NeurIPS 2025 Papers

Unsupervised Environment Design (UED) seeks to automatically generate training curricula for reinforcement learning (RL) agents, with the goal of improving generalisation and zero-shot performance. However, designing effective curricula remains a difficult problem, particularly in settings where small subsets of environment parameterisations result in significant increases in the complexity of the required policy. Current methods struggle with a difficult credit assignment problem and rely on regret approximations that fail to identify challenging levels, both of which are compounded as the size of the environment grows. We propose Dynamic Environment Generation for UED (DEGen) to enable a denser level generator reward signal, reducing the difficulty of credit assignment and allowing for UED to scale to larger environment sizes. We also introduce a new regret approximation, Maximised Negative Advantage (MNA), as a significantly improved metric to optimise for, that better identifies more challenging levels. We show empirically that MNA outperforms current regret approximations and when combined with DEGen, consistently outperforms existing methods, especially as the size of the environment grows. We have made all our code available here: \url{https://github.com/HarryMJMead/Dynamic-Environment-Generation-for-UED}.

Out-of-town trip recommendation aims to generate a sequence of Points of Interest (POIs) for users traveling from their hometowns to previously unvisited regions based on personalized itineraries, e.g., origin, destination, and trip duration. Modeling the complex user preferences--which often exhibit a two-fold nature of static and dynamic interests--is critical for effective recommendations. However, the sparsity of out-of-town check-in data presents significant challenges in capturing such user preferences. Meanwhile, existing methods often conflate the static and dynamic preferences, resulting in suboptimal performance. In this paper, we for the first time systematically study the problem of out-of-town trip recommendation. A novel framework SPOT-Trip is proposed to explicitly learns the dual static-dynamic user preferences. Specifically, to handle scarce data, we construct a POI attribute knowledge graph to enrich the semantic modeling of users’ hometown and out-of-town check-ins, enabling the static preference modeling through attribute relation-aware aggregation. Then, we employ neural ordinary differential equations (ODEs) to capture the continuous evolution of latent dynamic user preferences and innovatively combine a temporal point process to describe the instantaneous probability of each preference behavior. Further, a static-dynamic fusion module is proposed to merge the learned static and dynamic user preferences. Extensive experiments on real data offer insight into the effectiveness of the proposed solutions, showing that SPOT-Trip achieves performance improvement by up to 17.01%.

The success of the machine learning field has reliably depended on training on large datasets. While effective, this trend comes at an extraordinary cost. This is due to two deeply intertwined factors: the size of models and the size of datasets. While promising research efforts focus on reducing the size of models, the other half of the equation remains fairly mysterious. Indeed, it is surprising that the standard approach to training remains to iterate over and over, uniformly sampling the training dataset. In this paper we explore a series of alternative training paradigms that leverage insights from hard-data-mining and dropout, simple enough to implement and use that can become the new training standard. The proposed Progressive Data Dropout reduces the number of effective epochs to as little as 12.4\% of the baseline. This savings actually do not come at any cost for accuracy. Surprisingly, the proposed method improves accuracy by up to 4.82\%. Our approach requires no changes to model architecture or optimizer, and can be applied across standard training pipelines, thus posing an excellent opportunity for wide adoption. Code can be found here: \url{https://github.com/bazyagami/LearningWithRevision}.

Instruction fine-tuning (IFT) has emerged as a ubiquitous strategy for specializing large language models (LLMs), yet it implicitly assumes a single, coherent "ground-truth" preference behind all human-written instructions. In practice, annotators differ in the styles, emphases, and granularities they prefer, introducing preference bias that can erode both robustness and generalization. We propose Dynamic Cross-Layer Preference Correction (\textsc{DCPC}), it couples (i) a preference-sensitive similarity estimator that detects mismatched instructional cues, (ii) cross-layer prefix alignment to reconcile semantic representations across transformer layers, and (iii) a lightweight Preference Correction Module (PCM) that dynamically adjusts hidden states to honor the inferred dominant preference. On five Super/GLUE tasks and the Alpaca set—plus six preference-shifted variants—DCPC boosts accuracy/F1-EM by 4.0–6.7 points and gpt-score by +0.7, while cutting inter-seed variance up to 35% on LlaMA-2 13B and Mistral-7B, setting a new state of the art for robust instruction tuning.

