Papers

Accurately predicting crystal properties is critical for accelerating materials discovery, but it is often limited by scarce labeled data and costly theoretical calculations. To alleviate this, we propose UNATE (Unsupervised Atomic Embedding), a framework that leverages structural information extracted from unlabeled crystal structures. UNATE integrates an unsupervised denoising autoencoder with self-supervised contrastive learning to learn robust atomic representations, which are then used as input features for downstream property prediction. Experimental results show that replacing raw atomic numbers with UNATE-pretrained node embeddings yields a 2.7% improvement over the full-data baseline. Notably, the benefits become more pronounced in scenarios with limited labeled data, reaching improvements of up to 10% when only 25% of the labeled data is used.

Large Language Models (LLMs) have achieved remarkable advancements in reasoning capabilities empowered by Reinforcement Learning with Verifiable Rewards (RLVR). Nonetheless, RLVR intrinsically relies on ground-truth labels for reward computation, the acquisition of which is often prohibitively expensive in real-world scenarios. While unsupervised RLVR paradigms attempt to circumvent this by training on pseudo-labels, they are notoriously susceptible to training collapse. Moreover, different samples often exhibit varying annotation values. In this paper, we propose Reinforcement Learning with Active Verifiable Rewards (RLAVR), which actively acquires ground-truth labels for a small set of selected samples and integrates them with pseudo-labels, thereby stabilizing training dynamics and improving performance under limited annotation budgets. To identify valuable samples, we propose the Corrective Advantage Gap (CAG) metric and analyze the sample-level supervision value. Building on this, we introduce Correction-Aware Reliability Estimation for RLAVR (CARE), which translates the oracle CAG criterion into a practical pre-query acquisition policy to substantially improve training stability. Extensive experiments across diverse domains, model families, and model scales demonstrate the effectiveness and generality of our approach. Our code is available at https://github.com/Lumina04/CARE.

We study the mean-squared error of $k$-fold cross-validation as a risk estimator, with particular emphasis on how its accuracy depends on the number of folds $k$. Despite the widespread use of cross-validation, principled guidance for choosing $k$ is largely absent, mainly due to the complex dependence between fold-wise error estimates. To obtain sharp and interpretable results, we focus on the majority algorithm in binary classification, a minimal yet nontrivial empirical risk minimization procedure. We provide a fine-grained analysis of its cross-validation behavior, showing that even this simple algorithm exhibits subtle and delicate phenomena for which existing theory provides loose and even vacuous bounds. Leveraging this analysis, we introduce a minimax framework for cross-validation risk estimation and prove that no empirical risk minimization algorithm can achieve an $O(1/n)$ minimax mean-squared error when the number of folds grows with the number of samples $n$; instead, a lower bound of order $\Omega(\sqrt{k}/n)$ is unavoidable. Our results reveal fundamental limitations of cross-validation as a data-reuse strategy, clarify gaps and inaccuracies in prior theoretical work, and position the majority algorithm as a natural benchmark that any tight analysis of cross-validation should be able to explain.

This paper investigates large language model (LLM) abstention learning, specifically using ternary reward, which incentivize truthfulness in large language models. This paper extends that idea by moving from a ternary reward to a Trajectory-Informed advantage reweighting, dynamically re-weights the abstention reward during Group Relative Policy Optimization (GRPO) training. The objective of this work focuses on abstention learning instead of improving truthfulness, serving as an exploration into hallucination reduction. The novelty of this paper lies in methodological innovation, advantage re-weighting, and benchmark selection. Leveraging GRPO's multiple trajectories as a natural abstention signal, this method uses a reward signal to explore knowledge boundaries and encourage consistency. By demonstrating that trajectories can be used as a confidence indicator of the policy relative to the query, they are then used to dynamically calculate the abstention advantage. AbstentionBench is used as the evaluation benchmark, as this work aims to contribute to the field of abstention learning. All datasets on the benchmark were tested against this method and various baselines. Empirical results demonstrate that TIAR achieves state-of-the-art abstention F1 scores across five of six evaluation categories, outperforming the static ternary baseline on 17 of 31 benchmark datasets while fully preserving baseline accuracy.

