Papers

We present a magnetic extension of the Hierarchically Interacting Particle Neural Network (HIP-NN) that enables large-scale simulations of electron-mediated spin dynamics in disordered itinerant magnets. The resulting magnetic HIP-NN (mHIP-NN) incorporates rotationally invariant spin correlations directly into hierarchical message-passing layers, enabling the network to learn emergent magnetic energy landscapes and effective local fields from coupled geometric-spin environments while preserving spin-rotation symmetry. As a benchmark application, we consider structurally disordered itinerant $s$-$d$ exchange models in which the effective magnetic forces arise dynamically from the instantaneous electronic structure and are computationally prohibitive to evaluate using conventional exact-diagonalization-based approaches. We show that mHIP-NN accurately reproduces the local torques governing Landau-Lifshitz-Gilbert dynamics and faithfully captures the nonequilibrium evolution of spatial spin correlations following thermal quenches. Our results establish symmetry-aware hierarchical message-passing networks as an efficient and scalable framework for large-scale simulations of frustrated itinerant spin systems and nonequilibrium magnetic dynamics. More broadly, because the learned energy functional remains fully differentiable with respect to both atomic coordinates and spin variables, the framework also provides a natural foundation for spin-dependent interatomic potentials and coupled atom-spin dynamics.

Machine learning is increasingly used in critical domains, where both predictions and their associated confidence levels influence important decisions. To enhance transparency in such scenarios, it is important to understand why a model is confident or uncertain about its predictions. Recent logic-based approaches provide abductive explanations, minimal subsets of features sufficient to preserve the predicted class, with correctness guarantees. However, these methods focus solely on classification behavior and may produce explanations that cover instances with low predictive confidence. In this work, we introduce the concept of Minimum Confidence Threshold (MCT), which quantifies the weakest confidence guarantee provided by an abductive explanation. Building upon this concept, we propose confidence-aware abductive explanations, which preserve not only the predicted class but also a user-specified confidence guarantee. We formulate MCT computation as an optimization problem and introduce an algorithm for generating minimal explanations that satisfy a desired confidence threshold. We evaluate the proposed framework on boosted trees for binary classification, although the approach is applicable to other machine learning models that provide confidence scores. Experimental results show that traditional abductive explanations often provide substantially weaker confidence guarantees than the confidence associated with the explained instance itself. In contrast, confidence-aware explanations consistently improve the minimum confidence guaranteed by an explanation while requiring only a modest increase in explanation length. These properties make the proposed approach particularly suitable for applications where both predictive correctness and confidence are essential for trustworthy decision making.

Credit risk prediction is a critical problem in the consumer credit industry. Traditionally, financial institutions construct credit risk prediction models using borrowers' demographic, financial, and credit history data, collectively referred to as traditional data. Recent studies have demonstrated that alternative data, such as borrowers' mobile phone communication data, enable lenders to acquire fuller and more accurate profiles of borrowers' creditworthiness, thereby improving credit risk prediction performance. Nevertheless, alternative data are held by external entities independent of financial institutions. Directly sharing alternative data with financial institutions infringe on consumer privacy, yet existing credit risk prediction studies largely overlook this issue. To address this gap, we define a new problem, namely privacy-preserving credit risk prediction with alternative data, which simultaneously considers three practical constraints: the privacy-preserving constraint that protects consumer privacy, the model-confidentiality constraint that learns and stores the model centrally at the financial institution, and the lossless constraint that maintains the performance of the learned model. To solve this problem, we develop PrivacyCredit, a novel privacy-preserving machine learning method. We then theoretically demonstrate the privacy-preserving, model-confidential, and lossless properties of PrivacyCredit. Through extensive experiments using a real-world credit dataset linked with alternative data, we demonstrate the predictive value of securely incorporating alternative data into credit risk prediction and show that PrivacyCredit achieves the same predictive performance as the model learned from the insecure plaintext combination of traditional and alternative data. We further evaluate its model-confidentiality property and computational efficiency.

