NeurIPS 2026 论文列表

Zero-shot mutation effect prediction is widely used to evaluate protein language models (PLMs). However, because existing benchmarks mix additive and non-additive mutations, and non-additive effects (epistasis) are sparse yet critical, it remains unclear whether these models truly capture thermodynamic residue coupling. As a result, strong overall performance may mask weaknesses in modeling multi-residue interactions. To make this distinction explicit, we introduce EpistasisBench, a thermodynamically stratified zero-shot benchmark constructed from large-scale stability measurements. By isolating significant and sign epistatic double mutations, it separates additive effects from thermodynamic coupling and defines two complementary tasks: ∆∆G prediction restricted to epistatic subsets, and a direct ∆∆Gint scoring task that examines non-additive structure in model probability space. When evaluated across more than 17 state-of-the-art PLMs, EpistasisBench reveals a consistent pattern. Performance declines under strict epistasis filtering, strong single-site predictors fail on coupled mutations, and standard masked language model scoring shows no variation in ∆∆Gint, thereby preventing detection of non-additive effects. Together, these findings indicate that the limitation lies in common zero-shot inference schemes rather than model capacity. To demonstrate that non-additive signal can in fact be recovered under a more suitable inference formulation, we introduce a simple joint marginal inference mechanism that restores non-additive signal and improves performance without fine-tuning. Overall, EpistasisBench provides a physically grounded test for multi-residue interactions and highlights a key gap in current zero-shot evaluation of protein language models. The dataset is available at https://www.openml.org/d/47245

Fine-tuning LLMs on narrow harmful datasets can induce Emergent Misalignment (EM), where models exhibit misaligned behavior far beyond the fine-tuning distribution. We argue that emergent misalignment can be better understood as a data-mediated transfer phenomenon: harmful fine-tuning examples do not induce uniform behavioral spillover, but interact with the structural properties of the dataset and the difficulty of the tasks relative to the model. Across our experiments, we find that misalignment appears more readily when fine-tuning and evaluation prompts share similar underlying functional structure, when prompts leave more room for coherent harmful completions, and when the target behavior has been more reliably learned by the model. The training pipeline itself also matters: pretraining composition shapes later misalignment. We further study Subliminal Learning (SL), where misalignment is transmitted by fine-tuning on seemingly benign data generated by a harmful teacher. Moving beyond the standard SFT setting, we for the first time compare this transfer under off-policy and on-policy distillation as well, allowing us to separate the roles of the teacher guidance and the training data distribution in transmitting misalignment. Together, these results argue for a data-centric view: Emergent/subliminal misalignment should not be treated as a simple consequence of isolated harmful fine-tuning examples, but as the result of interactions between fine-tuning data structure, pretraining distributions, and training channels.

We introduce EgoSurgHands, an egocentric 3D hand-pose dataset and benchmark for open-surgery training tasks captured with Meta Project Aria glasses on standard surgical training pads. To our knowledge, EgoSurgHands is the first public benchmark for surgical training that is simultaneously egocentric, sensor-grounded, and human-validated. EgoSurgHands contains 41,909 training hand-instance rows across 55 procedure recordings and 9,476 inter-annotator-agreement (IAA)-validated rows across 13 held-out procedure recordings from 4 wearers, 13 distinct tasks, 3 glove colors, and 3 stages of training. Each frame includes Aria intrinsics, SLAM extrinsics, MPS (Machine Perception Services) landmarks, per-joint confidence, timestamps, and eye gaze. Validation 3D keypoints are initialized from Aria MPS and independently corrected by four expert annotators under a multi-rater IAA workflow, yielding evaluation ground truth independent of any tested model's training signal. Using EgoSurgHands, we benchmark six state-of-the-art hand reconstructors under zero-shot transfer: HaMeR, WiLoR, WildHands, JointTransformer, SimpleHand, and MeshGraphormer. Ego-pretrained models consistently outperform non-egocentric baselines: WildHands improves over the non-ego HaMeR reference by 4.51 mm PA-MPJPE, while JointTransformer achieves the best zero-shot result at 14.95 mm PA-MPJPE. These results show that generalist egocentric pretraining transfers to surgical egocentric tasks, but also reveal a substantial remaining surgical-domain gap. As a lightweight diagnostic adaptation experiment, a 58K-parameter two-headed (pose + translation) residual corrector further reduces error on frozen backbones, reaching 10.40 mm PA-MPJPE and 75.8 mm absolute MPJPE on WildHands ($-$49.2\% and $-$85.8\% vs zero-shot). We release the dataset, benchmark code, checkpoints, and multi-rater annotation framework at [URL withheld for double-blind review].