Variant and gene interpretation are fundamental to personalized medicine and translational biomedicine. However, traditional approaches are manual and labor-intensive. Generative language models (LMs) can facilitate this process, accelerating the translation of fundamental research into clinically-actionable insights. While existing benchmarks have attempted to quantify the capabilities of LMs for interpreting scientific data, these studies focus on narrow tasks that do not translate to real-world research. To meet these challenges, we introduce CGBench, a robust benchmark that tests reasoning capabilities of LMs on scientific publications. CGBench is built from ClinGen, a resource of expert-curated literature interpretations in clinical genetics. CGBench measures the ability to 1) extract relevant experimental results following precise protocols and guidelines, 2) judge the strength of evidence, and 3) categorize and describe the relevant outcome of experiments. We test 8 different LMs and find that while models show promise, substantial gaps exist in literature interpretation, especially on fine-grained instructions. Reasoning models excel in fine-grained tasks but non-reasoning models are better at high-level interpretations. Finally, we measure LM explanations against human explanations with an LM judge approach, revealing that models often hallucinate or misinterpret results even when correctly classifying evidence. CGBench reveals strengths and weaknesses of LMs for precise interpretation of scientific publications, opening avenues for future research in AI for clinical genetics and science more broadly.

Active testing enables label-efficient evaluation of predictive models through careful data acquisition, but it can pose a significant computational cost. We identify cost-saving measures that enable active testing to be scaled up to large language models (LLMs). In particular we show that the surrogate model used to guide data acquisition can be constructed cheaply using in-context learning, does not require updating within an active-testing loop, and can be smaller than the target model. We even find we can make good data-acquisition decisions without making predictions with the target model. As a result we are able to achieve much more accurate evaluations of LLM performance relative to using randomly acquired data. We additionally introduce a bootstrap estimator of evaluation error, which we show to be a useful indicator of how well active testing is working within a single run.

We introduce a generalized attention mechanism for spherical domains, enabling Transformer architectures to natively process data defined on the two-dimensional sphere - a critical need in fields such as atmospheric physics, cosmology, and robotics, where preserving spherical symmetries and topology is essential for physical accuracy. By integrating numerical quadrature weights into the attention mechanism, we obtain a geometrically faithful spherical attention that is approximately rotationally equivariant, providing strong inductive biases and leading to better performance than Cartesian approaches. To further enhance both scalability and model performance, we propose neighborhood attention on the sphere, which confines interactions to geodesic neighborhoods. This approach reduces computational complexity and introduces the additional inductive bias for locality, while retaining the symmetry properties of our method. We provide optimized CUDA kernels and memory-efficient implementations to ensure practical applicability. The method is validated on three diverse tasks: simulating shallow water equations on the rotating sphere, spherical image segmentation, and spherical depth estimation. Across all tasks, our spherical Transformers consistently outperform their planar counterparts, highlighting the advantage of geometric priors for learning on spherical domains.

In recent years, large language models (LLMs) have shown remarkable performance in many problems. However, they fail to plan reliably. Specialized attempts to improve their planning capabilities still produce incorrect plans and fail to generalize to larger tasks. Furthermore, LLMs designed for explicit "reasoning" fail to compete with automated planners while increasing computational costs, which reduces one of the advantages of using LLMs. In this paper, we show how to use LLMs to always 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 with a greedy best-first search, and choose the best one. The resulting LLM-generated heuristic functions solve substantially more unseen out-of-distribution test tasks than end-to-end LLM planning, particularly for non-reasoning LLMs. Moreover, they also solve many more tasks than state-of-the-art domain-independent heuristics for classical planning, and are competitive with the strongest learning algorithm for domain-dependent planning. These results are impressive given that our implementation is based on a 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, showing that they are not only efficiently computable but also more informative than the state-of-the-art heuristics. Overall, our results show that sampling a set of planning heuristic functions can significantly improve the planning capabilities of LLMs.