A concept probe is only as reliable as the layer it is taken from. Probing at a fixed late layer, or at the peak of a separation curve, ignores a structural feature of how concepts form: the probe direction rotates substantially during assembly and does not settle until after the Concept Allocation Zone (CAZ) in which it forms. We introduce Geometric Evolution Maps (GEMs). A GEM records a concept's directional trajectory across one CAZ segment, takes the settled direction at that segment's final layer, and locates the handoff layer immediately beyond it - the first layer at which that direction can be evaluated outside the window it was estimated on. The handoff layer is derived from the segment boundary, not detected by a rotation criterion. A concept typically occupies several segments; we call that set its atlas. This rotation is substantial and consistent across architectures and concept types - a property of the representation, not an estimation artifact. The extracted direction is causal: ablating it suppresses far more separation than ablating a random direction, though no single site carries the effect alone. Probing after rotation completes is more precise than probing during it; a depth-matched control shows this advantage comes from probing at greater depth, not any privilege specific to the handoff boundary. A small number of structured exceptions are documented rather than left unaccounted for. A concept's atlas - its full set of GEMs, not any single one of them - is therefore the unit this method delivers for downstream use. GEM provides the ablation-targeting methodology used by the CAZ Validation paper in this program.

This paper examines the specialization of Small Language Models (SLMs) with up to 4 billion parameters for generating artifacts in domain-specific languages (DSL). Kubernetes manifests are chosen as the target domain. We propose the context-instrumental data distillation method: the source corpus is formed through synthetic generation and, in an extended scheme, through reverse instruction generation from real Kubernetes YAML files, with pairs included in training only upon passing external validators and matching the domain context model. Unlike classical KL-divergence knowledge distillation, the baseline implementation reduces to supervised fine-tuning on instrumentally verified examples. The experimental section presents a pilot implementation under resource-constrained conditions: the DeepSeek-V4 Flash API serves as the teacher for synthetic generation, while Qwen2.5-Coder-1.5B-Instruct is fine-tuned via LoRA on CPU. On the K8s-Distill-Pilot corpus (train_1200, validation_100, test_200), we achieved full-pass@1 = 91.5% (183/200) with a stricter prompt formulation and max_new_tokens=768. The key empirical finding is that for Kubernetes YAML, result quality in the pilot depended more on strict output format requirements than on simply increasing the number of training examples.

Large language models (LLMs) define a distribution over text, which can be viewed as a probabilistic representation of uncertainty: sampling K responses yields a belief state - responses a model deems plausible. Existing work exploits this representation for narrow tasks like either decoding or selective prediction, and often requires manual interventions, not controlling generation directly. We propose Belief-Augmented Generation (BAG): grounding LLMs in their own belief state via the prompt and letting them reason over these K samples to decide on and execute a conversational strategy: clarify, abstain, or answer. In a multi-turn ambiguous question answering (QA) setting, we find that LLMs by default rarely clarify or abstain, ignoring uncertainty about the input (aleatoric) or facts (epistemic). BAG improves QA accuracy across six models and yields strategy decisions more faithful to their belief state than prompt-only baselines. Disentangling when to clarify from when to abstain, however, remains challenging.

We develop a branched signature kernel solver for linear and nonlinear ordinary differential equations driven by a single observed trajectory of a possibly rough forcing signal–a setting common within earthquake engineering, finance, biology, and structural health monitoring, where only one forcing realization is available, and the solver must respect the underlying physical law without an ensemble of realizations. We first introduce a count-sampling construction method to turn the single observation into a hierarchical family of $N+1$ nested training paths on which the branched signature kernel can be evaluated; this allows the signature kernel machinery, originally designed for multi-realization regression problems, to operate on a single-trajectory observation. Then we build a kernel-collocation framework, which places the ansatz either on the highest-order derivative of the solution or on the solution itself. We prove a universal approximation theorem for the branched signature kernel, leveraging the Hairer–Kelly morphism to express branched signature evaluations through geometric signatures of time-extended paths. The offline solver is extended to a streaming Test/Train/Retrain protocol with optional closed-form online updates in both linear and nonlinear cases. Numerical experiments on six benchmarks show accurate, stable predictions across all regimes.

