Text-attributed graphs (TAGs) are widely used in many real-world domains, and learning on TAGs requires jointly modeling text semantics and graph structure. A standard approach for modeling TAGs is to combine a language model (LM) and a graph neural network (GNN), but joint training is computationally expensive and difficult to scale. Dataset distillation is a promising way to reduce training costs, but existing methods are not well suited to TAGs because they are typically designed for a single modality or still require repeatedly training expensive LM-GNN models on the full dataset during distillation. To address this, we propose TaLK, an effective dataset distillation method for TAGs that couples an LM with a graph-aware neural tangent kernel. This design enables efficient dataset distillation, avoiding repeated joint training on the full dataset while reflecting both textual and structural information for effective TAG learning. Experiments on multiple TAG benchmarks show that TaLK consistently outperforms existing baselines and achieves up to 97% of full-dataset performance with only 1% synthetic data.
Yeongho Kim, Yeonje Choi, Kijung Shin· 0 citations
Real-world decision-making often requires optimizing multiple competing objectives simultaneously. In reinforcement learning (RL), this is typically addressed by combining reward signals into a single scalar objective via a scalarization function, which can be fragile: small changes in the weights can induce drastically different policies. Multi-objective reinforcement learning (MORL) instead produces sets of policies that explicitly represent trade-offs between objectives. However, these policies are typically presented to the decision maker only through their value vectors, which can obscure substantial behavioral variation: policies that induce distinct trajectories may appear indistinguishable when evaluated solely by expected returns. We propose an exploratory diagnostic workflow that automatically highlights behavioral variation along the Pareto front that objective values alone do not reveal, providing both quantitative and visual tools to support policy inspection. We validate our approach on simple grid examples and scale it to continuous control benchmarks, demonstrating that it remains effective as problem complexity increases.
Antonio Mone, Zuzanna Osika, Florian Felten et al.· 0 citations
We introduce MM++ (Multilayer Mahalanobis++), a strictly post-hoc, and scale-invariant framework for Out-of-Distribution (OOD) detection. To address the trade-off between scale invariance and hierarchical expressivity, MM++ constructs a principled joint feature space. It first identifies discriminative intermediate layers by measuring entropy density drops, which mark the boundaries of sharp semantic compression. By fusing these selected layers with the terminal representation, the framework captures latent cross-layer correlations while mitigating early-layer noise. Crucially, a Ledoit-Wolf regularized tied covariance matrix stabilizes this unified space, enabling reliable distance estimation. Requiring no auxiliary OOD data, classifier fine-tuning, or architectural modifications, MM++ delivers robust performance across distinct architectures for both near- and far-OOD detection.
Rahim Hossain, Md Tawheedul Islam Bhuian, Md Farhan Shadiq et al.· 0 citations
High-fidelity computational fluid dynamics (CFD) is crucial to vehicle aerodynamic analysis, but its cost still constrains early-stage design exploration. Machine-learning-based surface-field prediction offers a faster alternative if the model can efficiently capture both global flow context and local geometric detail. This work proposes a machine-learning-based method, named the geometry-aware triplane field network (GTF-Net), for vehicle aerodynamic pressure and wall shear stress prediction. GTF-Net constructs triplane features directly from sampled surface points through a shared multilayer perceptron (MLP) and smooth bilinear rasterization. The planes are then processed by a dual-stream backbone that combines adaptive Fourier neural operator (AFNO) spectral mixing with convolutional neural network (CNN) refinement, so long-range aerodynamic coupling and local geometry-induced variations are modeled in the same representation. At query stage, sampled triplane features are combined with vehicle-aligned directional coordinates, normal-projection features, and a voxel-based curvature proxy. GTF-Net is compared with Transolver, geometry-informed neural operator (GINO), and TripNet, a triplane-based surrogate model. GTF-Net improves the relative L2 error from the strongest baseline value of 0.157 to 0.145 for pressure prediction and from 0.237 to 0.226 for wall shear stress prediction. Ablation results show that AFNO mixing, local CNN refinement, and query-side geometric encoding each contribute to accuracy, supporting the proposed mechanism of combining structured triplane representation with explicit aerodynamic geometry cues.
Kangkang Qi, Huiyu Yang, Keqi Ding et al.· 0 citations
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We find the asymptotic ratio between the storage capacities when enforcing real pre-activations in a complex hypothesis class as opposed to complex ones in the same class. We use weights drawn from the complex Gaussian, which converge asymptotically in norm to the square root of dimension almost surely. Our methods depend on Gardner volume-type comparisons at critical capacity. Our proof relies on an application of the Harish-Chandra-Itzykson-Zuber (HCIZ) formula, nonstandard in literature. With the HCIZ formula, we may obtain a more robust approximation for the final asymptotic ratio. This strategy is applicable to our work specifically since we integrate over the unitary and orthogonal compact manifolds, facilitated via the Weyl integration formula and the Haar measure.