The imbalance (or long-tail) is the nature of many real-world data distributions, which often induces the undesirable bias of deep classification models toward frequent classes, resulting in poor performance for tail classes. In this paper, we propose a novel two-stage learning approach to mitigate such a majority-biased tendency while preserving valuable information within datasets. Specifically, the first stage proposes a new representation learning technique from the information theory perspective. This approach is theoretically equivalent to minimizing intra-class distance, yielding an effective and well-separated feature space. The second stage develops a novel sampling strategy that selects mathematically informative instances, able to rectify majority-biased decision boundaries without compromising a model’s overall performance. As a result, our approach achieves the state-of-the-art performance across various long-tailed benchmark datasets, validated via extensive experiments. Our code is available at https://github.com/fudong03/BNS_IPDPP.

Randomness is an unavoidable part of training deep learning models, yet something that traditional training data attribution algorithms fail to rigorously account for. They ignore the fact that, due to stochasticity in the initialisation and batching, training on the same dataset can yield different models. In this paper, we address this shortcoming through introducing _distributional_ training data attribution (d-TDA), the goal of which is to predict how the distribution of model outputs (over training runs) depends upon the dataset. Intriguingly, we find that _influence functions_ (IFs), a popular data attribution tool, are 'secretly distributional': they emerge from our framework as the limit to unrolled differentiation, without requiring restrictive convexity assumptions. This provides a new perspective on the effectiveness of IFs in deep learning. We demonstrate the practical utility of d-TDA in experiments, including improving data pruning for vision transformers and identifying influential examples with diffusion models.

One main challenge in time series anomaly detection for industrial IoT lies in the complex spatio-temporal couplings within multivariate data. However, as traditional anomaly detection methods focus on modeling spatial or temporal dependencies independently, resulting in suboptimal representation learning and limited sensitivity to anomalous dispersion in high-dimensional spaces. In this work, we conduct an empirical analysis showing that both normal and anomalous samples tend to scatter in high-dimensional space, especially anomalous samples are markedly more dispersed. We formalize this dispersion phenomenon as scattering, quantified by the mean pairwise distance among sample representations, and leverage it as an inductive signal to enhance spatio-temporal anomaly detection. Technically, we propose ScatterAD to model representation scattering across temporal and topological dimensions. ScatterAD incorporates a topological encoder for capturing graph-structured scattering and a temporal encoder for constraining over-scattering through mean squared error minimization between neighboring time steps. We introduce a contrastive fusion mechanism to ensure the complementarity of the learned temporal and topological representations. Additionally, we theoretically show that maximizing the conditional mutual information between temporal and topological views improves cross-view consistency and enhances more discriminative representations. Extensive experiments on multiple public benchmarks show that ScatterAD achieves state-of-the-art performance on multivariate time series anomaly detection.

Traditional image editing typically relies on manual prompting, making it labor-intensive and inaccessible to individuals with limited motor control or language abilities. Leveraging recent advances in brain-computer interfaces (BCIs) and generative models, we propose LoongX, a hands-free image editing approach driven by multimodal neurophysiological signals. LoongX utilizes state-of-the-art diffusion models trained on a comprehensive dataset of 23,928 image editing pairs, each paired with synchronized electroencephalography (EEG), functional near-infrared spectroscopy (fNIRS), photoplethysmography (PPG), and head motion signals that capture user intent. To effectively address the heterogeneity of these signals, LoongX integrates two key modules. The cross-scale state space (CS3) module encodes informative modality-specific features. The dynamic gated fusion (DGF) module further aggregates these features into a unified latent space, which is then aligned with edit semantics via fine-tuning on a diffusion transformer (DiT). Additionally, we pre-train the encoders using contrastive learning to align cognitive states with semantic intentions from embedded natural language. Extensive experiments demonstrate that LoongX achieves performance comparable to text-driven methods (CLIP-I: 0.6605 vs. 0.6558; DINO: 0.4812 vs. 0.4637) and outperforms them when neural signals are combined with speech (CLIP-T: 0.2588 vs. 0.2549). These results highlight the promise of neural-driven generative models in enabling accessible, intuitive image editing and open new directions for cognitive-driven creative technologies. The code and dataset are released on the project website: https://loongx1.github.io.

