NeurIPS 2026 论文列表

Geometry is invariant to viewpoint, which makes any collection of images a redundant encoding of a single 3D state. Existing feed-forward reconstruction models fail to exploit this: per-view methods emit overlapping, unaligned pointmaps that grow linearly with input count, while global-latent methods commit to a fixed, low-resolution output. We introduce Surflo, which compresses a variable number of unposed RGB views into K latent tokens-one global state-and decodes oriented 3D surface points by independently transporting them from noise onto the surface via flow matching. This frees the output from any fixed grid or token budget: the same latent yields from a few thousand to a million points in a single forward pass. To suppress the local inconsistencies inherent to independent per-point decoding, an inference-time guidance term correlates nearby points by injecting a photometric gradient during ODE integration. Surflo matches or surpasses feed-forward baselines on surface metrics, run an order of magnitude faster than optimization-based methods that require hundreds of views, and is the only feed-forward approach to combine a global latent with arbitrary-resolution decoding.

Federated graph learning (FGL) enables privacy-preserving collaborative training over distributed graph data, yet remains vulnerable to backdoor attacks from malicious clients. In FGL, data and structural heterogeneity make benign clients difficult to distinguish from malicious ones, posing a key challenge to reliable defense. We propose VeriDrift, a backdoor defense framework for FGL based on cross-layer drift and consistency verification. On the client side, VeriDrift derives a client-level risk score from node-level cross-layer drift anomalies during GNN propagation. On the server side, VeriDrift verifies the consistency between the reported risk and the submitted model update, and converts the resulting verified risk into aggregation weights to suppress suspicious updates. Without relying on auxiliary clean data, VeriDrift enables reliable risk assessment under heterogeneous FGL and improves robustness against adaptive attacks. Extensive experiments show that VeriDrift consistently reduces attack success rates across different FGL backdoor settings while maintaining clean accuracy.

Test-time scaling often uses an external verifier, such as compilers and test-cases in coding or trained value functions in robotics application, to obtain high quality rollouts. Verifier-free test-time scaling (or VF-TTS) is gaining extensive attention as a mechanism to enhance Large Language Model (LLM) reasoning, primarily because in many real-world applications we do not have access to such high quality verifiers. Among existing VF-TTS methods, confidence-based VF-TTS methods, which compute and rank rollouts solely by confidence, are particularly promising. Such methods introduce near-zero overhead for sample evaluation and require minimal access to internal model states, making the methods highly flexible across models and data. In this paper, we demonstrate a critical limitation of existing confidence-based VF-TTS methods by showing that such methods catastrophically break down on complex tasks. We observe a very interesting phenomenon: uniformly high confidence frequently indicates a failure to explore, favoring confidently wrong answers. To address this, our core insight is that robust cognitive search requires a specific confidence trajectory pattern: such methods perform exploratory branching at the beginning as manifested by low initial confidence, and converge to a high final confidence solution. To implement this insight, we introduce consilience, a novel selection framework that explicitly evaluates the temporal asymmetry of confidence in reasoning. We operationalize this via a combinatorial metric that actively penalizes high initial confidence while strictly demanding final certainty. Extensive experiments covering both graduate-level mathematics problems and free-form code generation demonstrate that consilience effectively outperforms existing baselines, validating our novel perspective on completion confidence.

Simulation-based inference with neural posterior estimation (NPE) often yields overconfident and unreliable posteriors under limited simulation budgets. To address this, we propose DRO-NPE, a distributionally robust approach that replaces the standard NPE objective with a worst-case loss over a Wasserstein ambiguity set. We introduce KL-based metrics for miscoverage and miscalibration, and use these to show that the DRO-NPE objective controls overfitting and reduces posterior overconfidence. Our method is tractable, parallelisable, and readily integrates with standard normalising flows. Across benchmark SBI tasks, DRO-NPE consistently improves coverage and calibration, while narrowing the gap between empirical and population NPE loss, leading to more reliable inference in low-simulation regimes.