Diffusion-based multimodal large language models (dMLLMs) decode by iteratively predicting tokens at multiple masked positions in parallel. This turns each decoding step into a position-selection problem: the model must choose not only which predictions are reliable in isolation, but also which positions should be committed together as context for later decoding steps. Existing confidence-based decoding ranks masked positions independently and commits the top-K positions, largely ignoring whether the committed tokens provide complementary visual grounding. We identify a step-level limitation of this strategy in multimodal settings: high-confidence tokens selected in the same step can rely on overlapping visual grounding, introducing visual redundancy among the committed tokens and leaving less complementary visual grounding available for later decoding. To quantify this effect, we introduce the Visual Redundancy Index (VRI), which measures visual grounding overlap among tokens committed in parallel. To control this redundancy during decoding, we propose Visual-Redundancy-Controlled Decoding (VRCD), a training-free inference-time decoding method that uses token-to-image attention to prioritize visually complementary positions. Across diverse multimodal benchmarks, VRCD reduces visual redundancy and remaining-position entropy with modest runtime overhead. In longer decoding experiments, it also achieves relative accuracy gains of up to 18.8% on M^3CoT and 6.9% on MMBench over confidence-based decoding. Code is available at https://github.com/infiniteYuanyl/VRCD.

Membership inference attacks (MIAs) are popular methods for empirically assessing the leakage of sensitive information in the training data through models or statistics learned from the data. The MI vulnerability is often evaluated through a binary classifier that tries to predict whether a particular sample was in the training data. In order to evaluate the effectiveness of MIAs multiple shadow models are trained using random partitions of a larger dataset. After training the shadow models the MI vulnerability can be evaluated for all the samples for which we obtained shadow models. In order to evaluate the MI vulnerability reliably one needs a lot of shadow models which can be computationally infeasible. Therefore instead of reporting the actual sample level vulnerabilities aggregates over multiple samples are often reported in practice. We demonstrate two key weaknesses in typical MIA evaluation pipeline. First, we show that sampling the shadow datasets from a fixed superset leads to finite sample bias inflating the vulnerability estimates. Second, we show that evaluating the true positive rate (TPR) by concatenating MIA scores across multiple individuals, commonly used in the very low false positive rate (FPR) regime, is not calibrated across the per-sample FPRs. For both weaknesses we propose fixes that in the most simple approximate form do not incur any additional computation cost. We show that with additional computation one can further improve the reliability of the vulnerability estimation.

We study counterfactual distribution learning for high-dimensional outcomes whose laws may concentrate near lower-dimensional structure. Standard isotropic smoothing ignores this geometry, leading to unfavorable scaling and unstable local inference. We propose semiparametrically debiased, diffusion-guided estimators for smoothed counterfactual densities and their scores. These estimators combine causal nuisance adjustment with geometry-adaptive localization driven by a learned diffusion score, yielding second-order nuisance remainders while aligning smoothing with local outcome geometry. We derive asymptotic expansions, integrated risk bounds, and simultaneous inference for smoothed densities and Stein functionals, with extensions to ambient density and score targets under additional approximation conditions. The variance term in the risk bounds is governed by the concentration of the smoothing operator: suitable geometric conditions yield intrinsic rather than ambient scaling, while an explicit drift term quantifies the cost of estimating the geometry. CelebA-based semi-synthetic experiments show faster error decay and improved stability for geometry-adaptive one-step methods, illustrating their applicability to high-dimensional embeddings.

We study a stochastic multi-armed bandit problem where an agent is granted a free exploration budget before regret accumulates, a setting not captured by the classic regret minimization or pure exploration paradigms. The goal is to design an adaptive policy that strategically explores the bandit instance in the initial free exploration phase and minimizes the cumulative regret in the subsequent phase. We formalize this regret minimization with free exploration problem and identify an interesting regime where the free exploration budget scales logarithmically with the time horizon. To quantify the amount of regret saved with high probability as a result of the availability of the free exploration phase, we introduce a novel set of policies known as $(\alpha,\beta)$-probably saving policies. We propose a two-phase, probably saving algorithm, UFE-KLUCB-H, which consists of a principled free exploration policy, UFE, and a history-aware regret minimization policy KLUCB-H. Instance-dependent upper bounds on UFE-KLUCB-H are derived, showing that UFE-KLUCB-H accumulates strictly less regret than policies that do not have access to a free exploration phase. Complementarily, we derive instance-dependent lower bounds based on novel multi-instance perturbation arguments tailored to the free-exploration setting, demonstrating the near-optimality of UFE-KLUCB-H for two-valued bandits. Our upper and lower bounds reveal sharp phase transitions in the accumulated regret depending on the amount of available free exploration. Simulations are conducted to demonstrate that forced exploration and adaptivity in the algorithm lead to greater regret savings.