As AI agents increasingly operate in open, real-world environments, they require a deep synergy of multimodal perception, tool invocation with multi-hop reasoning, and dynamic interaction with users. However, existing benchmarks fail to jointly evaluate these capabilities due to challenges in designing strictly coupled multi-capability tasks, simulating natural and task-constrained user feedback, and ensuring objective evaluation of dynamic interaction. To bridge this gap, we introduce EgoBench, the first interactive multimodal benchmark for tool-using agents. EgoBench comprises 1,590 egocentric-video-grounded tasks covering five daily scenarios, along with a user-agent-tool interactive environment for evaluation. We implement a three-stage synergistic pipeline through which each task is designed to enforce the joint application of visual perception and tool-augmented multi-hop reasoning. We additionally develop a multi-agent simulated user to evaluate agents' interaction capabilities, which generates high-fidelity, task-aligned responses to agents. Furthermore, we establish a deterministic joint validation framework that guarantees objective assessment through process-based and result-based equivalence. Benchmarking eight video-MLLM agents on EgoBench reveals a severe performance ceiling: the best-performing model achieves only a 34.95% average Joint Success Rate across the three interaction modes. Finally, we conduct a multi-dimensional error analysis to disentangle failure modes, exposing capability bottlenecks for advancing future AI agents.

Reliable AI evaluation is a prerequisite for measuring progress and for deployment in safety-critical settings. Unfortunately, even gathering frontier system outputs on a full suite of relevant benchmarks can be expensive, let alone adding expert review or running evaluation inside of an optimization loop. Existing approaches to sample-efficient evaluation address this concern only partially: they typically assume abundant calibration data, pretrained error-relevant embeddings, or a fixed benchmark. Meanwhile, optimization loops require repeated evaluation and the ability to surface a long tail of errors; in fact, in real world settings, the long tail of errors often drives human-in-the-loop iterative system improvement. Working in the regime in which the only available information is system inputs and one or more cheap surrogate measures of system error, we derive an optimal importance sampler for error estimation and analyze its theoretical properties. Going further, we show how the same sampler can naturally discover and rank error patterns. On standard benchmarks for frontier model question answering (MMLU-Pro) and agentic coding (TerminalBench 2.0) we show our method consistently outperforms standard Monte Carlo on estimating aggregate error, recovering failure modes and calculating their prevalence, and detecting poison agent/environment injections.

Fast and accurate retrosynthesis prediction is desired for downstream drug discovery and synthetic planning tasks. Currently, training and sampling state-of-the-art discrete diffusion or flow-based models for retrosynthesis requires significant computational resources. In this work, we propose FlashRetro, an Integral Flow Matching (IFM) framework with Latent Inversion for efficient retrosynthesis prediction. FlashRetro learns finite-interval latent transport rather than local instantaneous velocity, directly matching the transport quantity required for one-step latent inversion and avoiding test-time numerical integration. For inference, FlashRetro uses a principled 1-NFE Latent Inversion rule that maps a noise latent conditioned on the product latent to the reactant latent with a single learned integral-transport update. Experimental results on standard benchmarks (USPTO-50K) show that FlashRetro achieves superior top@1 accuracy, outperforming prior discrete flow-matching methods by 13.5\% and diffusion-based baselines by 14.2\%, while its average inference time is only 5.1 ms per reactant---38$\times$ faster than multi-step diffusion-based models and nearly 22$\times$ faster than recent discrete flow models. These results show that FlashRetro provides an effective path toward highly efficient 1-NFE retrosynthesis prediction with flow-based models.

Exhaustively evaluating many large language models (LLMs) on a large suite of benchmarks is expensive. We cast benchmarking as finite-population inference and, under a fixed query budget, seek tight confidence intervals (CIs) for model accuracy with valid frequentist coverage. We propose *Factorized Active Querying* (FAQ), which (a) leverages historical information through a Bayesian factor model; (b) adaptively selects questions using a hybrid variance-reduction/active-learning sampling policy; and (c) maintains validity through *Pro-Active Inference*---a finite-population extension of active inference (Zrnic & Candès, 2024) that enables direct question selection while preserving coverage. With negligible overhead cost, FAQ delivers up to $5\times$ effective sample size gains over strong baselines on two benchmark suites, across varying historical-data missingness levels: this means that it matches the CI width of uniform sampling while using up to $5\times$ fewer queries. We release our source code and our curated datasets to support reproducible evaluation and future research.