Zeroth-order (ZO) optimization removes backpropagation, but conventional implementations still create candidate states by mutating model weights and materialize updates through the full parameter state. We introduce Inference-Native ZO, which exposes ZO's query semantics and lowers candidate-state evaluation and mutable learning state to abstractions an inference runtime can execute directly.
We formulate ZO as programmable gradient acquisition through candidate-state queries. Direction construction, candidate selection, observation, estimation, and update semantics form a query process whose model-facing primitive is candidate evaluation. We formalize the logical queries required by that process as a ProbePlan, leaving physical state realization and scheduling to the backend. Factorized side states, persistent-subspace reuse, lazy updates, and optional LoRA banks reduce state-management cost. The same formulation covers token-scoring/prefill queries and autoregressive generation while inheriting adapter dispatch, quantization, batching, parallelism, and scheduling from the runtime. A multivariate central-limit argument connects factorized perturbations to dense Gaussian ZO as rank grows.
On OPT-13B, required inference queries account for 98.2% of an inference-native step at batch 64; in repeated batch-16 measurements, the complete step is 1.019x a matched-query control. State-transition DRAM traffic falls from 146.7 GB under dense mutation to 26 MB with persistent banked state. Packed PyTorch matches vLLM within 2.1% across the tested regimes, attributing the ragged-batch gain to padding elimination and variable-length packing. Foreground inference and ZO probes also execute in the same physical Qwen3-8B batches with zero observed output or objective deviation.
In classification tasks, models may rely on confounding variables to achieve strong in-distribution performance, capturing spurious features that fail under distribution shift. This shortcut behavior leads to substantial degradation in out-of-distribution settings. Task arithmetic offers a potential solution by removing unwanted signals via subtraction of secondary model updates, but it typically requires full fine-tuning, which is computationally expensive. Prompt tuning provides a parameter-efficient alternative by adapting models through a small set of trainable virtual tokens. Task arithmetic on the resulting prompts presents an appealing alternative to operations on entire models, but the extent to which this approach can limit reliance on spurious features remains to be established. In this work, we study whether composing soft prompts through task arithmetic improves robustness to confounding shifts. We propose Hybrid Prompt Arithmetic (HyPA), which combines task prompts with linearized confounder prompts to counteract spurious correlations. Across multiple benchmarks, HyPA consistently improves the robustness-performance trade-off relative to prompt-arithmetic baselines under distribution shift. We further analyze how HyPA affects hidden representations and find evidence consistent with it mitigating confounding either by reducing the influence of confounder signals on predictions or by suppressing them in the representation. These results establish HyPA as a parameter-efficient and promising approach for improving robustness under confounding shifts in the evaluated setting.
Zhecheng Sheng, Yongsen Tan, Xiruo Ding et al.· 0 citations
Tree ensembles provide strong classification performance but usually behave as black-box models. Post-hoc interpretability techniques such as RuleCOSI+ extract a small ruleset that approximates the ensemble, but this simplification can leave the probabilities attached to the extracted rules unreliable. In particular, RuleCOSI+ assigns empirical class probabilities to the extracted rules and repeatedly uses those rule statistics during its greedy combination and simplification procedure. We present RCProb, a probabilistic extension that uses smoothed atomic class-conditional evidence for the expensive search stages and a support-adaptive mixture with an ensemble-informed m-estimate for the final rule probabilities. The method is evaluated on 18 binary and 5 multiclass datasets using random forest (RF) and gradient boosting machine (GBM) ensembles. Relative to RuleCOSI+, the median paired log-loss reduction is 71.9\% for RF and 62.5\% for GBM, with both differences remaining significant after Holm correction. The number of rules decreases by 38.7\% for RF and 38.5\% for GBM, while the primary tests do not detect a macro-F1 difference. Confidence-ECE also decreases for both ensembles, with statistical support for RF after correction. A separate controlled experiment with dedicated calibration data shows that native RCProb probabilities are competitive with RuleCOSI+ followed by temperature scaling, although additional post-hoc calibration can still improve RCProb. The results show that probability estimation is an important part of rule extraction and not only a post-processing step.