Automated Essay Scoring (AES) systems must judge interdependent discourse elements (e.g., lead, claim, evidence, conclusion), yet most approaches treat these in isolation, harming coherence and generalization. We investigate task-aware fine-tuning of LLaMA-3.1-8B for AES using parameter-efficient LoRA with 4-bit quantization and compare three training curricula: (i) Sequential (progressively fine-tuning on lead, then position, then claim, then evidence, then conclusion), (ii) Independent (task-specific models), and (iii) Randomized (shuffled multi-task). Experiments on the PERSUADE~2.0 corpus show that modeling task dependencies matters: Sequential fine-tuning yields the strongest overall results, including F1 scores of 65% (evidence) and 87% (conclusion) and corresponding accuracies of 63% and 85%, surpassing Independent training and outperforming a general-purpose LLaMA-70B baseline on conclusion despite its far larger capacity. Randomized training improves position scoring (57% F1) but is less consistent elsewhere. These findings indicate that (1) curriculum design aligned with discourse structure can materially improve AES, and (2) small, task-optimized models can be competitive with substantially larger Large Language Models (LLM), offering a practical path to scalable, cost-effective assessment. We release templates and implementation details to facilitate reproduction and future work on curriculum design for educational NLP.

The analogy between deep neural network forward passes and renormalization group (RG) flows has been repeatedly noted in the literature, but existing treatments remain qualitative: depth is described as a coarse-graining scale, attention is likened to a partition function, and representations are said to flow toward fixed points. No existing work has defined a measurable RG order parameter, tested it under controlled variation of the input distribution, or made quantitative predictions that are empirically verified. We study the simplest architecture for which the analogy is tractable: a pure MLP residual stack trained on masked token prediction over synthetic Markov chain sequences with known spectral properties. We report three findings. (i) The effective rank of the residual stream decreases monotonically with depth after training, consistent with progressive integration of irrelevant degrees of freedom. (ii) This rank collapse is selective: it occurs for chains with short correlation length approximately 1 but is absent for chains with long correlation length approximately 7, measured at the position level to control for mean-pooling artifacts. The network preserves exactly the degrees of freedom relevant to the prediction task, the content of the RG relevance criterion. (iii) Inter-layer kernel drift is concentrated at one or two specific transitions, with the remainder of the network near a fixed point, consistent with a discrete fixed-point plateau. Together these findings constitute the first quantitative, position-level evidence that MLP residual networks implement a selective coarse-graining procedure governed by the spectral structure of the input distribution.

Neural combinatorial optimization (NCO) trains autoregressive policies to solve routing problems. The standard training algorithm, REINFORCE with a rollout baseline, requires maintaining and periodically updating a frozen copy of the policy for variance reduction. This baseline introduces a structural vulnerability: on harder instances, a poor baseline produces noisy gradient estimates that can destabilize training. We evaluate Group Relative Policy Optimization (GRPO), an algorithm from large language model alignment that eliminates the baseline entirely by normalizing advantages within groups of sampled trajectories. In a controlled comparison of five RL algorithms on TSP and CVRP benchmarks within the RL4CO framework, we find that: (i) GRPO avoids the training collapse observed with REINFORCE on TSP-100, where performance degrades from cost 9.8 to 52.1 immediately after the warmup phase and does not recover under extended training; (ii) at matched gradient updates, GRPO achieves solution quality within 2% of POMO, a strong AM-based multi-start baseline, while requiring no external baseline; and (iii) P3O, a pairwise preference algorithm also from the alignment literature, is competitive on TSP but shows higher variability on CVRP. These results identify GRPO as a promising baseline-free alternative for NCO, particularly in settings where baseline-dependent training becomes fragile.

The Gromov–Wasserstein (GW) distance provides a framework for comparing metric measure spaces, regardless of their underlying structure or geometry. For network-based data, it enables direct comparisons of graphs with different numbers of nodes, without requiring an embedding or other abstraction. Furthermore, through a variant of GW known as fused Gromov–Wasserstein (fGW), it is also possible to incorporate node features in addition to graph structure. In this work, we implement $k$-nearest neighbors ($k$-NN) classification using the GW and fGW distances. We prove the universal consistency of the GW-$k$-NN classifier on the space of equivalence classes of metric measure spaces with finite support and uniform probability measure. By viewing graphs as finitely supported metric measure spaces equipped with the pairwise distance metric and a uniform probability measure on the nodes, we obtain universal consistency of GW-$k$-NN for the space of graphs. Likewise for fGW-$k$-NN, we prove universal consistency on the space of weak isomorphism classes of structured objects consisting of metric measure spaces with finite support and uniform probability measure and feature maps into Euclidean space, thus establishing universal consistency on the space of node-attributed graphs. Our numerical experiments show that GW-$k$-NN and fGW-$k$-NN consistently perform well across multiple graph datasets, suggesting that metric classifiers such as $k$-NN work well in the GW framework.

