OpenRaiser/Intern-Atlas huggingface dataset:
A Temporal Difference Method for Stochastic Continuous Dynamics
Venue: Conference NeurIPS 2025
Year: 2025

For continuous systems modeled by dynamical equations such as ODEs and SDEs, Bellman's Principle of Optimality takes the form of the Hamilton-Jacobi-Bellman (HJB) equation, which provides the theoretical target of reinforcement learning (RL). Although recent advances in RL successfully leverage this formulation, the existing methods typically assume the underlying dynamics are known a priori because they need explicit access to the coefficient functions of dynamical equations to update the value function following the HJB equation. We address this inherent limitation of HJB-based RL; we propose a model-free approach still targeting the HJB equation and propose the corresponding temporal difference method. We establish exponential convergence of the idealized continuous-time dynamics and empirically demonstrate its potential advantages over transition-kernel-based formulations. The proposed formulation paves the way toward bridging stochastic control and model-free reinforcement learning.
Adaptive 3D Reconstruction via Diffusion Priors and Forward Curvature-Matching Likelihood Updates
Venue: Conference NeurIPS 2025
Year: 2025

Reconstructing high-quality point clouds from images remains challenging in computer vision. Existing generative-model-based approaches, particularly diffusion-model approaches that directly learn the posterior, may suffer from inflexibility -- they require conditioning signals during training, support only a fixed number of input views, and need complete retraining for different measurements. Recent diffusion-based methods have attempted to address this by combining prior models with likelihood updates, but they rely on heuristic fixed step sizes for the likelihood update that lead to slow convergence and suboptimal reconstruction quality. We advance this line of approach by integrating our novel Forward Curvature-Matching (FCM) update method with diffusion sampling. Our method dynamically determines optimal step sizes using only forward automatic differentiation and finite-difference curvature estimates, enabling precise optimization of the likelihood update. This formulation enables high-fidelity reconstruction from both single-view and multi-view inputs, and supports various input modalities through simple operator substitution -- all without retraining. Experiments on ShapeNet and CO3D datasets demonstrate that our method achieves superior reconstruction quality at matched or lower NFEs, yielding higher F-score and lower CD and EMD, validating its efficiency and adaptability for practical applications. Code is available at https://github.com/Seunghyeok0715/FCM
From Shortcut to Induction Head: How Data Diversity Shapes Algorithm Selection in Transformers
Venue: Conference NeurIPS 2025
Year: 2025

Transformers can implement both generalizable algorithms (e.g., induction heads) and simple positional shortcuts (e.g., memorizing fixed output positions). In this work, we study how the choice of pretraining data distribution steers a shallow transformer toward one behavior or the other. Focusing on a minimal trigger-output prediction task -- copying the token immediately following a special trigger upon its second occurrence -- we present a rigorous analysis of gradient-based training of a single-layer transformer. In both the infinite and finite sample regimes, we prove a transition in the learned mechanism: if input sequences exhibit sufficient diversity, measured by a low ``max-sum'' ratio of trigger-to-trigger distances, the trained model implements an induction head and generalizes to unseen contexts; by contrast, when this ratio is large, the model resorts to a positional shortcut and fails to generalize out-of-distribution (OOD). We also reveal a trade-off between the pretraining context length and OOD generalization, and derive the optimal pretraining distribution that minimizes computational cost per sample. Finally, we validate our theoretical predictions with controlled synthetic experiments, demonstrating that broadening context distributions robustly induces induction heads and enables OOD generalization. Our results shed light on the algorithmic biases of pretrained transformers and offer conceptual guidelines for data-driven control of their learned behaviors.
When Additive Noise Meets Unobserved Mediators: Bivariate Denoising Diffusion for Causal Discovery
Venue: Conference NeurIPS 2025
Year: 2025

Distinguishing cause and effect from bivariate observational data is a foundational problem in many disciplines, but challenging without additional assumptions. Additive noise models (ANMs) are widely used to enable sample-efficient bivariate causal discovery. However, conventional ANM-based methods fail when unobserved mediators corrupt the causal relationship between variables. This paper makes three key contributions: first, we rigorously characterize why standard ANM approaches break down in the presence of unmeasured mediators. Second, we demonstrate that prior solutions for hidden mediation are brittle in finite sample settings, limiting their practical utility. To address these gaps, we propose Bivariate Denoising Diffusion (BiDD) for causal discovery, a method designed to handle latent noise introduced by unmeasured mediators. Unlike prior methods that infer directionality through mean squared error loss comparisons, our approach introduces a novel independence test statistic: during the noising and denoising processes for each variable, we condition on the other variable as input and evaluate the independence of the predicted noise relative to this input. We prove asymptotic consistency of BiDD under the ANM, and conjecture that it performs well under hidden mediation. Experiments on synthetic and real-world data demonstrate consistent performance, outperforming existing methods in mediator-corrupted settings while maintaining strong performance in mediator-free settings.
Learning Interestingness in Automated Mathematical Theory Formation
Venue: Conference NeurIPS 2025
Year: 2025