Efficiently solving Poisson equations on complex, irregular domains remains a fundamental challenge in scientific computing, as classical iterative solvers often suffer from prohibitive runtime due to ill-conditioned systems. While neural operators offer a fast alternative, they typically rely on large-scale labeled datasets or struggle with unstable training dynamics when using physics-informed residual losses. We propose NPSolver, a neural Poisson solver trained without solution labels via iterative physics supervision. Instead of relying on fully converged numerical solutions or raw PDE residuals, NPSolver utilizes a small number of preconditioned conjugate gradient (PCG) steps to refine its own predictions, providing a more stable and well-scaled training signal. Theoretical analysis confirms that this iterative supervision serves as a well-conditioned error proxy and that a stop-gradient design is essential for optimization stability. To better capture boundary-driven features under mixed boundary conditions, we further introduce the Boundary-Aware Transolver (BA-Transolver) architecture that explicitly separates interior and boundary tokenization. Extensive evaluations on 2D and 3D irregular geometries demonstrate that NPSolver outperforms both physics-informed and data-driven baselines. Furthermore, a downstream thermal control task highlights the model's capability for conducting efficient and reliable gradient-based boundary control. We will release our codes and data at https://github.com/intell-sci-comput/NPSolver.

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. Tutorial code can be found at https://github.com/sambowyer/mrmr_eval .

Multi-domain graph pre-training is a crucial step in constructing foundational graph models with cross-domain generalization capabilities. However, existing methods predominantly rely on jointly training all source domain graphs, resulting in high computational costs. Furthermore, it remains unclear whether all source domain graph data contribute equally to effective transfer. This paper empirically reveals significant data redundancy in multi-domain graph pre-training. Based on this finding, we propose the Multi-domain Graph Pre-training Framework, MDGMIX, which combines boundary-aware subgraph mixing with hierarchical discrimination. By selecting boundary nodes to construct challenging mixed-domain subgraphs, MDGMIX employs coarse-grained domain discrimination and fine-grained domain decomposition losses to decouple shared patterns from domain-specific patterns. During adaptation, MDGMIX employs a lightweight prompt weighting mechanism to transfer source domain knowledge. Extensive experiments demonstrate that MDGMIX consistently outperforms strong baselines in few-shot classification tasks while exhibiting superior time and memory efficiency. The code is available at: https://github.com/zhengziyu77/MDGMIX.

Existing closed-form methods for concept unlearning in text-to-image diffusion models typically derive editing directions from fixed text embeddings, which may not fully capture how concepts are expressed across latent states, timesteps, and layers. To capture this variation, we investigate cross-attention activations collected during denoising. In controlled probing experiments using the same anchor prompts, activation-derived bases achieve approximately five times the recall of text-derived bases on held-out prompts expressing the target concepts. Based on this finding, we propose Cross-Attention Subspace Erasure (CASE), a closed-form method that constructs layer-specific forget and retain subspaces from cross-attention activations. These subspaces define a retain-constrained linear operator incorporated directly into cross-attention weights, requiring no gradient-based fine-tuning or additional inference-time computation. Across ten concepts spanning four categories, CASE achieves the highest harmonic-mean score among evaluated baselines in all four categories, balancing suppression, retention, adversarial robustness, and generation quality. Further experiments demonstrate robustness to recovery attacks and a favorable suppression-retention trade-off when jointly unlearning up to 100 artistic styles. The benefits of activation-derived editing also extend to larger diffusion models, including SDXL and FLUX.