Deploying neural networks on unconventional hardware demands architectures that co-optimize task accuracy and platform-specific constraints such as energy cost, physical non-idealities, and numerical precision. Existing neural architecture search (NAS) methods are typically tailored to a single hardware family, limiting cross-platform comparison and generalization. We introduce Unconventional Hardware Neural Architecture Search (UH-NAS), a hardware-agnostic, LLM-guided NAS framework that integrates language models as evolutionary operators to co-optimize accuracy and inference energy. By exposing hardware as a swappable backend with per-platform energy models, physical constraints, and non-ideality simulators, UH-NAS enables fair system-level comparisons across various backends without modifying the search algorithm. Tested on optical MZI hardware, UH-NAS discovers more diverse, robust architectures than conventional baselines while outperforming existing LLM-to-NAS approaches. Additional ablations on architecture robustness under non-idealities and the role of system prompts highlight the importance of architecture-hardware co-design for emerging computing platforms.

Evaluating Knowledge Graph Completion (KGC) models remains challenging because standard assessment relies on isolated rank-based metrics such as MRR, Hits$@$k, and Mean Rank, which often produce conflicting model orderings across datasets. A model that leads on MRR may trail on Hits@1, and strong performance on one dataset may not generalize to another. This fragmentation hinders comparison, enables selective reporting, and obscures real progress. We reframe KGC evaluation as a Multi-Criteria Decision-Making (MCDM) problem and present a meta-analysis of seven aggregators across five tests: consistency, cross-dataset stability, metric independence, robustness under noise, and generalizability. Each test is averaged over leave-one-model-out (LOMO) and leave-one-group-out (LOGO) removals so that reliability reflects aggregator behavior across diverse model subsets. Across tail $(h,r,?)$ and relation $(h,?,t)$ prediction, Pareto-optimal analysis identifies Z-score as the most balanced aggregator, which ranks DualE highest for tail prediction and FMS (Flow-Modulated Scoring) highest for relation prediction. A test-sensitivity analysis using the same removals shows that consistency and stability are largely removal-invariant, while generalizability and independence are the most sensitive. The framework resolves evaluation inconsistencies and offers evidence-based guidance for aggregator selection and model benchmarking in KGC.

Graph Contrastive Learning (GCL), which trains graph encoders by maximizing similarity between positive samples and minimizing it between negative ones, has emerged as a mainstream graph pre-training paradigm. It is widely recognized that positive samples are essential in GCLs. Ideally, maximizing the similarity of positive samples enables graph encoders to capture intrinsic semantic and patterns of graph data. However, we discover an interesting phenomenon: GCLs can achieve competitive performance even without positive samples. This motivates us to revisit the fundamental mechanism of positive samples in GCLs. From the perspective of Dirichlet energy, we theoretically finds that message passing, a key mechanism in graph encoders, trivializes the maximization of positive samples, preventing GCLs from effectively learning from positive samples. To address this, we propose SPGCL to mitigate the trivialization caused by message passing and restore the learning efficacy of positive samples. Specifically, we find that high Dirichlet energy features help positive samples provide effective learning signals while low Dirichlet energy features contribute little to positive learning signal but is useful for positive sampling. Based on this, SPGCL propagates only high Dirichlet energy features and uses low energy features to construct a probability matrix for reliable positive sampling. Extensive experiments demonstrate the effectiveness of SPGCL.

Supervised fine-tuning with synthetic rationales is widely assumed to improve clinical prediction by teaching models not only what to predict but why. We test this assumption on five-year Alzheimer's disease and related dementias (ADRD) prediction from longitudinal health histories. In this setting, we generate training rationales using the correct labels, then fine-tune models to output a rationale followed by a label. Across a large-scale controlled experiment of 504 configurations, we find that Rationale First SFT consistently and substantially hurts predictive performance relative to Label Only fine-tuning. The degradation persists across model families and data scales, and is not resolved by using a reasoning-oriented base model. A fixed-protocol cardiovascular disease (CVD) validation reproduces similar findings. Crucially, the failure is not explained by poor rationale quality: human expert annotation confirms that the generated rationales are medically accurate and faithfully grounded in patient-specific evidence, and few-shot experiments show that the same rationales improve performance when used as inference-time demonstrations rather than training targets. A simple label-ordering intervention clarifies the mechanism: placing the prediction before the same rationale restores predictive performance. This suggests that conditioning predictions on generated rationales contributes to the degradation. We hope our work paves the way toward a more precise understanding of when and how rationale-based supervision helps and when it does not, guiding the responsible development of language models for high-stakes clinical prediction.