Offline multi-objective optimization aims to identify high-quality trade-off designs using only a fixed dataset of previously evaluated candidates. Existing methods often cast this problem as guided generative sampling, producing a finite candidate pool by steering a diffusion or flow model toward Pareto-preferred regions. We study a different interface: deterministic Pareto set amortization. Our method, Offline Pareto Set Learning (OffPSL), trains a preference-conditioned map $h_\pi:\Delta^{m-1}\rightarrow \mathcal{X}$ that returns one design for each requested trade-off direction. Because offline data contain no preference–solution labels, OffPSL trains this map using two offline-only signals: a coordinate-wise pessimistic surrogate scalarization and a diffusion-style denoising-residual support regularizer learned from offline designs. The denoising model is used only as a frozen support prior and is not used to sample candidates. At inference, OffPSL produces exactly one candidate per reference direction with no iterative sampling, test-time optimization, or filtering from a larger generated pool. On standard offline MOO benchmarks, OffPSL is competitive with recent guided generative baselines while keeping the learned preference-to-design map directly queryable and diagnosable.

We propose a conservative continuous-time stochastic control framework for treatment optimization from irregularly sampled patient trajectories. We model the unknown patient dynamics as a controlled stochastic differential equation where treatment is a continuous-time control input. Naive model-based optimization can exploit model errors and propose out-of-distribution controls that appear optimal under the learned model but perform poorly under the true dynamics. To mitigate such extrapolation, we introduce a consistent, signature kernel MMD regularizer on path space, which penalizes controls whose predicted trajectories deviate from observed ones. The resulting conservative objective minimizes a tractable upper bound on the true cost. Experiments on pharmacometric simulators show improved robustness and performance compared to non-conservative baselines.

Learning constraint-satisfying policies from offline data without risky online interaction is crucial for reliable deployment of reinforcement learning (RL) agents. Representative methods leverage Implicit Q-Learning and advantage-weighted regression to learn value functions and balance the reward–safety trade-off, demonstrating solid safety performance in safety-critical hard constraint scenarios. However, these methods typically couple reward and safety optimization during offline training and rely on a predefined unified factor to balance the reward–safety trade-off (conservatism). Which ignores the fact that different tasks, due to their distinct reward and cost functions, may require different degrees of conservatism to satisfy safety constraints, resulting in sub-optimal performance. To address this limitation, we propose Co3G, a compositional generative model with test-time controllable conservatism for offline safe RL. During training, Co3G decouples the optimization objectives by separately employing reward-optimal guidance and safety-optimal guidance to induce high-reward and high-safety actions. During deployment, Co3G combines the reward and safety objectives via compositional generation, and further provides three mechanisms—manual tuning, rejection sampling, and RL—to balance the reward and safety guidance scales during deployment, thereby achieving a superior reward–safety trade-off. Extensive experiments on the OSRL benchmark show that Co3G delivers strong safety performance under stringent safety constraints while retaining flexible control over conservatism, significantly outperforming previous hard-constraint and soft-constraint baselines.

While autoregressive models optimize the exact likelihood implied by the chain rule, diffusion models are typically trained with denoising objectives. We develop conservation laws based on generalized extrinsic information transfer (GEXIT) functions for a broad class of memoryless noise processes, showing that the data--model cross-entropy (CE) can be characterized \emph{exactly} as an integral of \emph{local} information-theoretic derivatives along the noise path. This yields a unified characterization of the likelihood for discrete diffusion and continuous diffusion, with the Gaussian case reducing to the well-known I-MMSE relationship connecting mutual information and estimation theory. An immediate implication is a \emph{locality} property: one can compute the information-theoretic derivatives using only the marginal posteriors along the noise path. As a result, training reduces to learning the marginal posteriors by minimizing the negative log-likelihood. While the conservation law implies that the entropy does not depend on the noise path, finite-capacity denoisers approximate the posteriors with varying accuracy across noise types, leading to differences in performance. We validate these predictions on synthetic Markov sources and standard benchmarks, including \texttt{text8} and CIFAR-10.