Current benchmarks for evaluating large language models (LLMs) in social media moderation completely overlook a serious threat: covert advertisements, which disguise themselves as regular posts to deceive and mislead consumers into making purchases, leading to significant ethical and legal concerns. In this paper, we present the CHASM, a first-of-its-kind dataset designed to evaluate the capability of Multimodal Large Language Models (MLLMs) in detecting covert advertisements on social media. CHASM is a high-quality, anonymized, manually curated dataset consisting of 4,992 instances, based on real-world scenarios from the Chinese social media platform Rednote. The dataset was collected and annotated under strict privacy protection and quality control protocols. It includes many product experience sharing posts that closely resemble covert advertisements, making the dataset particularly challenging. The results show that under both zero-shot and in-context learning settings, none of the current MLLMs are sufficiently reliable for detecting covert advertisements. Our further experiments revealed that fine-tuning open-source MLLMs on our dataset yielded noticeable performance gains. However, significant challenges persist, such as detecting subtle cues in comments and differences in visual and textual structures. We provide in-depth error analysis and outline future research directions. We hope our study can serve as a call for the research community and platform moderators to develop more precise defenses against this emerging threat.

Compiler optimization is essential for improving program performance, yet modern compilers still depend on manually crafted transformation rules over intermediate representations (IRs). As compilers grow in complexity, maintaining these rule-based optimizations becomes increasingly labor-intensive and difficult to scale. Recent advances in large language models (LLMs) offer a promising alternative, but their effectiveness in compiler optimization remains limited—primarily due to the lack of IR-oriented datasets that expose models to diverse transformation samples in real-world scenarios (*optimization-sensitive samples*), hindering LLMs from learning rich and generalizable optimization strategies. In this paper, we introduce IR-OptSet, the first public optimization-sensitive dataset for advancing LLM-based IR optimizers. It comprises 170K LLVM IR samples from open-source repositories across 8 representative optimization domains. IR-OptSet defines two core tasks: Code Analysis and Optimized Code Generation, and provides tools for correctness verification, performance evaluation, and dataset expansion. In our experiments, fine-tuning three representative LLMs on IR-OptSet leads to significant accuracy improvements across both tasks. Moreover, the LLM fine-tuned with IR-OptSet *outperforms traditional compiler with the -O3 option* in 64 test cases in terms of performance. Further analysis reveals that IR-OptSet provides greater transformation diversity and representativeness than three widely used IR-oriented datasets, highlighting its potential to drive model-based IR optimization. IR-OptSet is publicly available at [https://huggingface.co/datasets/YangziResearch/IR-OptSet](https://huggingface.co/datasets/YangziResearch/IR-OptSet).

Bandeira et al. (2022) introduced the Franz-Parisi (FP) criterion for characterizing the computational hard phases in statistical detection problems. The FP criterion, based on an annealed version of the celebrated Franz-Parisi potential from statistical physics, was shown to be equivalent to low-degree polynomial (LDP) lower bounds for Gaussian additive models, thereby connecting two distinct approaches to understanding the computational hardness in statistical inference. In this paper, we propose a refined FP criterion that aims to better capture the geometric ``overlap" structure of statistical models. Our main result establishes that this optimized FP criterion is equivalent to Statistical Query (SQ) lower bounds---another foundational framework in computational complexity of statistical inference. Crucially, this equivalence holds under a mild, verifiable assumption satisfied by a broad class of statistical models, including Gaussian additive models, planted sparse models, as well as non-Gaussian component analysis (NGCA), single-index (SI) models, and convex truncation detection settings. For instance, in the case of convex truncation tasks, the assumption is equivalent with the Gaussian correlation inequality (Royen, 2014) from convex geometry. In addition to the above, our equivalence not only unifies and simplifies the derivation of several known SQ lower bounds—such as for the NGCA model (Diakonikolas et al., 2017) and the SI model (Damian et al., 2024)—but also yields new SQ lower bounds of independent interest, including for the computational gaps in mixed sparse linear regression (Arpino et al., 2023) and convex truncation (De et al., 2023).

