medical imaging, geophysics or finance. In this work, we present a fully self-supervised framework that enables noise-robust representation learning without requiring a denoiser at inference or downstream fine-tuning. Our method first trains an SSL denoiser on noisy data, then uses it to construct a denoised-to-noisy data curriculum (i.e., training first on denoised, then noisy samples) for pretraining a SSL backbone (e.g., DINOv2), combined with a teacher-guided regularization that anchors noisy embeddings to their denoised counterparts. This process encourages the model to internalize noise robustness. Notably, the denoiser can be discarded after pretraining, simplifying deployment. On ImageNet-1k with ViT-B under extreme Gaussian noise ($σ=255$, SNR = 0.72 dB), our method improves linear probing accuracy by 4.8% over DINOv2, demonstrating that denoiser-free robustness can emerge from noise-aware pretraining. The code is available at https://github.com/wenquanlu/noisy_dinov2.
Fine-grained List-wise Alignment for Generative Medication Recommendation
Venue: Conference NeurIPS 2025
Year: 2025

Accurate and safe medication recommendations are critical for effective clinical decision-making, especially in multimorbidity cases. However, existing systems rely on point-wise prediction paradigms that overlook synergistic drug effects and potential adverse drug-drug interactions (DDIs). We propose FLAME, a fine-grained list-wise alignment framework for large language models (LLMs), enabling drug-by-drug generation of drug lists. FLAME formulates recommendation as a sequential decision process, where each step adds or removes a single drug. To provide fine-grained learning signals, we devise step-wise Group Relative Policy Optimization (GRPO) with potential-based reward shaping, which explicitly models DDIs and optimizes the contribution of each drug to the overall prescription. Furthermore, FLAME enhances patient modeling by integrating structured clinical knowledge and collaborative information into the representation space of LLMs. Experiments on benchmark datasets demonstrate that FLAME achieves state-of-the-art performance, delivering superior accuracy, controllable safety-accuracy trade-offs, and strong generalization across diverse clinical scenarios. Our code is available at https://github.com/cxfann/Flame.
Towards Fully FP8 GEMM LLM Training at Scale
Venue: Conference NeurIPS 2025
Year: 2025

Despite the significant potential of FP8 data formats for large language model (LLM) pre-training, their adoption has been limited due to challenges in maintaining stability at scale. Existing approaches often rely on suboptimal fine-grained FP8 kernels or fall back to higher-precision matrix multiplications (GEMMs) in sensitive components, such as attention projections, compromising potential throughput gains. We introduce a new class of LLM architectures that, for the first time, support FP8 computation for all GEMMs within transformer blocks during both forward and backward passes. This enables unprecedented throughput gains, particularly at scale, while matching the downstream performance of standard BF16 training. Our architecture design reduces large outlier activations, promoting stable long-term FP8 training. In addition, we identify key metrics to monitor low-precision training and predict potential future divergences.
Scaling up Test-Time Compute with Latent Reasoning: A Recurrent Depth Approach
Venue: Conference NeurIPS 2025
Year: 2025

We study a novel language model architecture that is capable of scaling test-time computation by implicitly reasoning in latent space. Our model works by iterating a recurrent block, thereby unrolling to arbitrary depth at test-time. This stands in contrast to mainstream reasoning models that scale up compute by producing more tokens. Unlike approaches based on chain-of-thought, our approach does not require any specialized training data, can work with small context windows, and can capture types of reasoning that are not easily represented in words. We scale a proof-of-concept model to 3.5 billion parameters and 800 billion tokens. We show that the resulting model can improve its performance on reasoning benchmarks, sometimes dramatically, up to a computation load equivalent to 50 billion parameters.
NSNQuant: A Double Normalization Approach for Calibration-Free Low-Bit Vector Quantization of KV Cache
Venue: Conference NeurIPS 2025
Year: 2025