Federated Learning (FL) enables collaborative model training across clients while preserving data privacy. However, FL typically relies on voluntary client participation with uniform rewards, which can lead to high-quality clients dropping out due to inadequate incentives and low-quality clients taking a free-ride, both of which degrade overall model performance. However, existing incentive mechanisms fail to capture the true contribution value of a client’s data to the global model, and often skew client selection toward cost compression rather than quality enhancement, thereby exacerbating confounding bias. To address this, we propose CausalAFL, a causal-based framework that reduces information asymmetry and corrects for confounding factors. Specifically, CausalAFL builds a complete causal chain connecting client information, bid, and marginal contribution. By jointly optimizing an inference network and a generative network within a variational inference framework, it precisely adjusts for causal bias. Maximizing the evidence lower bound objective allows CausalAFL to separate true contribution from noise and highlight the value of high-quality clients. A social welfare objective that quantifies both natural direct and indirect effects guides the server to prioritize these clients, resulting in improved global model accuracy and social welfare. Experiments on multiple datasets demonstrate that CausalAFL can guide clients to adjust their bids, leading to winners with higher contributions, confirming its effectiveness.

A local specialist LLM, fine-tuned with reinforcement learning from verifiable rewards (RLVR) on operator-local data, is installed inside a single regulated organization under a per-deployment error budget $\alpha$. The operator needs a safety certificate that holds on *this* deployment's stream, simultaneously at every wall-clock round: no pooling across deployments, no waiting for a long-run average. Existing wrappers cannot deliver this on these adaptive, online-updated streams: offline conformal-risk methods require exchangeability; online-conformal methods bound only long-run averages; non-exchangeable extensions are marginally valid; and the closest anytime wrapper, A-RCPS, controls marginal rather than selective risk. Through a (test statistic, validity guarantee, deployment rule) framework we identify one empty cell forced by the deployment requirements (e-process per threshold, selective risk, anytime-pathwise validity, max-certified-threshold rule); **Conformal Selective Acting** (CSA) fills it as a per-round wrapper maintaining a Ville-type e-process per candidate score threshold on a Bonferroni grid, evaluated against the RLVR filtration. Under predictable updates and isotonic-calibrated monotone risk we prove (i) an anytime-pathwise selective-risk bound $R_T^{\mathrm{act}} \le \alpha + O(N_T^{-1/2})$, (ii) rate-optimal certification matching $\Theta(\bar\eta^{-2} \log(1/\delta))$, and (iii) a horizon-independent release-rate gap. Across eight specialist benchmarks (480 streams), sixteen adversarial distribution-shift cells (160 streams), and five live Expert-Iteration RLVR cells with online LoRA over four base models in three architecture families (10,300 rounds), CSA is the only method among ten directly compared that satisfies both pathwise validity and non-refusing deployment on every cell. We do not propose a new LLM, training algorithm, or policy class; CSA is the deployment-side complement, orthogonal to the model itself, for operators who cannot use a frontier API.

Uncertainty quantification (UQ) for large language models (LLMs) aims to provide reliable measures of predictive confidence, yet current methods often fail to remain stable under simple, meaning-preserving perturbations. We identify an important source of instability: semantically equivalent paraphrases of the same input can induce substantial variability in predictive confidence, even for methods with formal guarantees such as conformal prediction. To address this issue, we propose a paraphrase-aware UQ framework that explicitly enforces invariance to semantic rewordings. Instead of relying on a single input, our approach constructs uncertainty scores by aggregating predictions across a set of its paraphrases, using a lightweight proxy model to produce calibrated and comparable outputs. This aggregation yields uncertainty estimates that are both more stable and more informative, while remaining compatible with conformal calibration techniques to retain coverage guarantees. Across multiple UQ benchmarks and model families, our method achieves nominal coverage with smaller and more stable prediction sets under paraphrase perturbations. Code is available at https://anonymous.4open.science/r/PA_Score-8C0D.

