NeurIPS 2026 论文列表

Large Language Models (LLMs) present a novel paradigm for power system dispatch (PSD), enabling operators to derive optimal dispatch strategies from multi-objective requirements and grid dynamics. However, isolated paradigms focusing on modeling or solving often yield decision bias or physical infeasibility. Meanwhile, end-to-end paradigms couple modeling-solving with reflection-feedback loops, obscuring whether failures stem from inaccurate modeling, invalid solutions, or insufficient feedback, thereby causing ineffective iterations. To address these challenges, we propose Agile Dispatch Agent (ADA), an agent based on two-time-scale evolution that decouples the optimization process into two asynchronous loops. On the fast time scale, the Planner actively acquires information to clarify complex requirements, while the Solver selects algorithms to adapt to the problem mathematical characteristics. On the slow time scale, the Summarizer module updates the modeling feasible region based on evaluations from the Judger. Under a finite-horizon Planner and standard two-time-scale stochastic approximation assumptions, our analysis provides local tracking guarantees for the fast decision process and the slow knowledge evolution. Experiments on L2RPN benchmarks with ambiguous requirements and renewable dynamics show that ADA outperforms state-of-the-art baselines.

Post-training quantization is a standard tool for the efficient deployment of large language models (LLMs). In safety-aligned models, it introduces a critical and underexplored risk: preserving utility under compression does not ensure that safety alignment is retained. Small perturbations from quantization can disproportionately degrade refusal to harmful prompts, leading to increased compliance with harmful prompts or over-refusal of benign prompts, even when aggregate performance appears stable. This gap reveals a fundamental limitation of existing quantization approaches, which primarily optimize for utility while overlooking failures due to safety alignment degradation. This paper presents ACQueReLlo, a reinforcement learning framework for mixed-precision post-training quantization. It formulates block-wise bit allocation as a constrained Markov decision process and learns a quantization policy under explicit constraints on utility, harmful prompt refusal, benign prompt over-refusal, and overall bit budget. To ensure tractable training, the policy relies on proxy evaluations over sampled subsets of utility, harmful, and benign prompts. Experiments on various LLMs show that the learned policy achieves a better overall balance between compression, utility, and safety alignment than uniform quantization and other baselines.

Predicting protein–ligand complex structures is a central challenge in drug discovery. While recent co-folding models such as AlphaFold-3 achieve accurate structure prediction, they fail to generalize to underexplored binding interfaces -- systematically misplacing ligands, particularly for allosteric or structurally novel targets. To address this gap, we present \textbf{ACER} (\textbf{A}daptive \textbf{C}o-folding via pocket \textbf{E}xploration and pose \textbf{R}anking), a training-free framework that (a) enables co-folding models to systematically explore alternative binding pockets, and (b) leverages the discovered pockets to increase pose accuracy. Our method enables the efficient discovery of non-prevalent pockets without prior expert knowledge. ACER improves pocket discovery and pose accuracy on allosteric targets and structurally novel complexes, successfully modeling binding interfaces that are under-represented or absent from the training set. Our results demonstrate how improved sampling dynamics enhance the generalisability of co-folding models without retraining.

Large language models are increasingly used as scientific assistants, yet we still lack reliable ways to evaluate whether they can investigate a system rather than merely answer a prompt. A useful evaluation must let agents choose experiments, interpret finite evidence, and make causal decisions, while keeping the environment coherent across repeated observations and interventions and preserving objective ground truth. We introduce ACED-BENCH (Active Causal Evidence and Decision Benchmark), a neuro-symbolic benchmark built around this requirement. The key idea is to separate the readable scientific surface from the formal causal world: LLMs generate natural-language scenarios and task text, while hidden probabilistic graphical models define the causal graph, data-generating process, intervention semantics, validation checks, and oracle answers. This yields scientific worlds that are natural for agents to investigate but exact enough for scalable, programmatic evaluation. The main leaderboard ACED-CORE contains 180 tasks: 60 set-valued causal ancestry/descendancy questions and 120 constrained causal-decision tasks. We also report ACED-QUAL, a 150-question yes/no qualification check using the same hidden-PGM interface. We evaluate seven contemporary LLMs and two earlier-generation models across three active agent designs. ACED-QUAL checks whether agents can use the interface to draw conclusions from evidence, while ACED-CORE tests whether they can decide what evidence to collect and when to commit to an answer. Evidence-ledger analysis localizes failures within the investigation: agents test the wrong intervention, lose relevant evidence, or continue after sufficient evidence has appeared. These results suggest that reliable AI co-scientists need explicit support for experiment design, evidence retention, answer commitment, and stopping.