Long-context large language models are limited not only by attention cost but also by out-of-memory (OOM) failures. A selected attention call may not fit in available device memory even when the kernel is optimized. Exact and approximate attention methods reduce memory use, but every fixed implementation still has a device-specific capacity boundary. We introduce Stream-CQSA, an attention-level OOM recovery framework based on CQS decomposition, derived from the theory of cyclic quorum sets (CQS). Stream-CQSA recursively partitions an infeasible attention call into independent subsequence tasks, executes each with a compatible inner kernel, and recomposes the local statistics to recover the full attention output. This recovery is exact relative to the wrapped attention kernel, whether that kernel is exact or approximate. Compared with FlashAttention-2, the major baseline, our native Stream-CQSA kernel improves 16-bit forward-output error relative to a dense float64 reference and matches 16-bit backward-gradient error where FlashAttention-2 fits in the GPU memory. At the longest feasible baseline length, it costs $1.5$--$1.9\times$ the forward runtime and $2.1$--$2.4\times$ the forward--backward runtime. Beyond that sequence length boundary, our method continues to return an output while FlashAttention-2 OOMs. Stream-CQSA is therefore not a faster attention method. Instead, it converts memory-capacity failure into a recoverable execution path by trading extra compute, host-device transfer, and recomposition for completion.
World models have been emerging as critical components for assessing the consequences of actions generated by interactive agents in online planning and offline evaluation. In text-based environments, world models are typically evaluated and trained with single-step metrics such as Exact Match, aiming to improve the similarity between predicted and real-world states, but such metrics have been shown to be insufficient for capturing actual agent behavior. To address this issue, we introduce a new behavior-aligned training paradigm aimed at improving the functional consistency between the world model and the real environment. This paradigm focuses on optimizing a tractable step-level metric named Behavior Consistency Reward (BehR), which measures how much the likelihood of a logged next action changes between the real state and the world-model-predicted state under a frozen Reference Agent. Experiments on WebShop and TextWorld show that BehR-based training improves long-term alignment in several settings, with the clearest gains in WebShop and less movement in near-ceiling regimes, while preserving or improving single-step prediction quality in three of four settings. World models trained with BehR also achieve lower false positives in offline surrogate evaluation and show modest but encouraging gains in inference-time lookahead planning.
Youling Huang, Guanqiao Chen, Junchi Yao et al.· 0 citations
Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intelligence. However, conventional expert-dependent spectral interpretation encounters substantial hurdles, including susceptibility to human bias and error, dependence on limited specialized expertise, and variability across interpreters. To address these challenges, we propose SpecXMaster, an intelligent framework leveraging Agentic Reinforcement Learning (RL) for NMR molecular spectral interpretation. SpecXMaster enables automated extraction of multiplicity information from both 1H and 13C spectra directly from raw FID (free induction decay) data. This end-to-end pipeline enables fully automated interpretation of NMR spectra into chemical structures. It demonstrates superior performance across multiple public NMR interpretation benchmarks and has been refined through iterative evaluations by professional chemical spectroscopists. We believe that SpecXMaster, as a novel methodological paradigm for spectral interpretation, will have a profound impact on the organic chemistry community.
Yutang Ge, Yaning Cui, Hanzheng Li et al.· 0 citations
Predicting the next mobile app a user will launch is essential for proactive mobile services. Yet accurate prediction remains challenging in real-world settings, where user intent can shift rapidly within short sessions and user-specific historical profiles are often sparse or unavailable, especially under cold-start conditions. Existing approaches mainly model app usage as sequential behavior or local session transitions, limiting their ability to capture higher-order structural dependencies and evolving session intent. To address this issue, we propose MISApp, a profile-free framework for next app prediction based on multi-hop session graph learning. MISApp constructs multi-hop session graphs to capture transition dependencies at different structural ranges, learns session representations through lightweight graph propagation, incorporates temporal context and similarity-based spatial categorization to characterize session conditions, and captures intent evolution from recent interactions. Experiments on two real-world app usage datasets show that MISApp consistently outperforms competitive baselines under both standard and cold-start settings, while maintaining a favorable balance between predictive accuracy and practical efficiency. Further analyses show that multi-hop relations capture higher-hop-specific predictive signals beyond direct 1-Hop adjacency, and that the learned hop-level attention weights align well with structural relevance, providing both empirical and interpretable evidence for the effectiveness of the proposed multi-hop modeling strategy.
Yunchi Yang, Longlong Li, Jianliang Wu et al.· 0 citations
A weeklong summer workshop brought higher education faculty to campus to explore how AI and machine learning materials can be adapted for their classrooms.
A new machine-learning framework aims to improve the success rate of computational protein design while moving away from results that reproduce sequences found in nature.
MIT News · Artificial Intelligence· news.mit.eduAug 24, 2026