Mobile systems increasingly rely on heterogeneous learning-enabled wireless functions, for which separate taskspecific models incur redundant training and model-management overhead. Wireless foundation models (WFMs) enable these functions to share a pretrained backbone, but existing adaptation either updates the backbone per task or relies on an inflexible final-layer representation. We observe that intermediate WFM layers exhibit distinct depth-dependent correlation structures. Based on this observation, we propose a Routing Adapter for Feature Composition (RAFC), which summarizes selected hidden states into compact descriptors, generates task- and sampledependent routing weights, and combines the original fullresolution features without updating the pretrained backbone. Its gains arise from giving each task adaptive access to complementary representations across multiple depths rather than restricting it to the final layer. Experiments across four task categories and three WFM backbones show improvements in every evaluated backbone-task pair, with mean relative gains across the four task categories ranging from 2.9% to 35.9%, while RAFC adds only 0.003M-0.049M trainable parameters across the evaluated backbones. Experiments on a portable softwaredefined radio testbed further demonstrate improved end-to-end receiver robustness, particularly under partial-band co-channel interference. These results establish RAFC as a lightweight, model-agnostic, and interpretable adaptation interface for WFMs in mobile systems.

Hierarchical vision-language-action (Hi-VLA) systems have emerged as a promising paradigm for complex robot manipulation, by using high-level VLM planners to decompose tasks into language subgoals executed by low-level VLA controllers. Despite recent empirical progress, there is a lack of unified design principles for these systems: existing Hi-VLA systems differ in how they choose and connect planners, controllers, mechanisms to switch between the two, and how observations and memory are represented in the planner. In this paper, we present a systematic study of Hi-VLA design for robot manipulation. We unify representative Hi-VLA agents under an options-style control framework and benchmark core design choices across short-horizon, long-horizon, and reasoning-intensive tasks. Our analysis distills practical principles for building Hi-VLA systems, showing how model choices and interface mechanisms jointly shape performance. Applying these principles yields a substantially stronger system than either flat VLA control or a naively designed hierarchy, across experiments both in simulation and on a real ALOHA robot. Overall, our results provide a foundation for building more capable, robust, and principled hierarchical VLA agents. More information and video at jiahenghu.github.io/hi-vla.

Interactive AI agents must acquire the right context as efficiently as possible. When a user omits a constraint, preference, file, or task variable, an agent can proceed with a default assumption or spend tokens on a clarifying question, retrieval call, tool call, or prompt trial. We formulate this tradeoff as active inference for context acquisition. An inner inference step updates beliefs over a latent task state, and an outer decision selects the next context action, task action, or stop action to minimize expected free energy under cost. In deterministic settings, the epistemic term reduces to expected information gain, optionally normalized by token cost. We instantiate the framework in Optimal Question Asking (OQA), with exact posteriors and a dynamic programming oracle, and benchmark frontier language models on binary and multiway categorical tasks from 25 to 300 candidates. We also study clarification before generation and automated prompt optimization under token budgets. The formulation is model-agnostic and views active inference as a design principle for the context-acquisition layer of AI agents.

Assessing whether multimodal content aligns with macro-societal values, such as peace, justice, and freedom, has become an increasingly urgent challenge. Existing frameworks are largely confined to safety-oriented taxonomies, text-only psychometric probes, or single-label classification. Therefore, we propose MAVEN, a hierarchical framework for macro-societal value evaluation of multimodal content, grounded in international human-rights instruments and cultural value theory. MAVEN organizes values into 6 primary dimensions and 72 secondary indicators, supporting multi-level quantitative scoring. Building on MAVEN, we construct a human-verified multimodal benchmark and a soft-match metric to evaluate VLMs' assessments across value dimensions. For evaluator optimization, we propose a span-adaptive variant of multi-level preference optimization for evaluator distillation, together with a training-free multi-role consensus strategy at inference time. We evaluate existing open- and closed-source VLMs on our benchmark, revealing shared tendencies and clear differences in macro-societal value judgments. Experiments show that our compact 2B evaluator matches its 8B counterpart in the same family and approaches frontier closed-source VLMs, offering a practical path toward scalable macro-societal value evaluation. Our SA-MDPO implementation and MacroValue-Bench are available at https://github.com/zzzzzzzzjj/MAVEN.