Uncertainty quantification is crucial in scientific machine learning, where models inform safety-critical tasks such as flood forecasting, financial risk management, and thermal control in machines. Conformal prediction provides distribution-free coverage guarantees, but in time-dependent settings common to physics and engineering, these guarantees can break down, leading to systematic undercoverage. We study this problem in the context of surrogate models for time-dependent physical systems described by partial differential equations. We prove that in a function space setting, distributions at arbitrarily close times can be mutually singular, making exact coverage guarantees impossible. We further show that in discretized settings, the total variation distance between distributions often grows exponentially with the grid resolution mandating restrictions on the spatial discretization to ensure coverage. Finally, for certain settings, we show how to use principled weighted conformal prediction to obtain finite-sample coverage guarantees over growing time horizons.

Conformal Prediction (CP) provides a model-agnostic framework for constructing finite-sample prediction sets with coverage guarantees and has become a tool for reliable decision-making in high-risk settings. Recent advances have extended Split Conformal Prediction to increasingly complex learning problems, including multilabel, high-dimensional, and functional outputs. In this work, we study CP for Distribution-to-Distribution Regression, a setting of growing interest across many application domains. We show that a naive application of Split CP yields prediction sets that, while marginally valid, are non-interpretable, e.g., lacking a well-defined volume or a tractable sampling procedure, and of limited practical value. To overcome this, we propose a new conformal framework that operates in an orthogonal basis space, producing interpretable prediction sets while preserving coverage guarantees. We further develop an adaptive variant with asymptotic conditional coverage under mild assumptions. Empirical results on synthetic and real-world datasets validate the effectiveness of the proposed approach.

While diffusion and flow-based generative models have achieved impressive performance in high-fidelity image and video synthesis, this capability comes at the cost of substantial inference overhead during iterative sampling. Cache-based acceleration alleviates this cost by reusing intermediate computations across adjacent denoising or transport steps, typically relying on lightweight proxy discrepancies to decide when cached outputs should be refreshed. However, such proxy-discrepancy rules are inherently unreliable: the proxy is only a point estimate of the inaccessible oracle discrepancy and can misalign across prompts, timesteps, and generation dynamics. This mismatch induces asymmetric failures: proxy underestimation may cause unsafe reuse of stale cached computations and degrade generation quality, while proxy overestimation leads to overly conservative refreshes and reduced acceleration. To address these issues, this paper introduces Conformal Cache, dubbed CCache, a training-free conformal calibration framework for reliable cache-based generation acceleration. Our key insight is to formulate cache reuse as a one-sided risk-control problem and adaptively calibrate a timestep-wise upper correction for the signed proxy-to-oracle gap based on split conformal prediction. CCache is plug-and-play and can be integrated with different proxy-discrepancy caching baselines without structural modifications or parameter updates to the generative model. Extensive experiments on image and video generation demonstrate that \methodname improves generation quality and cache reliability while preserving favorable speed-quality trade-offs.

When multi-agent systems (MAS) fail, identifying where the decisive error occurred is the first step for automated recovery to an earlier state. Error attribution remains a fundamental challenge due to the long interaction traces that large language model-based MAS generate. This paper presents a framework for error attribution based on conformal prediction (CP) which provides finite-sample, distribution-free coverage guarantees. We introduce new algorithms for filtration-based CP designed for sequential data such as agent trajectories. Unlike existing CP algorithms, our approach predicts sets that are contiguous sequences to enable efficient recovery and debugging. We verify our theoretical guarantees on a variety of agents and datasets, show that errors can be precisely isolated, then use prediction sets to rollback MAS to correct their own errors. Our overall approach is model-agnostic, and offers a principled uncertainty layer for MAS error attribution.