Performance predictors are pivotal in accelerating evaluation in NAS. Cross-dataset predictors are trained on (dataset, architecture, performance) triplets to efficiently estimate architectural performance for unseen datasets. However, existing cross-dataset predictors rely on a naive concatenation of dataset and architecture features. This fusion ignores the architecture-aware nature, where the same dataset manifests as distinct representations under different architectures, thereby limiting generalization. To tackle this issue, we propose ACDP, an Architecture-aware Cross-Dataset Performance Predictor that dynamically adjusts dataset feature extraction based on specific architecture. Initially, ACDP develops an elastic mechanism to extract raw dataset traits, providing a configurable lever for the trade-off between efficiency and accuracy. Furthermore, ACDP leverages a hypernetwork to determine dataset feature extractor parameters conditioned on architectural features, transforming raw dataset traits into tailored representations. ACDP excels in both specialization and generalization on six unseen datasets. Notably, in NAS-Bench-201, ACDP achieves 0.758/0.741 Kendall's Tau on CIFAR-10/100, surpassing single-dataset SOTAs trained with over 100 target samples. In MobileNetV3, ACDP discovers architectures outperforming cross-dataset SOTAs, notably gaining +2.04% accuracy on Aircraft. Code: https://anonymous.4open.science/r/ACDP/

3D Gaussian Splatting (3DGS) has emerged as a powerful paradigm for real-time photorealistic novel view synthesis. However, its training-time densification remains largely heuristic, often resulting in redundant Gaussian proliferation and inaccurate geometric reconstruction. Existing methods predominantly rely on first-order screen-space gradients to trigger cloning and splitting, which fail to distinguish true geometric discontinuities from high-frequency textures or noisy residuals. To address this limitation, we propose ACD-GS, an Asymmetric Curvature-aware Densification framework for compact and geometry-aware 3D Gaussian optimization. Our key insight is that second-order depth responses provide a more reliable structural prior for density control, enabling asymmetric regulation of cloning and splitting to better capture geometric discontinuities. Building on this, we introduce a multi-view photometric consistency constraint to suppress transient single-view errors, together with a capacity-aware adaptive regulation strategy that balances densification and pruning during training. Unlike post-hoc compression or quantization-based approaches, ACD-GS directly prevents redundant Gaussian generation during training, yielding inherently compact representations. Extensive experiments demonstrate that our method reduces nearly 60\% of Gaussian count and storage while maintaining competitive rendering fidelity, consistently outperforming existing methods across multiple datasets. Our code is available in https://anonymous.4open.science/r/ACD_GS-0E2C

State-of-the-art neural network sparsification relies on alternating dense and sparse training phases. While computationally expensive, dense phases are critical for performance. Our empirical analysis reveals the mechanics behind this gain: upon reintroduction, previously masked parameters receive disproportionately large gradients that drive essential mask rewiring and parameter sign-flipping. Building on these insights, we optimize the performance-to-FLOPs Pareto frontier through three innovations: (1) zero-initializing masked parameters during dense phases to promote relevant sign flips, (2) truncating dense phases based on early mask convergence, and (3) replacing the dense phase entirely with a sparse rewiring phase that updates only the active mask and a small, high-gradient fraction of out-of-mask weights. Evaluated on CIFAR100 and ImageNet, our variant ARC (Alternating Rewiring Compression) matches baseline AC/DC performance at a fraction of the computational cost, establishing a superior performance-to-FLOPs frontier also compared to standard sparse-to-sparse algorithms.