Selecting which companies to approach is a central challenge in business-to-business (B2B) sales, where decisions are often based on manual research and fragmented information sources. Modern B2B sales platforms centralize company records and use learned company embeddings to support tasks such as recommending and prioritizing potential clients. In this study, we investigate whether enriching these company embeddings with Semantic knowledge from DBpedia improves downstream interaction-prediction performance, within a pipeline that integrates structured company attributes and text embeddings deployed on a real B2B platform. We evaluate the learned embeddings on a downstream interaction prediction task using real user feedback data from the platform. Results show that DBpedia enrichment improves downstream performance, with gains observed on ranking and discrimination metrics.

The classic paradigm of language identification in the limit models learning as a game between an adversary, who reveals strings from an unknown target language, and a learner tasked with identifying that language. The recently introduced framework of language generation in the limit shifted the objective to better reflect modern language modeling, requiring the learner to produce valid, unseen strings from the target language. Related work highlighted a fundamental tension: a broad coverage of the target often comes at the cost of validity. We introduce a new notion of precision and recast this problem as the classic recall-precision trade-off. We analyze generation in the limit under varying constraints on enumeration, novelty, and validity, aimed at reflecting settings closer to those encountered by large language models. A key contribution is our analysis of learners that are not eventually valid: we allow infinitely many mistakes, provided their frequency tends to zero so that precision remains one. We show that this relaxation can strictly increase recall when the adversary permanently withholds a large portion of the target language. We also study a continuous relaxation of the novelty constraint that requires only a fixed fraction of outputs to be novel. Taken together, our results move toward a more realistic model of language generation where occasional errors and repetitions are unavoidable, but their rates are controlled.

Physics-informed and data-driven surrogates are increasingly used to approximate mechanics-governed flow fields, but the target quantities assigned to such models are not always identifiable from the input variables available at prediction time. We introduce an input-schema identifiability certificate for computational surrogates. Starting from a reduced physical model, the certificate decomposes a target field into components that are measurable from geometry, components that require boundary-condition information, and components identifiable only up to a symmetry quotient. This yields a pre-training audit: it predicts which oracle-channel interventions should reduce error, which should fail, and which ambiguity cannot be removed by changing the architecture, loss, optimizer, or sample size. We instantiate the framework for incompressible tubular flow using a Cosserat-rod reduction, where lumen velocity separates into a mesh-measurable tangent direction, a boundary-condition-dependent magnitude, and a signed-orientation ambiguity. Controlled experiments on patient-specific aortic CFD geometries, analytic Womersley flows, and an advection-diffusion transfer problem confirm the predicted pattern: supplying signed direction collapses angular error to the oracle regime, whereas supplying magnitude without orientation leaves the predicted sign ambiguity and yields 16-33 percent per-node sign flips. The results provide a mechanics-based diagnostic for deciding whether a surrogate modelling task is physically identifiable before training, and expose failure modes that aggregate error metrics can hide.

Identification conditions describe the computability of a target query or parameter of interest as a function of the type and amount of information available. In causal identification, this information is often expressed in the form of a causal graph, and data are observed or collected for some subset of variables in the graph. Target queries may be for a single effect alone or for a class of effects in a given model. The derivation of an identification algorithm then defines mathematically the process by which the desired causal effect(s) can be uniquely determined, theoretically, in expectation. Identifiability in expectation, or 'theoretical identifiability,' generally assumes asymptotic properties, infinite data, or other mathematically idealized conditions. In this paper, we explore a fundamental distinction between this theoretical, idealized notion of identifiability and a proposed alternative that is computation-bound. The framework we propose - 'computational identifiability' - is to instead define a finite computational search procedure for an empirical estimator. If this process finds an estimator empirically, within a desired error tolerance, then identifiability is satisfied, conditional on the specified assumptions of the search (i.e., a prior distribution over the parameters) and conditional on the search procedure itself. Through several experiments, we demonstrate how this framework allows us to answer fine-grained, practical identification questions, such as identification with small finite samples, with ambiguous graphical criteria, with mixed observational-interventional data, and across counterfactual data and estimands. Code is available at https://github.com/lbynum/metadentify.