Large Language Model (LLM) inference is typically memory-intensive, especially when processing large batch sizes and long sequences, due to the large size of key-value (KV) cache. Vector Quantization (VQ) is recently adopted to alleviate this issue, but we find that the existing approach is susceptible to distribution shift due to its reliance on calibration datasets. To address this limitation, we introduce NSNQuant, a calibration-free Vector Quantization (VQ) technique designed for low-bit compression of the KV cache. By applying a three-step transformation-1) a token-wise normalization (Normalize), 2) a channel-wise centering (Shift), and 3) a second token-wise normalization (Normalize)-with Hadamard transform, NSNQuant effectively aligns the token distribution with the standard normal distribution. This alignment enables robust, calibration-free vector quantization using a single reusable codebook. Extensive experiments show that NSNQuant consistently outperforms prior methods in both 1-bit and 2-bit settings, offering strong generalization and up to 3$\times$ throughput gain over full-precision baselines.
GUI-G1: Understanding R1-Zero-Like Training for Visual Grounding in GUI Agents
Venue: Conference NeurIPS 2025
Year: 2025

Recent Graphical User Interface (GUI) agents replicate the R1-Zero paradigm, coupling online Reinforcement Learning (RL) with explicit chain-of-thought reasoning prior to object grounding and thereby achieving substantial performance gains. In this paper, we first conduct extensive analysis experiments of three key components of that training pipeline: input design, output evaluation, and policy update-each revealing distinct challenges arising from blindly applying general-purpose RL without adapting to GUI grounding tasks. Input design: Current templates encourage the model to generate chain-of-thought reasoning, but longer chains unexpectedly lead to worse grounding performance. Output evaluation: Reward functions based on hit signals or box area allow models to exploit box size, leading to reward hacking and poor localization quality. Policy update: Online RL tends to overfit easy examples due to biases in length and sample difficulty, leading to under-optimization on harder cases. To address these issues, we propose three targeted solutions. First, we adopt a Fast Thinking Template that encourages direct answer generation, reducing excessive reasoning during training. Second, we incorporate a box size constraint into the reward function to mitigate reward hacking. Third, we revise the RL objective by adjusting length normalization and adding a difficulty-aware scaling factor, enabling better optimization on hard samples. Our GUI-G1-3B, trained on 17K public samples with Qwen2.5-VL-3B-Instruct, achieves 90.3% accuracy on ScreenSpot and 37.1% on ScreenSpot-Pro. This surpasses all prior models of similar size and even outperforms the larger UI-TARS-7B, establishing a new state-of-the-art in GUI agent grounding. The project repository is available at https://github.com/Yuqi-Zhou/GUI-G1.
Diffusion-Based Hierarchical Graph Neural Networks for Simulating Nonlinear Solid Mechanics
Venue: Conference NeurIPS 2025
Year: 2025

Graph-based learned simulators have emerged as a promising approach for simulating physical systems on unstructured meshes, offering speed and generalization across diverse geometries. However, they often struggle with capturing global phenomena, such as bending or long-range correlations usually occurring in solid mechanics, and suffer from error accumulation over long rollouts due to their reliance on local message passing and direct next-step prediction. We address these limitations by introducing the Rolling Diffusion-Batched Inference Network (ROBIN), a novel learned simulator that integrates two key innovations: (i) Rolling Diffusion-Batched Inference (ROBI), a parallelized inference scheme that amortizes the cost of diffusion-based refinement across physical time steps by overlapping denoising steps across a temporal window. (ii) A Hierarchical Graph Neural Network built on algebraic multigrid coarsening, enabling multiscale message passing across different mesh resolutions. This architecture, implemented via Algebraic-hierarchical Message Passing Networks, captures both fine-scale local dynamics and global structural effects critical for phenomena like beam bending or multi-body contact. We validate ROBIN on challenging 2D and 3D solid mechanics benchmarks involving geometric, material, and contact nonlinearities. ROBIN achieves state-of-the-art accuracy on all tasks, substantially outperforming existing next-step learned simulators while reducing inference time by up to an order of magnitude compared to standard diffusion simulators.
Sample complexity of data-driven tuning of model hyperparameters in neural networks with structured parameter-dependent dual function
Venue: Conference NeurIPS 2025
Year: 2025