We take two key steps in automating the open-ended discovery of new mathematical theories, a grand challenge in artificial intelligence. First, we introduce $\emph{FERMAT}$, a reinforcement learning (RL) environment that models concept discovery and theorem-proving using a set of symbolic actions, opening up a range of RL problems relevant to theory discovery. Second, we explore a specific problem through $\emph{FERMAT}$: automatically scoring the $\emph{interestingness}$ of mathematical objects. We investigate evolutionary algorithms for synthesizing nontrivial interestingness measures. In particular, we introduce an LLM-based evolutionary algorithm that features function abstraction, leading to notable improvements in discovering elementary number theory and finite fields over hard-coded baselines. We open-source the $\emph{FERMAT}$ environment at this URL(https://github.com/trishullab/Fermat).
RLZero: Direct Policy Inference from Language Without In-Domain Supervision
Venue: Conference NeurIPS 2025
Year: 2025

The reward hypothesis states that all goals and purposes can be understood as the maximization of a received scalar reward signal. However, in practice, defining such a reward signal is notoriously difficult, as humans are often unable to predict the optimal behavior corresponding to a reward function. Natural language offers an intuitive alternative for instructing reinforcement learning (RL) agents, yet previous language-conditioned approaches either require costly supervision or test-time training given a language instruction. In this work, we present a new approach that uses a pretrained RL agent trained using only unlabeled, offline interactions--without task-specific supervision or labeled trajectories--to get zero-shot test-time policy inference from arbitrary natural language instructions. We introduce a framework comprising three steps: imagine, project, and imitate. First, the agent imagines a sequence of observations corresponding to the provided language description using video generative models. Next, these imagined observations are projected into the target environment domain. Finally, an agent pretrained in the target environment with unsupervised RL instantly imitates the projected observation sequence through a closed-form solution. To the best of our knowledge, our method, RLZero, is the first approach to show direct language-to-behavior generation abilities on a variety of tasks and environments without any in-domain supervision. We further show that components of RLZero can be used to generate policies zero-shot from cross-embodied videos, such as those available on YouTube, even for complex embodiments like humanoids.
ARGenSeg: Image Segmentation with Autoregressive Image Generation Model
Venue: Conference NeurIPS 2025
Year: 2025

We propose a novel AutoRegressive Generation-based paradigm for image Segmentation (ARGenSeg), achieving multimodal understanding and pixel-level perception within a unified framework. Prior works integrating image segmentation into multimodal large language models (MLLMs) typically employ either boundary points representation or dedicated segmentation heads. These methods rely on discrete representations or semantic prompts fed into task-specific decoders, which limits the ability of the MLLM to capture fine-grained visual details. To address these challenges, we introduce a segmentation framework for MLLM based on image generation, which naturally produces dense masks for target objects. We leverage MLLM to output visual tokens and detokenize them into images using an universal VQ-VAE, making the segmentation fully dependent on the pixel-level understanding of the MLLM. To reduce inference latency, we employ a next-scale-prediction strategy to generate required visual tokens in parallel. Extensive experiments demonstrate that our method surpasses prior state-of-the-art approaches on multiple segmentation datasets with a remarkable boost in inference speed, while maintaining strong understanding capabilities.
DNA-DetectLLM: Unveiling AI-Generated Text via a DNA-Inspired Mutation-Repair Paradigm
Venue: Conference NeurIPS 2025
Year: 2025

The rapid advancement of large language models (LLMs) has blurred the line between AI-generated and human-written text. This progress brings societal risks such as misinformation, authorship ambiguity, and intellectual property concerns, highlighting the urgent need for reliable AI-generated text detection methods. However, recent advances in generative language modeling have resulted in significant overlap between the feature distributions of human-written and AI-generated text, blurring classification boundaries and making accurate detection increasingly challenging. To address the above challenges, we propose a DNA-inspired perspective, leveraging a repair-based process to directly and interpretably capture the intrinsic differences between human-written and AI-generated text. Building on this perspective, we introduce DNA-DetectLLM, a zero-shot detection method for distinguishing AI-generated and human-written text. The method constructs an ideal AI-generated sequence for each input, iteratively repairs non-optimal tokens, and quantifies the cumulative repair effort as an interpretable detection signal. Empirical evaluations demonstrate that our method achieves state-of-the-art detection performance and exhibits strong robustness against various adversarial attacks and input lengths. Specifically, DNA-DetectLLM achieves relative improvements of 5.55% in AUROC and 2.08% in F1 score across multiple public benchmark datasets. Code and data are available at https://github.com/Xiaoweizhu57/DNA-DetectLLM.
Task-Specific Data Selection for Instruction Tuning via Monosemantic Neuronal Activations
Venue: Conference NeurIPS 2025
Year: 2025