Conditional average treatment effects (CATEs) are central to treatment decision-making in personalized medicine. In competing risks settings, estimating CATEs from survival data allows for patient-specific assessments of treatment effectiveness for a specific event of interest while properly accounting for alternative event types. This distinction is essential in the presence of comorbidities, where competing causes of death may otherwise confound the therapeutic benefit. Focusing on right-censored survival times with binary treatment, we examine CATEs defined as covariate-conditional differences in the absolute risk for the event of interest at a fixed time. To this end, we study meta-learners which adapt machine learning algorithms for CATE estimation in competing risks scenarios. We systematically compare six meta-learners, combining Cox regression or random survival forests for risk modeling with elastic net regression or random forests for direct CATE modeling. To provide practical guidance on model selection, we evaluate their performance in multiple simulation settings, that differ in hazard complexity, treatment heterogeneity, treatment assignment, event type distribution and censoring. To facilitate applied use, we provide the R package, crsurvlearners, which implements all considered approaches.

Self-supervised video representation learning has recently advanced through contrastive learning, masked reconstruction, and predictive representation learning. Reconstruction-based approaches such as MAE and VideoMAE learn representations by recovering masked visual content \cite{he2022mae,tong2022videomae}, while contrastive methods such as CLIP learn semantically meaningful embedding spaces through representation alignment \cite{radford2021clip}. In this work, we introduce a Momentum-Guided Semantic Forecasting framework (MoFore) for self-supervised video representation learning. Instead of optimizing for pixel-level reconstruction or task-specific semantic alignment, the proposed method learns temporally predictive video representations by forecasting future latent embeddings from temporally distant context clips. To improve robustness across temporal scales, we further introduce randomized temporal-gap forecasting during training. The framework combines predictive latent forecasting with contrastive regularization to encourage temporal consistency while preventing representation collapse. Experiments on the UCF101 dataset demonstrate that the proposed framework learns temporally consistent and semantically meaningful video representations without using action labels during training. Quantitative analysis shows strong temporal stability and emergent category-level structure in the learned embedding space, while qualitative retrieval experiments reveal motion-aware organization across related activities. Overall, the results suggest that long-range latent forecasting provides an effective and computationally efficient approach for self-supervised video representation learning without relying on reconstruction-based objectives.

Real-time autonomous navigation in dynamic, unknown environments remains a fundamental challenge for mobile robotics. We propose a map-free framework that tightly integrates reactive rolling-horizon planning with nonlinear Model Predictive Control (MPC). At each control cycle, a LiDAR-based Gaussian occupancy representation is constructed and used to generate collision-free trajectories via A* search, which are then tracked by a CasADi/IPOPT MPC formulation incorporating a smooth sigmoid obstacle barrier. To improve robustness to parameter sensitivity, we adopt an offline Bayesian optimization scheme based on Tree-structured Parzen Estimators (TPE), which identifies near-optimal controller parameters with respect to a composite navigation objective. In addition, a Gaussian Process surrogate is used to analyze parameter sensitivity and provide insight into the optimization landscape. The proposed framework is robot-agnostic and is evaluated on the Unitree Go2 quadruped in simulation using Gazebo, followed by deployment on the physical robot. Experimental results show that parameters tuned in simulation transfer effectively to hardware, maintaining comparable performance without additional tuning. The full system achieves up to a 90.0% navigation success rate when deployed, along with a 38.9% average improvement in the evaluation metrics across simulated environments.

Though Vision Transformers (ViTs) have become the dominant backbone in many computer vision tasks, due to permutation equivariance, their attention mechanism lacks explicit spatial inductive biases. This become particularly important in two settings: when model capacity is small or training data is limited. Inspired by the attention masking strategies in Linear Transformers and the scanning patterns of Vision SSMs, we introduce VIOLIN, a lightweight masked attention mechanism that encodes spatial structure within attention via Space Filling Curves (SFCs) with less than 0.0015% extra parameters and negligible computational overhead. VIOLIN scans the image using multiple SFCs to construct curve-specific decay masks, which are then combined and multiplied with the attention matrix. Across a wide range of evaluations, VIOLIN consistently improves performance. In limited data regimes such as fine-tuning on VTAB-1K, it boosts accuracy across all task groups and by up to 8.7% on the tasks where spatial information is essential. It can be combined with parameter-efficient fine-tuning methods such as LoRA to further increase the performance. Beyond fine-tuning, VIOLIN improves various small scale ViT architectures (e.g., DeiT, DINO) during pretraining on ImageNet-1K. Additionally, on pixel-level CIFAR-100 training, a task that is highly dependent on location information, VIOLIN increases accuracy by up to 7.2%. Overall, VIOLIN provides a computationally efficient yet effective way to inject spatial inductive bias into ViTs, especially benefiting small models and limited data settings.