Dataset distillation seeks to synthesize a highly compact surrogate dataset that achieves performance comparable to the original dataset on downstream tasks. For the scenario where pre-trained self-supervised models serve as priors, traditional $\textit{Linear Gradient Matching}$ optimizes synthetic images by encouraging them to mimic the gradient updates induced by real images on the linear probe or classifier. However, this batch-level formulation requires loading thousands of real images and applying multiple differentiable augmentations to synthetic images at each distillation step, leading to substantial computational and memory overheads. In this paper, we revisit the linear gradient and theoretically derive that it is essentially a $\textit{local}$ relative distribution directed from target class centers toward non-target class centers, which we term ``flow”. This property causes instability and suboptimality, often necessitating expensive multiple augmentations to compensate. To address this, we introduce $\textit{Statistical Flow Matching}$, a stable and efficient supervised learning framework that optimizes synthetic images by aligning $\textit{global}$ statistical flows in the original data. Our approach loads raw statistics only once and performs a single augmentation pass on the synthetic data, achieving performance comparable to or better than the state-of-the-art method with 10× less GPU memory usage and 4× faster distillation time. Moreover, increasing the number of augmentations for our method yields further performance gains while incurring lower additional cost.

Efficient benchmarking techniques aim to lower the computational cost of evaluating LLMs by predicting full benchmark scores using only a subset of a benchmark's questions. By reframing this problem as an instance of multiple regression with feature selection, we find that existing efficient benchmarking methods can be greatly improved by simply using kernel ridge regression at the prediction stage. Additionally, using an information-theoretic feature-selection algorithm called minimum redundancy maximum relevance (mRMR), we can further improve upon these methods by selecting question subsets that will be maximally useful for prediction. Except in very data-poor settings, these approaches consistently achieve smaller prediction errors (in both MAE and RMSE), and greater ranking correlation between predicted and true scores (in both Spearman $\rho$ and Kendall $\tau$) across a range of benchmarks using both binary and continuous metrics. Furthermore, mRMR subsampling is much faster than competitor methods (which often involve fitting probabilistic models or running clustering algorithms), and is more likely to select the same questions under different random seeds or training data splits.

We introduce EchoXFlow, a clinical echocardiography dataset for learning from ultrasound in its native acquisition geometry rather than from scan-converted Cartesian videos. Existing public datasets offer limited opportunities to study cross-modal relationships between cardiac anatomy, myocardial motion, and blood flow, as Doppler is typically absent or fused as RGB overlays, and acquisitions are released after lossy vendor display processing. EchoXFlow comprises 37125 recordings from 666 routine-care examinations, preserving the timing, geometry, and modality relationships needed for physically grounded echo learning. Each recording is retained as separable modality-specific streams: temporally resolved 1D, 2D, and 3D data alongside multiple Doppler modalities, paired with a synchronized ECG. Clinical annotations span guideline-based measurements to dense 2D myocardial contours and 3D left-ventricular endocardial meshes. With its associated open-source tooling, EchoXFlow enables cross-modal, acquisition-aware learning tasks that cannot be formulated from conventional scan-converted videos alone, and serves as a testbed for 4D vision and physically grounded multi-modal learning more broadly.

AI evaluation results are produced at scale but reported inconsistently across leaderboards, model cards, benchmark papers, and company blogs. This fragmentation is borne at the level of interpretation: readers cannot reliably compare results across sources, identify what is missing from a given report, or trace an aggregate claim to the evidence behind it. Recent efforts address isolated components of this problem but leave three gaps unresolved: They cover only narrow slices of the evaluation lifecycle and do not compose into a single interpretable record. They specify static representations that do not differentiate between the questions technical and policy readers bring to the same evidence. And they remain proposals on paper, without the extraction infrastructure required for adoption at scale. We present EVALUATION CARDS, an operational reporting layer that composes benchmark metadata, evaluation run data, and model metadata into a unified record. We (1) derive a reporting schema from a structured literature review of 52 papers and 10 stakeholder interviews, (2) implement four interpretive signals (reproducibility, documentation completeness, provenance and risk, and score comparability), rendered through reader modes calibrated to research and policy audiences, and (3) provide a deployed monitoring tool that applies EVALUATION CARDS across 5,498 models, 635 benchmarks, and 101,843 results, surfacing systematic gaps in current reporting practice.