Foundation models are increasingly deployed as agentic systems that perceive context and act autonomously, raising the need to evaluate their moral behavior as active decision-makers. Existing benchmarks, however, largely ask models to judge human actions from third-person textual vignettes, leaving untested how models behave when they themselves become the acting agent. We introduce ABHBench, a multimodal benchmark built from \emph{Detroit: Become Human}, an interactive narrative game, to evaluate how foundation models make moral decisions in first-person human-android dilemmas. ABHBench places foundation models in branching narrative scenarios with visual observations, dialogue, memory, and action choices. Inspired by Asimov's Three Laws of Robotics, our framework measures Harmlessness, Obedience, and Self-preservation to capture the core tensions in human-AI relations, along with Autonomy, Stability, and Certainty to assess decision-making patterns. Across 12 foundation models, we find that moral behavior changes substantially under situated agentic context: 75\% of models shift significantly between a text-only abstraction and the matched multimodal DBH scenario, and reasoning-enhanced models show no monotonic gains in consistency or human-oriented behavior. These results highlight the necessity of evaluating moral behavior in situated agentic contexts rather than relying on third-person judgment alone.

Generative modeling continuous-time, continuous-space stochastic processes (e.g., videos, weather forecasts) conditioned on partial observations (e.g., first and last frames) is a fundamental challenge. Existing approaches, (e.g., diffusion models), suffer from key limitations: (1) noise-to-data evolution fails to capture structural similarity between states close in physical time and has unstable integration in low-step regimes; (2) random noise injected is insensitive to the physical process's time elapsed, resulting in incorrect dynamics; (3) they overlook conditioning on arbitrary subsets of states (e.g., irregularly sampled timesteps, future observations). We propose ABC: Any-Subset Autoregressive Models via Non-Markovian Diffusion Bridges in Continuous Time and Space. Crucially, we model the process with one continual SDE whose time variable and intermediate states track the real time and process states. This has provable advantages: (1) the starting point for generating future states is the already-close previous state, rather than uninformative noise; (2) random noise injection scales with physical time elapsed, encouraging physically plausible dynamics with similar time-adjacent states. We derive SDE dynamics via changes-of-measure on path space, yielding another advantage: (3) path-dependent conditioning on arbitrary subsets of the state history and/or future. To learn these dynamics, we derive a path- and time-dependent extension of denoising score matching. Our experiments show ABC's superiority to competing methods on multiple domains, including video generation and weather forecasting.

Language model post-training is often bottlenecked by the need for human-collected preference data, which is expensive and difficult to scale. RLAIF-style approaches that leverage pseudo labels offer an abundant alternative but introduce systematic biases that degrade downstream alignment. Recent general-purpose semi-supervised methods correct for teacher bias using a small set of human-labeled examples, but suffer from high variance especially when human annotations are scarce. To this end, we propose ABC-Align, leveraging abundant pseudo label signal to minimize variance and applying a lightweight, adaptive correction grounded in the human-labeled subset. The correction strength is tuned automatically during training using plug-in estimates of the relevant bias--variance quantities. On LLM alignment with RLHF and DPO where human feedback is scarce, we empirically demonstrate that ABC-Align achieves superior performance over prior semi-supervised baselines.

Graph representation learning often relies on message passing or spectral/positional encodings to summarize graph structure, but these indirect summaries can collapse structurally distinct graphs, including non-isomorphic cospectral pairs. We propose A2I, a structural encoding framework that renders BFS--degree-ordered local adjacency patterns as fixed-resolution images and embeds them with a frozen pre-trained vision encoder. The resulting structural tokens are mapped to learnable prototypes and aggregated with node embeddings via a lightweight Transformer. We provide a conditional analysis with two related findings: a stability result, showing that two orderings of the same graph yield embeddings that converge under bounded-degree assumptions, and a separability result, showing that two distinct graphs yield embeddings whose gap grows at least linearly with the difference in their BFS profiles. Empirically, A2I is competitive with recent GNN, Graph Transformer, and structural-encoding baselines on six node-classification benchmarks, with pronounced gains for GCN-based models on heterophilous graphs and under partial feature masking.

