Papers

Fluorescent protein quantum yield (QY) is governed by the mature chromophore and its three-dimensional microenvironment rather than sequence identity alone. Protein language models and emission-band averages capture global trends, but do not model how local physical signals act on specific chromophore regions. We present a chromophore-centred mechanism graph algorithm for QY prediction. Each PDB structure is converted into a typed 3D residue graph, registered to a mature-CRO state, partitioned into phenolate, bridge and imidazolinone regions, and transformed by channel-signal-region propagation. The representation contains 121 enrichment features; after removing identity shortcuts, 52 non-identity features are used for band-specific ExtraTrees regression. Because each feature encodes a contact channel, seed signal and target CRO region, interpretation is intrinsic rather than post hoc. On a 531-protein benchmark, the method achieved the best random-CV performance among model-based baselines (R = 0.772 +/- 0.008, MAE = 0.131 +/- 0.002), exceeding Band mean (R = 0.632), ESM-C (R = 0.734) and SaProt (R = 0.731), and ranked first in bright screening (Bright P@5 = 0.704). Under homology control, the advantage was clearest in the remote bucket (<50% similarity; R = 0.697 versus 0.633, 0.575 and 0.408), with the strongest overall bright/dark Top-K screening. Stable selected features recovered band-specific mechanisms: aromatic packing and clamp asymmetry in GFP-like proteins, charge/clamp balance in Red proteins, and flexibility-risk/bulky-contact features in Far-red proteins. Source code, feature tables and evaluation scripts are available from the first author upon request. Contact: yuchenak05@gmail.com

Despite the growing popularity of Multimodal Domain Generalization (MMDG) for enhancing model robustness, it remains unclear whether reported performance gains reflect genuine algorithmic progress or are artifacts of inconsistent evaluation protocols. Current research is fragmented, with studies varying significantly across datasets, modality configurations, and experimental settings. Furthermore, existing benchmarks focus predominantly on action recognition, often neglecting critical real-world challenges such as input corruptions, missing modalities, and model trustworthiness. This lack of standardization obscures a reliable assessment of the field's advancement. To address this issue, we introduce MMDG-Bench, the first unified and comprehensive benchmark for MMDG, which standardizes evaluation across six datasets spanning three diverse tasks: action recognition, mechanical fault diagnosis, and sentiment analysis. MMDG-Bench encompasses six modality combinations, nine representative methods, and multiple evaluation settings. Beyond standard accuracy, it systematically assesses corruption robustness, missing-modality generalization, misclassification detection, and out-of-distribution detection. With 7, 402 neural networks trained in total across 95 unique cross-domain tasks, MMDG-Bench yields five key findings: (1) under fair comparisons, recent specialized MMDG methods offer only marginal improvements over ERM baseline; (2) no single method consistently outperforms others across datasets or modality combinations; (3) a substantial gap to upper-bound performance persists, indicating that MMDG remains far from solved; (4) trimodal fusion does not consistently outperform the strongest bimodal configurations; and (5) all evaluated methods exhibit significant degradation under corruption and missing-modality scenarios, with some methods further compromising model trustworthiness.

*Concept-based explanations* offer a promising approach for explaining the predictions of deep neural networks in terms of high-level, human-understandable concepts. However, existing methods either do not establish a causal connection between the concepts and model predictions or are limited in expressivity and only able to infer causal explanations involving single concepts. At the same time, the parallel line of work on *formal abductive and contrastive explanations* computes the minimal set of input features causally relevant for model outcomes but only considers low-level features such as pixels. Merging these two threads, in this work, we propose the notion of *concept-based abductive and contrastive explanations* that capture the minimal sets of high-level concepts causally relevant for model outcomes. We then present a family of algorithms that enumerate all minimal explanations while using *concept erasure* procedures to establish causal relationships. By appropriately aggregating such explanations, we are not only able to understand model predictions on individual images but also on collections of images where the model exhibits a user-specified, common *behavior*. We evaluate our approach on multiple models, datasets, and behaviors, and demonstrate its effectiveness in computing helpful, user-friendly explanations.

We introduce Recursive Agent Optimization (RAO), a reinforcement learning approach for training recursive agents: agents that can spawn and delegate sub-tasks to new instantiations of themselves recursively. Recursive agents implement an inference-time scaling algorithm that naturally allows agents to scale to longer contexts and generalize to more difficult problems via divide-and-conquer. RAO provides a method to train models to best take advantage of such recursive inference, teaching agents when and how to delegate and communicate. We find that recursive agents trained in this way enjoy better training efficiency, can scale to tasks that go beyond the model's context window, generalize to tasks much harder than the ones the agent was trained on, and can enjoy reduced wall-clock time compared to single-agent systems.