Multimodal question answering (MMQA) is based on integrating heterogeneous data sources, selectively leveraging relevant modalities, and ignoring distractors. Existing approaches based on Multimodal Large Language Models (MLLMs) improve performance by splitting the task into intermediate steps, but do not quantify how each modality contributes to reaching the final answer. We argue that quantifying the effect that each modality has on the answering process improves process traceability and final performance. Thus, we propose Entropy-Driven Multimodal Answering (EDMA), which uses logical entropy to formalise multimodal QA as an iterative process of entropy reduction and to quantify the contribution of each modality in distinguishing correct from incorrect candidate answers. This enables the construction of quantifiable answering trajectories, where each step is associated with a measurable entropy reduction. EDMA introduces (i) modality-conditioned partitioning to estimate unimodal entropy reduction, (ii) entropy-driven multimodal fusion to capture complementary information across modalities, and (iii) entropy-based selection of the answering trajectory that minimises the most logical entropy. Experiments on multimodal QA benchmarks show that EDMA consistently outperforms prompting-based baselines and state-of-the-art methods. Averaged across datasets, EDMA achieves gains of $12.8$ and $19.8$ F1 points over the strongest prompting baseline and state-of-the-art system, respectively. Moreover, we show that higher entropy correlates with more false positives and, through controlled interventions on the choice of the answering trajectory, provide evidence that lower-entropy partitions causally reduce false positives, validating entropy level as a reliable proxy for performance. We share our code at https://anonymous.4open.science/r/EDMA/README.md.

Disentangling writing style from semantic content is a fundamental challenge in literary text modeling. Style-content entanglement causes models to rely on semantic content for authorship attribution (AA) tasks and memorize author-specific content for style imitation (SI) tasks. We propose EDITORS (Editing LoRA Subspaces), a diagnose-then-deflate framework that adapts pretrained large language models and prioritizes stylistic features, making it effective for both AA and SI tasks. EDITORS first trains a diagnostic LoRA adapter using style-neutral statements derived from the training corpus to identify a content-orientedsubspace. It then trains the final style adapter under activation-space deflation that projects input activations away from the identified content-oriented directions. We demonstrate that EDITORS is empirically effective: On three AA benchmarks spanning literature, social media, and news, EDITORS achieves state-of-the-art accuracy, outperforming the strongest existing baseline by up to 29%. On SI, EDITORS generates stylistically faithful and diverse passages, outperforming baselines in achieving style similarity while adhering to content specifications.

Deep learning has become the dominant paradigm for vision-based spacecraft pose estimation, where models are predominantly trained on synthetic data due to the prohibitive cost of acquiring real in-orbit imagery. When deployed, these models suffer significant performance degradation due to the sim-to-real domain gap, which existing benchmarks address by pairing synthetic training data with Hardware-in-the-Loop (HIL) real imagery. Yet a critical factor remains consistently overlooked: in real orbital scenarios, illumination varies with the spacecraft's position along its orbit, inducing severe appearance shifts that existing benchmarks neither control nor study. We introduce ECLIPSE, the first benchmark designed to isolate illumination as an independent experimental variable. ECLIPSE pairs a large-scale photorealistic synthetic training set with a fully labeled HIL evaluation set of 14 approach trajectories, each replayed identically under 4 controlled lighting conditions, enabling rigorous evaluation of illumination-robust and domain-adaptation methods. Through this controlled design, our experiments confirm that lighting is the dominant driver of the sim-to-real performance gap in spacecraft pose estimation.

The availability of open 12-lead electrocardiogram (ECG) datasets has significantly increased the number of studies focusing on automated ECG analysis. However, existing datasets often have limitations due to unverified annotations, overly processed data, or the absence of features such as fiducial points of the ECG. In this paper, we present a comprehensive collection of ECGs, with each record meticulously annotated by a team of seven cardiologists. Over 2,500 ECG records were annotated, with most records reviewed by at least four physicians. 1,527 ECG records of the dataset contain detailed annotations of PQRST segments, verified by two cardiologists. The dataset constitutes the largest collection of manually delineated ECG records to date, offering a valuable resource for researchers and practitioners in cardiology. This dataset, the first of its kind available for open use with multi-expert annotations, is suited for a variety of research tasks. It can be used for ECG abnormality classification, for analyzing patterns and annotation complexities across different heart abnormalities, and for tasks related to ECG delineation.