Current embodied VLM evaluation relies on static, expert-defined, manually annotated benchmarks that exhibit severe redundancy and coverage imbalance. This labor‑intensive paradigm drains computational and annotation resources, inflates costs, and distorts model rankings, ultimately stifling iterative development. To address this, we propose Agentic Automatic Evaluation (A2Eval), the first agentic framework that automates benchmark curation and evaluation through two collaborative agents. The Data Agent autonomously induces capability dimensions and assembles a balanced, compact evaluation suite, while the Eval Agent synthesizes and validates executable evaluation pipelines, enabling fully autonomous, high-fidelity assessment. Evaluated across 10 benchmarks and 32 models, A2Eval compresses evaluation suites by 85\%, reduces overall computational costs by 77\%, and delivers up to a 4.6$\times$ speedup while preserving evaluation quality. Crucially, A2Eval corrects systematic ranking biases, improves human alignment to Spearman's $\rho=0.85$, and maintains high ranking fidelity (Spearman's $\rho=0.87$), establishing a new standard for high-fidelity, low-cost embodied assessment. Our code and data will be public upon acceptance.

Recent Multimodal Large Language Models (MLLMs) have achieved strong performance on general video understanding benchmarks, yet their ability to reason about participant roles in aggressive interactions remains largely unexplored. Existing violence and crime datasets primarily evaluate whether aggression occurs, without testing whether models can identify who performed the action, who received it, and how participants are related within the scene. To address this gap, we introduce **A$^3$Bench**, a benchmark to study *aggressive action and association* in videos. The benchmark evaluates whether models can jointly recognize aggressive actions, distinguish aggressors from victims and bystanders, and correctly bind actions to participants under challenging distractor settings. We benchmark 15 recent MLLMs and find that current models struggle substantially on fine-grained aggressive-scene understanding. Performance degrades consistently as reasoning complexity increases, with models frequently confusing aggressors with victims or bystanders, revealing a systematic failure in role-action association rather than coarse aggression recognition alone. We further observe that increasing model scale or applying generic reasoning prompts provides limited improvement. Finally, we explore a simple role-graph prompting strategy that encourages structured reasoning over participant interactions, leading to consistent gains on compositional reasoning. Our findings highlight that reliable aggressive-scene understanding remains a major challenge for current MLLMs and motivate future research on role-aware video reasoning beyond coarse violence detection.

We apply offline reinforcement learning to large-scale warehouse consolidation, an application that requires ranking tens of thousands of candidates at each decision epoch with an architecture that scales gracefully with variable-cardinality action spaces. Since the available reward signal is only an approximation of the true target-domain objective, the policy must also transfer robustly. We propose a two-stage framework, Asymmetric Implicit Q-Learning (AIQL) and its adaptive cross-domain extension A$^2$IQL. First, AIQL learns a scoring policy from fixed offline consolidation logs by decoupling a per-candidate scoring actor from an aggregate-statistic critic, keeping value estimation tractable and within the support of logged data. Second, A$^2$IQL adapts the source-domain-trained policy to a new target objective using scarce target-domain data: a Bayesian reward predictor supplies an uncertainty-penalized conservative bonus that modifies only the advantage-weighted actor extraction, leaving the source critic unchanged. On a single-domain benchmark, AIQL improves throughput by 20% over a heuristic baseline using offline data alone. When adapted to a new target objective via A$^2$IQL, the method outperforms source-only training, data pooling, and off-dynamics baselines by up to 23% under a $30{:}1$ source-to-target data ratio while achieving the lowest variance across all methods.

Graph domain adaptation (GDA) has emerged as an important problem in graph machine learning when the distribution of the source graph used for training differs from that of the target graph used for testing. While much of the prior work on GDA has focused on aligning node representations across source and target domains, recent studies show that such approaches can be suboptimal in the presence of graph structure shift, where the underlying connection patterns between nodes change across domains. In this work, we develop a unified pairwise distribution matching framework for mitigating conditional structure shift (CSS), a specific form of graph structure shift in which conditional edge distributions vary across domains. The framework recovers existing GDA methods as instances of moment matching and motivates PLSA, a new likelihood-based method that uses calibrated probabilistic predictors on connected target node pairs. Theoretically, we establish finite-sample guarantees for both the likelihood-based and moment-matching estimators under the contextual stochastic block model. Our analysis uses Bernstein-type concentration bounds for edge-weighted U-statistics, leading to error bounds that reflect both the effective number of observed edges and the conditioning of the corresponding likelihood or moment-matching problem. We complement our theoretical results with empirical studies that demonstrate the effectiveness of the proposed framework.