Message-passing neural networks (MPNNs) are a powerful framework for learning representations of graph-structured domains. However, weights in MPNNs act on features only, limiting their ability to capture structural patterns. We introduce a novel structure-aware weight sharing principle that explicitly incorporates information inherent to the graph structure. Weights are indexed directly by user-chosen graph invariants, i.e., functions preserved under node permutations, enabling systematic reuse across structurally equivalent subgraphs. We present ShareGNNs, which instantiate this principle within a simple encoder-decoder architecture, resulting in an MPNN with learnable adjacency and transformer-like connectivity. We show that their expressivity is at least as strong as the discriminative power of the chosen invariants, providing explicit control over the model complexity. Experiments on synthetic and real-world data, as well as subgraph counting tasks, demonstrate consistent improvements over standard MPNNs, competitive expressivity beyond the 1-WL test, and scalability to large datasets.

In multi-stage recommender systems, reranking optimizes overall utility by capturing intra-list contextual dependencies, yet its central challenge lies in exploring optimal sequences within an exponentially large permutation space. Recent studies have shifted towards end-to-end generative frameworks, which typically leverage list-wise rewards or preference alignment to guide generator training. However, these methods still face two critical issues. First is the heuristic label bias. Existing methods often construct training targets based on simple rules, such as promoting clicked items to the top, while ignoring causal dependencies within the list context. Second is the credit assignment problem. Sparse list-level posterior rewards fail to directly guide intermediate steps in sequence generation, leading to ambiguous optimization directions. To address these issues, we propose DeGRe (Dense-supervised Generative Reranking), a generative reranking framework that bridges the gap between offline exploration and online efficiency through dense supervision. The core of DeGRe lies in its offline-online decoupled design. During the offline phase, we introduce a Lookahead Evaluator based on cumulative regression, which leverages beam search to actively mine high-value lookahead sequences in the unexposed space. During training, we transform the step-wise value estimations from the evaluator into dense supervision signals and distill them into a lightweight Online Generator. This mechanism enables the generator to internalize lookahead planning capabilities, requiring only a single efficient greedy decoding pass during online inference to approximate the global optimum. Experiments demonstrate that DeGRe outperforms baseline models on public benchmarks and industrial datasets. We have successfully deployed DeGRe on Taobao Flash Shopping, significantly improving online recommendations.

Offline goal-conditioned reinforcement learning (GCRL) provides a practical framework for obtaining goal-reaching policies from fixed datasets. However, learning a reliable goal-conditioned value function in long-horizon tasks remains challenging. In this paper, we identify erroneous generalization in goal-conditioned value functions as a fundamental bottleneck, and demonstrate that appropriate inductive bias in the value function is crucial for addressing the bottleneck. Building on these findings, we propose Latent-Aligned Value Learning (LAVL), an offline GCRL algorithm that integrates latent-representation-based value generalization with hierarchical planning in a unified framework. Extensive experiments on OGBench demonstrate that LAVL consistently outperforms existing offline GCRL methods, achieving the highest performance on 20 out of 22 datasets. Notably, LAVL exhibits strong performance in long-horizon tasks and trajectory stitching datasets, where prior methods suffer significant performance degradation. Our code is available at https://github.com/oh-lab/LAVL.git.

We prove that no reinforcement learning policy with confidence-gated autonomy can simultaneously achieve maximum helpfulness, optimal calibration, and full autonomy under rational oversight, whenever some tasks exceed the agent's reliable competence: the Behavioral Credibility Trilemma. The impossibility is geometric: adding any non-affine autonomy incentive to a strictly proper scoring rule destroys strict properness, so an agent rewarded for both calibrated confidence and autonomous action systematically inflates its reported confidence on tasks below the principal's approval threshold whenever the autonomy stake exceeds the calibration cost of clearing it. The Behavioral Perturbation Lemma quantifies the inflation (scaling as $w_A/(2 w_C)$ for the Brier score) and shows detection requires $\Omega(1/\Delta^2)$ observations for interior reports. We prove that, in the unsaturated regime, no affine oversight rule is optimal for the principal and the optimum is attained by a sharp threshold satisfying the trilemma's own hypotheses, so the impossibility is endogenized rather than assumed; moreover, for symmetric, log-concave, full-support location policy families under the Brier score, calibration is not even a stationary point of policy-gradient training. We formalize the Confidence-Gated Decision Problem, map existing methods onto the trilemma, and identify two constructive resolution pathways (commitment, role separation). A 540-configuration Best-of-N experiment tests five hypotheses, all strongly confirmed (effect sizes $d = 1.10$ to $5.35$, the upper end from a per-completion estimator inflating magnitude over per-task aggregates) and replicated under a pre-specified protocol on two further model families, and adds a descriptive analysis of the achievable-$(H, C, A)$ surface geometry showing a plateau-truncated frontier consistent with the predicted inflation saturation.