The ability of robots to interpret human instructions and execute manipulation tasks necessitates the availability of task-relevant tabletop scenes for training. However, traditional methods for creating these scenes rely on time-consuming manual layout design or purely randomized layouts, which are limited in terms of plausibility or alignment with the tasks. In this paper, we formulate a novel task, namely task-oriented tabletop scene generation, which poses significant challenges due to the substantial gap between high-level task instructions and the tabletop scenes. To support research on such a challenging task, we introduce \textbf{MesaTask-10K}, a large-scale dataset comprising approximately 10,700 synthetic tabletop scenes with \emph{manually crafted layouts} that ensure realistic layouts and intricate inter-object relations. To bridge the gap between tasks and scenes, we propose a \textbf{Spatial Reasoning Chain} that decomposes the generation process into object inference, spatial interrelation reasoning, and scene graph construction for the final 3D layout. We present \textbf{MesaTask}, an LLM-based framework that utilizes this reasoning chain and is further enhanced with DPO algorithms to generate physically plausible tabletop scenes that align well with given task descriptions. Exhaustive experiments demonstrate the superior performance of MesaTask compared to baselines in generating task-conforming tabletop scenes with realistic layouts.

The function of biomolecules such as proteins depends on their ability to interconvert between a wide range of structures or conformations. Researchers have endeavored for decades to develop computational methods to predict the distribution of conformations, which is far harder to determine experimentally than a static folded structure. We present ConforMix, an inference-time algorithm that enhances sampling of conformational distributions using a combination of classifier guidance, filtering, and free energy estimation. Our approach upgrades diffusion models---whether trained for static structure prediction or conformational generation---to enable more efficient discovery of conformational variability without requiring prior knowledge of major degrees of freedom. ConforMix is orthogonal to improvements in model pretraining and would benefit even a hypothetical model that perfectly reproduced the Boltzmann distribution. Remarkably, when applied to a diffusion model trained for static structure prediction, ConforMix captures structural changes including domain motion, cryptic pocket flexibility, and transporter cycling, while avoiding unphysical states. Case studies of biologically critical proteins demonstrate the scalability, accuracy, and utility of this method.

Vision Language Models exhibit impressive performance for various tasks, yet they often lack the sophisticated situational reasoning required for complex decision-making. This paper shows that VLMs can achieve surprisingly strong decision-making performance when visual scenes are replaced by textual descriptions, suggesting foundational reasoning can be effectively learned from language. Motivated by this insight, we propose Praxis-VLM, a reasoning VLM for vision-grounded decision-making. Praxis-VLM employs the GRPO algorithm on textual scenarios to instill robust reasoning capabilities, where models learn to evaluate actions and their consequences. These reasoning skills, acquired purely from text, successfully transfer to multimodal inference with visual inputs, significantly reducing reliance on scarce paired image-text training data. Experiments across diverse decision-making benchmarks demonstrate that Praxis-VLM substantially outperforms standard supervised fine-tuning, exhibiting superior performance and generalizability. Further analysis confirms that our models engage in explicit and effective reasoning, underpinning their enhanced performance and adaptability.

Determining the 3D pose of a patient from a limited set of 2D X-ray images is a critical task in interventional settings. While preoperative volumetric imaging (e.g., CT and MRI) provides precise 3D localization and visualization of anatomical targets, these modalities cannot be acquired during procedures, where fast 2D imaging (X-ray) is used instead. To integrate volumetric guidance into intraoperative procedures, we present PolyPose, a simple and robust method for deformable 2D/3D registration. PolyPose parameterizes complex 3D deformation fields as a composition of rigid transforms, leveraging the biological constraint that individual bones do not bend in typical motion. Unlike existing methods that either assume no inter-joint movement or fail outright in this under-determined setting, our polyrigid formulation enforces anatomically plausible priors that respect the piecewise-rigid nature of human movement. This approach eliminates the need for expensive deformation regularizers that require patient- and procedure-specific hyperparameter optimization. Across extensive experiments on diverse datasets from orthopedic surgery and radiotherapy, we show that this strong inductive bias enables PolyPose to successfully align the patient's preoperative volume to as few as two X-rays, thereby providing crucial 3D guidance in challenging sparse-view and limited-angle settings where current registration methods fail. Additional visualizations, tutorials, and code are available at https://polypose.csail.mit.edu.