Supervised fine-tuning (SFT) induces new behaviors in large language models, yet imposes no structural constraint on how these behaviors are distributed within the model. Existing behavior interpretation methods, such as circuit attribution approaches, identify sparse subnetworks correlated with SFT-induced behaviors post-hoc. However, such correlations do not imply *causal necessity*, limiting the ability to selectively control SFT-induced behaviors at inference time. We pursue an alternative by asking: can an SFT-induced behavior be deliberately compressed into a sparse, mechanistically necessary subnetwork, termed a *carrier*, while remaining controllable at inference time without weight modification? We propose (a) **Loss-Constrained Dual Descent (LCDD)**, which constructs such carriers by jointly optimizing routing masks and model weights under an explicit utility budget, and (b) **SFT-Eraser**, a soft prompt optimized via activation matching on extracted carrier channels, to reverse the SFT-induced behavior. Across safety, fixed-response, and style behaviors on multiple model families, LCDD yields sparse carriers that preserve target behaviors while enabling strong reversion when triggered by SFT-Eraser. Ablations further establish that the sparse structure is the key precondition for reversal: the same trigger optimization fails on standard SFT models, confirming that structure rather than trigger design is the operative factor. These results provide direct evidence that the learned carriers are causally necessary for the behaviors, pointing to a new direction for systematically localizing and selectively suppressing SFT-induced behaviors in deployed models.

Classical generative adversarial networks (GANs) have been applied to generate adversarial network traffic capable of attacking intrusion detection systems, but they suffer from shortcomings such as the need for large amounts of high-dimensional datasets, mode collapse, and high computational overhead. In this work, we propose a hybrid quantum-classical GAN (QC-GAN) framework where a variational quantum generator is used to generate synthetic network traffic flows mimicking malicious traffic using latent representations. Instead of sampling classical noise vectors, we encode the latent vector (the hidden features) as a quantum state, which is the basis for claiming more expressive latent representations and reducing computational overhead. A classical discriminator will be trained on real-world datasets (UNSW-NB15) and the proposed QC-GAN-generated fake network flows. In this configuration, the generator aims to minimize the discriminator's ability to distinguish real from fake traffic, while the discriminator aims to maximize its classification accuracy, in an iterative manner. In our attack model, we assume that the attacker is a state actor with access to limited quantum computing power, whereas the discriminator is chosen to be classical, as will likely be the case for most end users and organizations. We test the generated flows using classical intrusion detection system (IDS) models, such as a random forest classifier and a convolutional neural network-based classifier, for their ability to bypass the detection process. This work aims to highlight the possibilities of quantum machine learning as a means of generating advanced attack flows and stress testing classical IDS. Lastly, we further evaluate how hardware-based noise affects these attacks to offer a new perspective on IDS, highlighting the need for a quantum resilient defense system.

Modern sensors generate rich, high-fidelity data, yet applications operating on wearable or remote sensing devices remain constrained by bandwidth and power budgets. Standardized codecs such as JPEG and MPEG achieve efficient trade-offs between bitrate and perceptual quality but are designed for human perception, limiting their applicability to machine-perception tasks and non-traditional modalities such as spatial audio arrays, hyperspectral images, and 3D medical images. General-purpose compression schemes based on scalar quantization or resolution reduction are broadly applicable but fail to exploit inherent signal redundancies, resulting in suboptimal rate-distortion performance. Recent generative neural codecs, or tokenizers, model complex signal dependencies but are often over-parameterized, data-hungry, and modality-specific, making them impractical for resource-constrained environments. We introduce a Lightweight, Versatile, and Asymmetric neural codec architecture (LiVeAction), that addresses these limitations through two key ideas. (1) To reduce the complexity of the encoder to meet the resource constraints of the execution environments, we impose an FFT-like structure and reduce the overall size and depth of the neural-network-based analysis transform. (2) To allow arbitrary signal modalities and simplify training, we replace adversarial and perceptual losses with a variance-based rate penalty. Our design produces codecs that deliver superior rate-distortion performance compared to state-of-the-art generative tokenizers, while remaining practical for deployment on low-power sensors. We release our code, experiments, and python library at https://github.com/UT-SysML/liveaction .