The $k$-center problem is a fundamental clustering variant with applications in learning systems and data summarization. In several real-world scenarios, the dataset to be clustered is not static, but evolves over time, as new data points arrive and old ones become stale. To account for dynamicity, the $k$-center problem has been mainly studied under the sliding window setting, where only the $N$ most recent points are considered non-stale, or the fully dynamic setting, where arbitrary sequences of point arrivals and deletions without prior notice may occur. In this paper, we introduce the dynamic setting with lifetimes, which bridges the two aforementioned classical settings by still allowing arbitrary arrivals and deletions, but making the deletion time of each point known upon its arrival. Under this new setting, we devise a deterministic $(2+\varepsilon)$-approximation algorithm with $\widetilde{O}(k/\varepsilon)$ amortized update time and memory usage linear in the number of currently active points. Moreover, we develop a deterministic $(6+\varepsilon)$-approximation algorithm that, under ‘‘tame” update sequences, has $\widetilde{O}(k/\varepsilon)$ worst-case update time and heavily sublinear working memory.

In networks, effective dynamic treatment allocation requires deciding both whom to treat and also when, so as to amplify policy impact through spillovers. An early intervention at a well-connected node can trigger cascades that change which nodes are worth targeting in the next period. Existing treatment strategies under network interference are largely static while dynamic treatment frameworks typically ignore network structure altogether. We integrate these perspectives and propose Q-Ising, a three-stage pipeline that (i) estimates network adoption dynamics via a Bayesian dynamic Ising model from a single observed panel, (ii) augments treatment adoption histories with continuous posterior latent states, and (iii) learns a dynamic policy via offline reinforcement learning. The Bayesian mechanism enables uncertainty quantification over dynamic decisions, yielding posterior ensemble policies with interpretable spillover estimates. We provide a finite-sample regret upper bound that decomposes into standard offline-RL uncertainty, network abstraction error, and first stage error in Ising state estimation. We apply our method to data from Indian village microfinance networks and synthetic stochastic block models under simulated heterogeneous susceptible-infected-susceptible (SIS) dynamics and demonstrate that adaptive targeting outperforms static centrality benchmarks.

Model merging combines fine-tuned models into a unified one without joint training or access to original data. Dynamic merging improves flexibility by selectively activating task-relevant parameters, but existing methods either maintain a full shared model with tiny experts or allocate excessive capacity to experts, leading to suboptimal accuracy–efficiency trade-offs. We propose **DiDi-Merging**, a slim dynamic merging framework that uses **differentiable rank allocation** to balance shared and per-task expert parameters. The method casts parameter budgeting as differentiable rank optimization over low-rank modules, supervised data-free by the original task vectors, and applies a brief refinement stage to recover task fidelity. Across vision, language, and multimodal benchmarks, DiDi-Merging matches prior dynamic baselines at **1.24×** the parameters of a single fine-tuned model and surpasses them at **1.4×**, substantially more compact than methods requiring ≥2× storage.

Imaging of dynamic cellular responses to perturbations requires live-cell measurements, posing a challenge for fluorescence-based assays that can visualize molecular phenotypes by specific labeling but often affect cell health. Virtual staining helps by predicting fluorescence-like signals from label-free microscopy. Although many models have been developed for this task, their performance on volumetric time-lapse data remains poorly characterized. We address this gap by introducing DynaCell, an evaluation framework for 3D time-lapse virtual staining of live cells, comprising a new paired label-free and fluorescence 3D time-lapse imaging dataset, a suite of baseline models, and a three-tier metric panel measuring pixel-level fidelity, organelle segmentation performance, and single-cell phenotypic similarity. Using DynaCell, we study model behavior across 2 cell types and microscopes, 4 organelles, and 3 perturbation states. We find that regression baselines better predict the spatial localization of target organelles and are more robust to label-free input distribution shifts, while the generative baseline better captures population-level phenotype distribution across cells and organelles. These differences expose trade-offs between preservation of structural and phenotypic fidelity that are obscured by single-metric evaluation, and suggest how virtual staining can support downstream tasks such as localization, segmentation, tracking, and phenotypic profiling. DynaCell provides reusable data, code, checkpoints, and documentation for assessing virtual stains for live-cell biological measurements.