Deep-learning protein structure predictors achieve near-experimental accuracy on individual folds, yet their default inference samples concentrate around a single dominant conformation. We introduce ConforFlux, an inference-time procedure for Boltz-2 that couples $M$ structure-prediction trajectories through a pairwise C$\alpha$-RMSD repulsion gradient on the trunk's single and pair embeddings. Because the trunk conditions every block of the diffusion module, this update propagates to every subsequent denoising step. On four conformational-change categories, ConforFlux improves the per-state success rate over Default Boltz-2 by 3–17 percentage points while preserving Default-comparable physical quality. On twelve transporter pairs with at least one alternate-state reference released after the Boltz-2 cutoff, the $2$ Å success rate rises from $4/12$ to $9/12$. On the human dopamine transporter, ConforFlux additionally reaches the post-cutoff inward state, which $500$ Default samples never attain.

Retrieval-Augmented Generation (RAG) improves the factual accuracy of large language models (LLMs) by grounding responses in external evidence. However, when retrieved context conflicts with models' internal parametric knowledge, LLMs may still generate answers that contradict the provided evidence, posing a key challenge to contextual faithfulness and the reliability of RAG systems. Motivated by recent mechanistic findings on the distinct propagation and progressive accumulation of parametric and contextual signals in LLMs, we propose Conflict-Suppressed RAG (CSRAG), a simple, training-free, decoding-time framework for resolving knowledge conflicts. CSRAG biases generation toward retrieved evidence by suppressing tokens associated with parametric knowledge while boosting tokens from the context via two complementary logits processors. Experiments on six challenging faithfulness benchmarks demonstrate that CSRAG consistently achieves state-of-the-art or near state-of-the-art performance across multiple backbone LLMs, while remaining fully training-free and lightweight.

Evaluator-guided reasoning systems face a local control problem: given a current answer and evaluator evidence, should the system trust, fallback, or buy more inference? We formulate this as a compute-aware three-action controller over *trust*, *fallback*, and *expand*, where each action is scored by predicted eventual success minus explicit compute cost. The central quantity is *action-specific confidence*: the success probability induced by trusting now, falling back now, or expanding once and continuing. We show that local action selection is stable when confidence error is smaller than the compute-adjusted action gap, and that regret accumulates only along the realized expansion path. Guided by this analysis, we learn one confidence head per action, calibrate the heads on held-out data, and penalize locally uncertain actions. Across verifier-guided width expansion on MATH and AIME25 and judge-guided revision expansion on a deterministic-answer General Reasoning benchmark, calibrated control improves the utility--compute frontier relative to strong fixed and adaptive baselines. The same pattern persists under policy-induced expansion targets, same-feature budget routers, fallback removal, stronger learned controllers trained on the same features, and moderate evaluator mismatch after refitting and recalibration. When compute is free, high-budget policies can remain competitive; the gain here is compute-efficient allocation, not a uniformly stronger reasoner.

Structure-based drug design with diffusion models seeks to generate 3D molecules that bind tightly to target protein pockets, but full-step sampling is too slow for high-throughput use. Extending the recent development of training-free fast sampling methods for diffusion models (e.g., DDIM and DNDM) to high-quality 3D molecule generation is non-trivial, given that both discrete variables (atom types) and continuous variables (atom coordinates) are involved. In this paper, we propose a unified fast sampling framework that allows a shared time schedule across discrete and continuous variables for strategically accelerating the 3D ligand generation. Guided by an error-equalization principle, we combine the continuous and discrete error rates of hybrid sampling into a single step-importance density and derive a training-free coupling-aware schedule. We further propose a confidence-guided sampling strategy that integrates constraints of model prediction confidence, motion stability, and steric clash to control the acceleration based on geometric readiness. Extensive experiments demonstrate that our method achieves $18$-$20\times$ speedup compared to full-step diffusion models while preserving state-of-the-art generation quality across chemical properties, binding affinity, and chemical validity.