Most of the world's offshore wind resource lies in waters too deep for fixed-bottom foundations, making floating offshore wind turbines (FOWTs) essential for deep-water deployment. As the industry scales toward $22$ MW class designs, tower fatigue becomes increasingly critical because larger structures amplify the coupled aero-hydro-servo-elastic loads induced by continuous wind and wave excitation. Accurate fatigue-damage prediction is therefore central to certification, design optimization, and cost reduction. Yet the field lacks a shared surrogate benchmark: studies report different simulations, splits, and metrics, making methods difficult to compare. We present FLOATBench, a public tabular benchmark with $582{,}120$ per-section fatigue-damage labels across three $22$ MW FOWT tower geometries, derived from $19{,}404$ high-fidelity OpenFAST simulations across the three towers ($6{,}468$ per tower: $1{,}078$ aligned wind/wave operating points $\times$ six turbulence seeds), labeled at $30$ cross-sections per tower. FLOATBench includes a regime-aware alpha-shape partition of the joint wind/wave operating envelope, stratifying test points into in-train, interpolation, and extrapolation regimes. It is paired with a reproducible evaluation harness covering three protocol levels: random validation (E1), within-tower regime-aware evaluation (E2), and cross-tower transfer (E3). The regime-aware protocol reveals rank shifts between global and extrapolation performance that random-split leaderboards cannot detect. To the authors' knowledge, FLOATBench is the first FOWT fatigue benchmark for tabular surrogate modeling, and offers an evaluation protocol that generalizes to engineering surrogates defined over physical operating envelopes. Dataset and code available at: https://github.com/Joao97ribeiro/FLOATBench.

Realistic physical systems are characterised by emergent interactions across multiple length and time scales, posing a significant challenge for predictive machine learning (ML) models. Most scientific ML models focus on a narrow range of interactions. While machine learning force fields (MLFFs) offer near-quantum accuracy, the ubiquitous message-passing layers miss long-range many-body effects. Here we introduce the Multiscale Structural Ensemble (MuSE), a hierarchical model that uses Soft Coarse-Graining Pooling to construct coarse representations from smooth fractional assignments of atoms to coarse nodes, enabling MLFF modules to operate across multiple scales. MuSE is architecture-agnostic and coupled with SO3krates, MACE, and PaiNN MLFFs for both molecules and materials. We demonstrate the power of MuSE through Hessian-based benchmarks, folding trajectories for biomolecules, and energy profiles in molecule-graphene nanostructures, where MuSE accurately captures quantum-mechanical interactions at relevant scales – unlike other recent long-range ML models.

In contemporary large language models (LLMs), the swish-gated linear unit (SwiGLU) activation function is widely adopted to regulate the information flow and introduce non-linearity. For large positive inputs, SwiGLU approximates the quadratic function $x^2$, providing strong nonlinearity and expressive capacity. However, this property also causes numerical instability as the input or model scale increases, particularly in low-precision LLM training. The main reason is its approximate quadratic amplification, which enlarges the output range and exacerbates outliers. To address this issue, we propose a stable activation function, Power Linear Unit (PowLU), for large-scale LLM pre-training. Specifically, PowLU employs a rational power function to achieve adaptive nonlinearity, thereby improving representation ability and enabling stable training in spike regions. Moreover, we provide theoretical justification for several key properties of PowLU. Scaling law experiments confirm that the performance is consistent across model sizes, and further experimental results with the Ling architecture (7.9B and 124B total parameters) demonstrate that PowLU achieves competitive results against SwiGLU and SwiGLU-Clip in large-scale training of LLMs. In addition, the experimental results also show that PowLU effectively improves the scalability of the large-scale training of LLMs.