Modern machine learning algorithms, especially deep learning based techniques, typically involve careful hyperparameter tuning to achieve the best performance. Despite the surge of intense interest in practical techniques like Bayesian optimization and random search based approaches to automating this laborious and compute intensive task, the fundamental learning theoretic complexity of tuning hyperparameters for deep neural networks is poorly understood. Inspired by this glaring gap, we initiate the formal study of hyperparameter tuning complexity in deep learning through a recently introduced data driven setting. We assume that we have a series of deep learning tasks, and we have to tune hyperparameters to do well on average over the distribution of tasks. A major difficulty is that the utility function as a function of the hyperparameter is very volatile and furthermore, it is given implicitly by an optimization problem over the model parameters. To tackle this challenge, we introduce a new technique to characterize the discontinuities and oscillations of the utility function on any fixed problem instance as we vary the hyperparameter; our analysis relies on subtle concepts including tools from differential/algebraic geometry and constrained optimization. This can be used to show that the learning theoretic complexity of the corresponding family of utility functions is bounded. We instantiate our results and provide sample complexity bounds for concrete applications tuning a hyperparameter that interpolates neural activation functions and setting the kernel parameter in graph neural networks.
$Q\sharp$: Provably Optimal Distributional RL for LLM Post-Training
Venue: Conference NeurIPS 2025
Year: 2025

Reinforcement learning (RL) post-training is crucial for LLM alignment and reasoning, but existing policy-based methods, such as PPO and DPO, can fall short of fixing shortcuts inherited from pre-training. In this work, we introduce $Q\sharp$, a value-based algorithm for KL-regularized RL that guides the reference policy using the optimal regularized $Q$ function. We propose to learn the optimal $Q$ function using distributional RL on an aggregated online dataset. Unlike prior value-based baselines that guide the model using unregularized $Q$-values, our method is theoretically principled and provably learns the optimal policy for the KL-regularized RL problem. Empirically, $Q\sharp$ outperforms prior baselines in math reasoning benchmarks while maintaining a smaller KL divergence to the reference policy. Theoretically, we establish a reduction from KL-regularized RL to no-regret online learning, providing the first bounds for deterministic MDPs under only realizability. Thanks to distributional RL, our bounds are also variance-dependent and converge faster when the reference policy has small variance. In sum, our results highlight $Q\sharp$ as an effective approach for post-training LLMs, offering both improved performance and theoretical guarantees. The code can be found at https://github.com/jinpz/q_sharp.
Ask a Strong LLM Judge when Your Reward Model is Uncertain
Venue: Conference NeurIPS 2025
Year: 2025

Reward model (RM) plays a pivotal role in reinforcement learning with human feedback (RLHF) for aligning large language models (LLMs). However, classical RMs trained on human preferences are vulnerable to reward hacking and generalize poorly to out-of-distribution (OOD) inputs. By contrast, strong LLM judges equipped with reasoning capabilities demonstrate superior generalization, even without additional training, but incur significantly higher inference costs, limiting their applicability in online RLHF. In this work, we propose an uncertainty-based routing framework that efficiently complements a fast RM with a strong but costly LLM judge. Our approach formulates advantage estimation in policy gradient (PG) methods as pairwise preference classification, enabling principled uncertainty quantification to guide routing. Uncertain pairs are forwarded to the LLM judge, while confident ones are evaluated by the RM. Experiments on RM benchmarks demonstrate that our uncertainty-based routing strategy significantly outperforms random judge calling at the same cost, and downstream alignment results showcase its effectiveness in improving online RLHF.
Near-Optimal Regret-Queue Length Tradeoff in Online Learning for Two-Sided Markets
Venue: Conference NeurIPS 2025
Year: 2025

We study a two-sided market, wherein, price-sensitive heterogeneous customers and servers arrive and join their respective queues. A compatible customer-server pair can then be matched by the platform, at which point, they leave the system. Our objective is to design pricing and matching algorithms that maximize the platform's profit, while maintaining reasonable queue lengths. As the demand and supply curves governing the price-dependent arrival rates may not be known in practice, we design a novel online-learning-based pricing policy and establish its near-optimality. In particular, we prove a tradeoff among three performance metrics: $\tilde{O}(T^{1-γ})$ regret, $\tilde{O}(T^{γ/2})$ average queue length, and $\tilde{O}(T^γ)$ maximum queue length for $γ\in (0, 1/6]$, significantly improving over existing results [1]. Moreover, barring the permissible range of $γ$, we show that this trade-off between regret and average queue length is optimal up to logarithmic factors under a class of policies, matching the optimal one as in [2] which assumes the demand and supply curves to be known. Our proposed policy has two noteworthy features: a dynamic component that optimizes the tradeoff between low regret and small queue lengths; and a probabilistic component that resolves the tension between obtaining useful samples for fast learning and maintaining small queue lengths.