The abundance of pre-trained diffusion models provides an opportunity for composition. Combining several models, however, runs the risk of one model dominating or models disagreeing with each other. Here, we propose Divide-and-Denoise, a method for coordinating multiple pre-trained diffusion models during sampling. Much like managing a specialized workforce, our method creates a fair but efficient division of labor across models. Central to our method is the notion of an allocation which defines the responsibility of each model to every region of the noisy sample. At every timestep, we then denoise by (i) updating the allocation by solving a fair division game, where we divide the sample into regions that maximize total utility under fairness constraints, and (ii) aligning the models with this allocation, where we guide each model to denoise within its assigned region. This leads to a new composite denoising process that evolves in tandem with a division process. We evaluate Divide-and-Denoise on conditional image generation. Across several quality metrics, including the GenEval benchmark, our method outperforms baselines and resolves common failures including missing objects and mismatched attributes. Experiments show that Divide-and-Denoise utilizes each model's expertise without neglecting any other model.

Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes. We introduce My Chemical Harness, a route-native evolutionary framework for goal-directed molecular design in which the search population consists of executable synthetic pathways rather than isolated molecular graphs. Each route is built from purchasable building blocks and reaction templates, executed by deterministic chemistry tools, and scored through task-specific molecular oracles. Large language models (LLMs) are used only as strategy controllers that select high-level preferences over route length, move type, reaction families, motifs, and exploration pressure, while local code performs route construction, validation, deduplication, scoring, selection, and memory updates. This separation lets the LLM guide exploration without allowing it to introduce hallucinated products or unsupported reaction steps. On a soluble epoxide hydrolase proxy task, our LLM agent improves over single pass LLM and deterministic controllers, reaching state-of-the-art performance across the sEH score, synthetic accessibility score, and AiZynthFinder success rate metrics. These results suggest that constrained LLM agents can play a significant role in molecular discovery without requiring training, fine-tuning, or dedicated generative models.

Bernstein–Schur kernels are products of a finite-feature kernel and a completely monotone shift-invariant kernel: nonstationary kernels falling between the shift-invariant and dot-product templates random features exploit, so neither Bochner sampling nor polynomial sketching applies to the full kernel directly. We give one random-feature construction for the whole class that randomizes both factors: it sketches the finite modulation and samples the radial factor's one-dimensional Bernstein–Widder scale before applying Gaussian random Fourier features, giving feature dimension $Dm$, free of the $O(d^2)$ size of the exact modulation feature. With the modulation kept exact (the $m\to\infty$ limit), we prove unbiasedness, an exact variance, and a matrix-Bernstein operator-norm bound controlled by the top kernel and modulation eigenvalues and an intrinsic dimension rather than the crude $N\max_{ij}$ route. Whitening this argument at the ridge makes the effective dimension $d_{\mathrm{eff}}(\lambda)$ the exact intrinsic dimension of the matrix variance, so $O((1+\|P\|_{\mathrm{op}}/\lambda)\log(d_{\mathrm{eff}}/\delta))$ radial draws preserve the kernel-ridge solution; tilting the draw by a closed-form whitened leverage improves this to the effective-dimension count $O((1+d_{\mathrm{eff}})\log(d_{\mathrm{eff}}/\delta))$. Conditioning on the sketch carries every guarantee to the deployed doubly-randomized estimator up to one additive sketch term, and all hold for the whole class with the modulation Gram in place of the polynomial one. The flagship instance is the biased $yat$-kernel $k_{yat,b}(w,x)=(w^\top x+b)^2/(\|w-x\|^2+\varepsilon)$, whose family span contains the inverse-multiquadric kernel by finite differences in $b$.