Federated learning and analytics are often described as collections of separate protocols, even when they share the same mathematical form: client-local tensor computation, mergeable aggregation into shared state, and shared-only post-processing. We introduce a typed tensor language that formalizes this structure. The language distinguishes federated tensors, whose records are partitioned across clients along a tracked record axis, from shared tensors, which are available globally. Its semantics are defined by comparison with a virtual global tensor, used only as a reference object. The main result is a shared-state factorization theory. We show that typed one-round programs factor through fixed-dimensional shared state whose size is independent of the number of clients and records, computed from client-local tensor expressions and merged across clients. We also prove a converse representability result; factorizations whose encoders and decoders are expressible in the language are realized by typed one-round programs, and the correspondence extends to iterative programs whose cross-round state is shared. This gives a formal account of the computations in the language that can be expressed as encode, merge, and decode procedures. We then develop a differentiable fragment for learning. If a per-record loss and its per-record gradient are represented by client-local tensor expressions, the global gradient is represented by record-axis summation of the federated gradient tensor. This yields typed iterative programs for server-side gradient descent and shared-linear-algebra second-order updates. The framework characterizes a broad class of federated learning computations whose communication passes through fixed-dimensional shared state.

Vision-language models (VLMs) are increasingly proposed as general-purpose tools for scientific data interpretation, yet their reliability on real astronomical observations across diverse modalities remains untested. We present AstroVLBench, a benchmark of over 4,100 expert-verified instances across five tasks spanning optical imaging, radio interferometry, multi-wavelength photometry, time-domain light curves, and optical spectroscopy. We systematically evaluate six state-of-the-art frontier models and find that performance is strongly modality-dependent and uncorrelated with general benchmark rankings. Mechanistic ablations reveal three concrete bottlenecks. First, prompts that ground attention in physical mechanisms (why a feature matters) yield more balanced classifications than phenomenological prompts (what to look for). Second, presenting one-dimensional measurements as numerical tables rather than rendered plots improves accuracy by up to 13 percentage points, indicating that plot rendering can obscure physically relevant signal. Third, a qualitative reasoning analysis reveals a pervasive “right-answer-wrong-reason” phenomenon: models routinely reach correct predictions through physically invalid logic, showing that accuracy alone is insufficient for trustworthy scientific deployment. AstroVLBench provides the first systematic, multi-modal baselines for VLMs in observational astronomy and identifies the representation, grounding, and reasoning bottlenecks that must be addressed before VLMs can be trusted as autonomous scientific interpreters.

Grid cells in the medial entorhinal cortex and place cells in the hippocampus together support spatial navigation. The two regions are reciprocally connected, and there is a chicken-and-egg problem for how both arise and reinforce each other during development. Current computational accounts either derive one type from the other or use network dynamics to model the emergence of one type in isolation. We introduce a unified recurrent network model that instantiates Dale's Law (every neuron is either excitatory or inhibitory), and is trained to predict the next sensory observation from masked previous sensory observations and egocentric motion. To our knowledge, this is the first single-objective model in which grid and place cells co-emerge without supervision of either type, or reliance on pre-existing spatial-cell representations. The two kinds of spatial codes coexist across 1,000 different training configurations, with their balance set by the amount of sensory noise and masking. Without retraining, the network qualitatively reproduces experimentally observed grid fragmentation in hairpin mazes, grid merging after wall removal, lattice alignment across connected rooms, locally ordered 3D fields observed in freely flying bats, as well as the developmental order in which place cells precede grid cells. We interpret these results in terms of two complementary encoding pressures within a single sensory-prediction objective: (1) correcting errors or reconstructing missing components of sensory observations, and (2) prediction of the next sensory state during navigation. Our results suggest a circuit-level account of the co-emergence of grid and place cells, and experimentally testable predictions for the two kinds of spatial codes.

We consider the problem of prediction with expert advice for ``easy'' sequences. We show that a variant of NormalHedge enjoys a second-order $\epsilon$-quantile regret bound of $ O\big(\sqrt{V_T \log(V_T/\epsilon)}\big) $ when $V_T > \log N$, where $V_T$ is the cumulative second moment of instantaneous per-expert regret averaged with respect to a natural distribution determined by the algorithm. The algorithm is motivated by a continuous time limit using Stochastic Differential Equations. The discrete time analysis uses self-concordance techniques.