High-quality data is scarce in large language model (LLM) training, yet how to schedule its use with optimization dynamics lacks theoretical guidance. We extend functional scaling laws with time-varying data quality and derive asymptotically optimal joint data-quality and batch-size schedules within a feature-space regression model. The solution reveals two regimes and dual uses of high-quality data: in the noise-limited regime, a smaller batch converts cleaner data into more signal at comparable noise; in the signal-limited regime, late placement suppresses terminal noise without sacrificing signal accumulation. This explains why conventional decay schedules can conflict with curriculum-style pipelines. Motivated by the theoretical structure, we propose Drop-Stable-Rampup for LLM midtraining: drop the batch size at the quality transition, keep it low to accumulate signal, then ramp up to suppress noise. On a 15B MoE model midtrained on 108B tokens of general-domain proprietary data, Drop-Stable-Rampup improves average accuracy over Warmup-Stable-Decay by +1.70 and Cosine-decay by +2.98, including +4.23 on GSM8K and +2.80 on MATH. On a public math-and-code mixture, it leads all reported STEM, mathematics, and code benchmarks, improving the overall mean over the strongest baseline by +3.27 on a 600M dense model and +5.25 on the same MoE architecture.

The process of decision-making in football is characterized by a complex interplay between spatial positioning, opponent pressure, and player intent. This work introduces a Graph Neural Network (GNN) framework designed to predict Receiver Selection, the optimal passing target, by modeling on-field interactions as dynamic graphs. Each player is represented as a node with positional and contextual features, while potential passing lines form weighted edges characterized by distance, angle, and pressure metrics. A Message-Passing Neural Network (MPNN) has been developed and trained using a combination of tracking data and event data from professional matches, synchronized through a robust pipeline based on an optimized version of the Needleman-Wunsch Algorithm. The model achieves competitive accuracy in identifying the actual chosen receiver and state-of-the-art accuracy within its top three suggestions. Our model further offers quantification of each option's likelihood, threat, and creativity, enabling performance analysts to evaluate over 1,000 passes in seconds.

Designing a single molecule that modulates two targets is a promising strategy for polypharmacology, but it remains substantially harder than standard single-target generation because one candidate must satisfy two binding requirements while preserving drug-likeness and synthesizability. Existing dual-target generative methods typically introduce dual-target capability by either retraining the generator or intervening in the diffusion process during sampling. The former can be costly and difficult to stabilize when dual-target supervision is sparse, while the latter may be sensitive to denoising-time target balancing and competing update directions. These limitations motivate a generator-preserving alternative that keeps the pretrained prior intact: can dual-target candidates instead be recovered from the input space of a frozen single-target diffusion model, without modifying its parameters or denoising dynamics? We formulate this task as a constrained multi-objective optimization problem and propose REUSE, which evolves the input noise of a frozen diffusion generator rather than molecular structures. Each input is decoded multiple times and scored by the collective quality of the generated molecular family. Candidates are then screened progressively: lower-cost evaluations prioritize molecules satisfying chemical-feasibility criteria, full docking is reserved for a reduced frontier, and the survivors are jointly selected as a diverse panel with strong affinity to both targets. Experiments show that REUSE achieves stronger and more balanced dual-target recovery than prior dual-target baselines, improving Dual High Affinity by 21.1 percentage points over the strongest prior baseline while retaining QED and SA profiles consistent with commonly used chemical-feasibility criteria.

We study the problem of multiclass PAC learning with bandit feedback in the realizable setting. In this framework, there is an unknown data distribution over an instance space $\mathcal{X}$ and a label space $\mathcal{Y}$, as in classical multiclass PAC learning, but the learner does not observe the labels of the i.i.d. training examples. Instead, in each round, it receives an unlabeled instance, predicts its label, and receives bandit feedback indicating only whether the prediction is correct. Despite this restriction, the goal remains the same as in classical PAC learning. We provide a general characterization of the optimal sample complexity of this problem, sharp for every non-trivial concept class, up to logarithmic factors. Our characterization is based on a new combinatorial dimension, termed the bandit $\mathrm{DS}$ dimension, defined via generalized combinatorial structures we call pseudo-boxes. These extend the pseudo-cubes underlying the $\mathrm{DS}$ dimension by allowing a different number of neighbors in each coordinate. In contrast to the $\mathrm{DS}$ dimension, which governs the full-information setting by counting the number of coordinates in the pseudo-cube, the bandit $\mathrm{DS}$ dimension aggregates the number of neighbors across coordinates, leading to a characterization in which the sample complexity scales with the total number of neighbors. We also propose a general learning algorithm achieving the upper bound, based on an algorithmic principle called ListCascade, which connects bandit learning to list learning and may be of independent interest.