Complex dynamics often arise from persistent interactions whose effects vary with the system state. We introduce AugRelNet for short- and medium-horizon trajectory forecasting from limited data. A shared learnable relation matrix explicitly routes source signals to targets, while evolving local features \(u\) and a persistent response state \(\eta\) transform them into nonlinear, history-dependent responses. Feeding these responses back into the dynamics separates shared relational organization from its changing realization. The learned relations reflect dense coupling in Lotka–Volterra systems and develop structured, neighbour-preferential organization in locally interacting systems. On 40-dimensional Lorenz–96, AugRelNet uses about 4,000 training states, roughly an order of magnitude fewer than representative prior Lorenz–96 forecasting studies. Across five seeds, every true interaction ranks above every nonedge, with a mean absolute-weight contrast of approximately \(146{:}1\). Under the same data budget, eight-step RMSE is about \(23\)–\(59\times\) lower than MNO, DySLIM, DeepSkip, and AL-RNN, \(14\)–\(55\times\) lower than NRI and dense GraphODE, and 37% lower than PySINDy with a matched quadratic dictionary. The same relational representation extends to grids by treating sites as variables and sharing relations across spatial offsets: in discrete (Game of Life), continuous (FitzHugh–Nagumo), and stochastic (Ising) dynamics, learned weights rank physical neighbours above other candidate offsets while supporting multi-step prediction. AugRelNet learns these relations through prediction losses and regularization, without structural labels or system-specific physical losses.

Realizing the vision of 6G connected robotics requires reconciling high-performance collaborative control with the rigid spectral limitations of physical wireless channels. In realistic collaborative sensing scenarios, spectral resources are quantized into finite physical resource blocks or orthogonal subcarriers, rendering simultaneous transmission by all agents infeasible. To address this, we propose Multi-Agent Semantic K-Scheduling (MASK), a control architecture designed to sustain robust, risk-aware coordination under strict instantaneous bandwidth caps. We introduce Arbiter-Assisted Semantic Information Gating (A-SIG), a lightweight coordination mechanism that enforces hard access constraints by scheduling only the top-K agents based on locally computed semantic importance scores. By aggregating these prioritized observations into a compact latent state, a self-supervised global encoder enables a distributional policy to mitigate tail risks despite data sparsity. We evaluate MASK across diverse benchmarks, demonstrating that it matches the performance of communication-unconstrained baselines even when channel access is restricted to a small fraction of the swarm size. Furthermore, the framework exhibits inherent resilience to packet erasures, validating semantic scheduling as a critical enabler for resource-constrained 6G systems.

Generative models are increasingly used to propose designs, data, and control actions for physical systems, yet many such systems are governed by hard physical constraints rather than by perceptual plausibility. Semiconductor manufacturing provides a demanding test case: generated masks, layouts, synthetic defect data, and process recipes must obey lithography, transport, reaction, and device-physics constraints, because physically invalid samples are not merely low quality but unusable. This Perspective argues that semiconductor manufacturing exposes a broader computational-science challenge, namely that generative AI for constrained physical domains must be physics-informed by construction, not corrected only through post-hoc filtering. We survey the emerging architectural toolkit, including physics-informed diffusion, PDE-constrained variational models, neural-operator priors, and conservation-law-respecting generative networks, and show how it connects to differentiable lithography, TCAD, process simulation, and autonomous experimentation. We identify four integration patterns between generative models and physics-based simulators, and we propose a research agenda centered on physics-fidelity benchmarks, differentiable simulator infrastructure, and multimodal foundation models for physical design and manufacturing. The central claim is analytical rather than rhetorical: where physical validity is the binding criterion of success, architectures that enforce it by construction should be expected to outperform those that filter for it after the fact, and the fab is the setting where this distinction is sharpest.

Cryo-electron tomography (cryoET) has emerged as a powerful tool in structural and cellular biology by enabling direct visualization of macromolecular structures within intact cells, thereby linking molecular architecture to cellular organization in a native context. Realizing the full potential of cryoET, however, increasingly depends on advances in computational analysis, particularly machine learning (ML), to interpret its complex and information-rich data. Despite rapid progress, ML development for cryoET remains bottlenecked by the lack of standardized, well-annotated benchmarks. Existing evaluations are typically small, task-specific, and are assembled in isolation, limiting robust comparisons across methods. Here, we present POPSICLE, a benchmark suite for cryoET segmentation and macromolecular localization built from the CryoET Data Portal - an open, ML-ready repository of tomographic data, metadata, and annotations. POPSICLE spans eukaryotic and prokaryotic systems, both purified and fully in situ samples, and dense voxel-wise segmentation as well as sparse localization tasks. Built on a living data resource, it can expand as new datasets and annotations become available. Baseline experiments reveal substantial variation in model rankings across tasks, underscoring the need for benchmarks tailored to the unique characteristics of cryoET rather than evaluation practices adapted from adjacent biomedical imaging domains. POPSICLE thus provides an open and extensible foundation for reproducible ML evaluation in cryoET.