Instruction tuning improves the ability of large language models (LLMs) to follow diverse human instructions, but achieving strong performance on specific target tasks remains challenging. A critical bottleneck is selecting the most relevant data to maximize task-specific performance. Existing data selection approaches include unstable influence-based methods and more stable distribution alignment methods, the latter of which critically rely on the underlying sample representation. In practice, most distribution alignment methods, from shallow features (e.g., BM25) to neural embeddings (e.g., BGE, LLM2Vec), may fail to capture how the model internally processes samples. To bridge this gap, we adopt a model-centric strategy in which each sample is represented by its neuronal activation pattern in the model, directly reflecting internal computation. However, directly using raw neuron activations leads to spurious similarity between unrelated samples due to neuron polysemanticity, where a single neuron may respond to multiple, unrelated concepts. To address this, we employ sparse autoencoders to disentangle polysemantic activations into sparse, monosemantic representations, and introduce a dedicated similarity metric for this space to better identify task-relevant data. Comprehensive experiments across multiple instruction datasets, models, tasks, and selection ratios show that our approach consistently outperforms existing data selection baselines in both stability and task-specific performance.
Signal and Noise: A Framework for Reducing Uncertainty in Language Model Evaluation
Venue: Conference NeurIPS 2025
Year: 2025

Developing large language models is expensive and involves making decisions with small experiments, typically by evaluating on large, multi-task evaluation suites. In this work, we analyze specific properties which make a benchmark more reliable for such decisions, and interventions to design higher-quality evaluation benchmarks. We introduce two key metrics that show differences in current benchmarks: signal, a benchmark's ability to separate better models from worse models, and noise, a benchmark's sensitivity to random variability between training steps. We demonstrate that benchmarks with a better signal-to-noise ratio are more reliable when making decisions at small scale, and those with less noise have lower scaling law prediction error. These results suggest that improving signal or noise will lead to more useful benchmarks, so we introduce three interventions designed to directly affect signal or noise. For example, we propose that switching to a metric that has better signal and noise (e.g., perplexity rather than accuracy) leads to better reliability and improved scaling law error. We also find that filtering noisy subtasks, to improve an aggregate signal-to-noise ratio, leads to more reliable multi-task evaluations. We also find that averaging the output of a model's intermediate checkpoints to reduce noise leads to consistent improvements. We conclude by recommending that those creating new benchmarks, or selecting which existing benchmarks to use, aim for high signal and low noise. We use 30 benchmarks for these experiments, and 375 open-weight language models from 60M to 32B parameters, resulting in a new, publicly available dataset of 900K evaluation benchmark results, totaling 200M instances.
SD-KDE: Score-Debiased Kernel Density Estimation
Venue: Conference NeurIPS 2025
Year: 2025

We propose a novel method for density estimation that leverages an estimated score function to debias kernel density estimation (SD-KDE). In our approach, each data point is adjusted by taking a single step along the score function with a specific choice of step size, followed by standard KDE with a modified bandwidth. The step size and modified bandwidth are chosen to remove the leading order bias in the KDE. Our experiments on synthetic tasks in 1D, 2D and on MNIST, demonstrate that our proposed SD-KDE method significantly reduces the mean integrated squared error compared to the standard Silverman KDE, even with noisy estimates in the score function. These results underscore the potential of integrating score-based corrections into nonparametric density estimation.
Temporal Logic-Based Multi-Vehicle Backdoor Attacks against Offline RL Agents in End-to-end Autonomous Driving
Venue: Conference NeurIPS 2025
Year: 2025

Assessing the safety of autonomous driving (AD) systems against security threats, particularly backdoor attacks, is a stepping stone for real-world deployment. However, existing works mainly focus on pixel-level triggers that are impractical to deploy in the real world. We address this gap by introducing a novel backdoor attack against the end-to-end AD systems that leverage one or more other vehicles' trajectories as triggers. To generate precise trigger trajectories, we first use temporal logic (TL) specifications to define the behaviors of attacker vehicles. Configurable behavior models are then used to generate these trajectories, which are quantitatively evaluated and iteratively refined based on the TL specifications. We further develop a negative training strategy by incorporating patch trajectories that are similar to triggers but are designated not to activate the backdoor. It enhances the stealthiness of the attack and refines the system's responses to trigger scenarios. Through extensive experiments on 5 offline reinforcement learning (RL) driving agents with 6 trigger patterns and target action combinations, we demonstrate the flexibility and effectiveness of our proposed attack, showing the under-exploration of existing end-to-end AD systems' vulnerabilities to such trajectory-based backdoor attacks.
AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
Venue: Conference NeurIPS 2025
Year: 2025