The loss and the norm of its gradient separate the healthy and the pathological regimes of neural-network training only weakly, whilst the curvature of the empirical risk differs qualitatively between them but is inaccessible explicitly at parameter counts $P\sim 10^{6}-10^{8}$. We present a stochastic estimator of the trace of the diagonal blocks of the Hessian matrix of the empirical risk of a neural network. The procedure combines the Hutchinson stochastic trace estimator with a single Hessian-vector product over the whole parameter vector and recovers unbiased estimates of every per-layer trace in one backward pass through the computational graph. We show that correctness under weight sharing requires the layer-wise Hessian to be assembled before the second differentiation: unrolling shared weights into independent coordinates introduces a systematic bias whose sign and magnitude are governed by the cross-instance blocks of the unrolled Hessian. A closed-form expression for the variance of the estimator at a fixed Hessian is derived, together with a decomposition of the total variance under the mini-batch sampling distribution. This decomposition yields a critical probe count $K^{\star}$ that balances the two sources of randomness and supports the practical recommendation $K\in[5,10]$ in the on-line monitoring regime. The estimator is applied to the detection of the label-memorisation regime of ResNet-18, ResNet-34, and VGG-11 on CIFAR-10 and CIFAR-100, where a calibrated cumulative-sum decision rule attains an empirical detection power of $179/180$ at a false-alarm rate of $16/120$.

Black-box adversarial attacks that minimize only the ground-truth confidence suffer from class drift: perturbations wander through the feature space without committing to a specific adversarial class, wasting queries on diffuse, undirected progress. We introduce Opportunistic Target Selection (OTS), a lightweight wrapper that switches an untargeted attack to a targeted objective early in its trajectory, locking onto whichever non-true class currently leads. OTS requires no architectural modification to the underlying attack, no gradient access, and no a priori target-class knowledge. We validate OTS on three score-based attacks (SimBA, Square Attack with cross-entropy loss, and Bandits) across five standard ImageNet classifiers (4,500 runs). On random-search attacks, OTS closely tracks oracle performance, with gains up to +27 pp in success rate and 43% relative reduction in censored-mean iterations on ResNet-50. On gradient-estimation attacks (Bandits) and attacks with margin loss, OTS is redundant, a negative result that reinforces our interpretation of OTS as a margin-loss surrogate. On adversarially-trained models, a bimodal difficulty distribution eliminates the regime where targeting helps.

Graph neural networks for node classification are typically trained by gradient descent over hundreds or thousands of epochs. Recent work has shown that, when properly tuned, classic GCN/SAGE/GAT architectures can match graph transformers on many node-classification benchmarks. We ask a complementary question: how much of this performance can be recovered by deterministic closed-form solvers, and what guarantees does this enable? We introduce a routed closed-form framework selected by adjusted homophily. For assortative graphs, we use SGC-style propagation followed by Ridge regression; for heterophilous graphs, we introduce LCF-Net, a layer-wise closed-form graph feature-refinement network whose per-layer Ridge solves are capped by a Gaussian kernel-Ridge head. Across 14 benchmarks, including ogbn-arxiv and ogbn-proteins, our closed-form predictors match or beat the best vanilla 2-layer GCN/SAGE/GAT on 9 of 9 measured datasets, tie tuned deep recipes within one standard deviation on 9 of 12 small benchmarks, and exceed the OGB-leaderboard plain GCN on both large graphs. The remaining heterophilous gap closely tracks the gain from vanilla 2-layer to deep SAGE, suggesting that the residual difference is primarily architectural. Because our predictors are explicit solutions of deterministic linear systems, modified graph inputs can be re-solved to obtain retrain-equivalent parameters. We formalize exact graph-object unlearning for label, feature, edge, node, and subgraph modifications, prove K-hop locality for Ridge components, and verify exactness across 109 configurations. On ogbn-arxiv, localized updates give $21$–$45\times$ speedups over full re-solving and roughly $10^{6}\times$ speedups over gradient retraining. Structural-inversion experiments further quantify the privacy floor of exact retraining and the additional leakage of approximate graph-unlearning methods.