Virtual screening (VS) is a critical component of modern drug discovery, yet most existing methods--whether physics-based or deep learning-based--are developed around holo protein structures with known ligand-bound pockets. Consequently, their performance degrades significantly on apo or predicted structures such as those from AlphaFold2, which are more representative of real-world early-stage drug discovery, where pocket information is often missing. In this paper, we introduce an alignment-and-aggregation framework to enable accurate virtual screening under structural uncertainty. Our method comprises two core components: (1) a tri-modal contrastive learning module that aligns representations of the ligand, the holo pocket, and cavities detected from structures, thereby enhancing robustness to pocket localization error; and (2) a cross-attention based adapter for dynamically aggregating candidate binding sites, enabling the model to learn from activity data even without precise pocket annotations. We evaluated our method on a newly curated benchmark of apo structures, where it significantly outperforms state-of-the-art methods in blind apo setting, improving the early enrichment factor (EF1%) from 11.75 to 37.19. Notably, it also maintains strong performance on holo structures. These results demonstrate the promise of our approach in advancing first-in-class drug discovery, particularly in scenarios lacking experimentally resolved protein-ligand complexes. Our implementation is publicly available at https://github.com/Wiley-Z/AANet.
Tradeoffs between Mistakes and ERM Oracle Calls in Online and Transductive Online Learning
Venue: Conference NeurIPS 2025
Year: 2025

We study online and transductive online learning when the learner interacts with the concept class only via Empirical Risk Minimization (ERM) or weak consistency oracles on arbitrary instance subsets. This contrasts with standard online models, where the learner knows the entire class. The ERM oracle returns a hypothesis minimizing loss on a given subset, while the weak consistency oracle returns a binary signal indicating whether the subset is realizable by some concept. The learner is evaluated by the number of mistakes and oracle calls. In the standard online setting with ERM access, we prove tight lower bounds in both realizable and agnostic cases: $Ω(2^{d_{VC}})$ mistakes and $Ω(\sqrt{T 2^{d_{LD}}})$ regret, where $T$ is the number of timesteps and $d_{LD}$ is the Littlestone dimension. We further show that existing online learning results with ERM access carry over to the weak consistency setting, incurring an additional $O(T)$ in oracle calls. We then consider the transductive online model, where the instance sequence is known but labels are revealed sequentially. For general Littlestone classes, we show that optimal realizable and agnostic mistake bounds can be achieved using $O(T^{d_{VC}+1})$ weak consistency oracle calls. On the negative side, we show that limiting the learner to $Ω(T)$ weak consistency queries is necessary for transductive online learnability, and that restricting the learner to $Ω(T)$ ERM queries is necessary to avoid exponential dependence on the Littlestone dimension. Finally, for certain concept classes, we reduce oracle calls via randomized algorithms while maintaining similar mistake bounds. In particular, for Thresholds on an unknown ordering, $O(\log T)$ ERM queries suffice; for $k$-Intervals, $O(T^3 2^{2k})$ weak consistency queries suffice.
Tree-Guided Diffusion Planner
Venue: Conference NeurIPS 2025
Year: 2025

Planning with pretrained diffusion models has emerged as a promising approach for solving test-time guided control problems. Standard gradient guidance typically performs optimally under convex, differentiable reward landscapes. However, it shows substantially reduced effectiveness in real-world scenarios with non-convex objectives, non-differentiable constraints, and multi-reward structures. Furthermore, recent supervised planning approaches require task-specific training or value estimators, which limits test-time flexibility and zero-shot generalization. We propose a Tree-guided Diffusion Planner (TDP), a zero-shot test-time planning framework that balances exploration and exploitation through structured trajectory generation. We frame test-time planning as a tree search problem using a bi-level sampling process: (1) diverse parent trajectories are produced via training-free particle guidance to encourage broad exploration, and (2) sub-trajectories are refined through fast conditional denoising guided by task objectives. TDP addresses the limitations of gradient guidance by exploring diverse trajectory regions and harnessing gradient information across this expanded solution space using only pretrained models and test-time reward signals. We evaluate TDP on three diverse tasks: maze gold-picking, robot arm block manipulation, and AntMaze multi-goal exploration. TDP consistently outperforms state-of-the-art approaches on all tasks. The project page can be found at: https://tree-diffusion-planner.github.io.