Symbolic music datasets with matched scores and performances are essential for many music information retrieval (MIR) tasks. Yet, existing resources often cover a narrow range of composers, lack performance variety, omit note-level alignments, or use inconsistent naming formats. This work presents PianoCoRe, a large-scale piano MIDI dataset that unifies and refines major open-source piano corpora. The dataset contains 250,046 performances of 5,625 pieces written by 483 composers, totaling 21,763 h of performed music. PianoCoRe is released in tiered subsets to support different applications: from large-scale analysis and pre-training (PianoCoRe-C and deduplicated PianoCoRe-B) to expressive performance modeling with note-level score alignment (PianoCoRe-A/A*). The note-aligned subset, PianoCoRe-A, provides the largest open-source collection of 157,207 performances aligned to 1,591 scores to date. In addition to the dataset, the contributions are: (1) a MIDI quality classifier for detecting corrupted and score-like transcriptions and (2) RAScoP, an alignment refinement pipeline that cleans temporal alignment errors and interpolates missing notes. The analysis shows that the refinement reduces temporal noise and eliminates tempo outliers. Moreover, an expressive performance rendering model trained on PianoCoRe demonstrates improved robustness to unseen pieces compared to models trained on raw or smaller datasets. PianoCoRe provides a ready-to-use foundation for the next generation of expressive piano performance research.

Large language model (LLM)-based Multi-agent systems (MAS) have shown promise in tackling complex collaborative tasks, where agents are typically orchestrated via role-specific prompts. While the quality of these prompts is pivotal, jointly optimizing them across interacting agents remains a non-trivial challenge, primarily due to the misalignment between local agent objectives and holistic system goals. To address this, we introduce MASPO, a novel framework designed to automatically and iteratively refine prompts across the entire system. A core innovation of MASPO is its joint evaluation mechanism, which assesses prompts not merely by their local validity, but by their capacity to facilitate downstream success for successor agents. This effectively bridges the gap between local interactions and global outcomes without relying on ground-truth labels. Furthermore, MASPO employs a data-driven evolutionary beam search to efficiently navigate the high-dimensional prompt space. Extensive empirical evaluations across 6 diverse tasks demonstrate that MASPO consistently outperforms state-of-the-art prompt optimization methods, achieving an average accuracy improvement of 2.9. We release our code at https://github.com/wangzx1219/MASPO.

Sign-based optimization algorithms, such as SignSGD and Muon, have garnered significant attention for their remarkable performance in training large foundation models. Despite this empirical success, we still lack a theoretical understanding of when and why these sign-based methods outperform vanilla SGD. The core obstacle is that under standard smoothness and finite variance conditions, SGD is known to be minimax optimal for finding stationary points measured by $\ell_2$-norms, thereby fundamentally precluding any complexity gains for sign-based methods in standard settings. To overcome this barrier, we analyze sign-based optimizers leveraging $\ell_1$-norm stationarity, $\ell_\infty$-smoothness, and a separable noise model, which can better capture the coordinate-wise nature of signed updates. Under this distinct problem geometry, we derive matched upper and lower bounds for SignSGD and explicitly characterize the problem class in which SignSGD provably dominates SGD. Specifically, we compare the upper bound of SignSGD with the lower bound of SGD, illustrating that SignSGD effectively reduces the complexity by a factor of $d$ under sparse noise, where $d$ is the problem dimension. Furthermore, we elevate this framework to the matrix domain, providing an equivalent optimal lower bound for the Muon optimizer, proving that extending the sign operator to matrices preserves this optimal scaling with dimensionality. Finally, we bridge our theoretical bounds to practice, demonstrating that the theoretical superiority of SignSGD accurately predicts its faster convergence during the pretraining of a 124M parameter GPT-2 model.

Bayesian model calibration is central to digital twins and computer experiments, as it aligns model outputs with field observations by estimating calibration parameters and correcting systematic model bias. Classical Bayesian calibration introduces latent parameters and a discrepancy function to capture bias, but suffers from parameter-discrepancy confounding and is typically formulated as an offline procedure under a stationary data-generating assumption. These limitations are restrictive in modern digital twin applications, where systems evolve over time and may exhibit both gradual drift and abrupt regime shifts. While data assimilation methods enable sequential updates, they generally do not explicitly model systematic bias and are not robust to abrupt changes. We propose Bayesian Recursive Projected Calibration (BRPC), an online Bayesian calibration framework for streaming data under simulator mismatch and nonstationarity. BRPC extends projected calibration to the online setting through a two-stage filtering procedure: first, unconditional filtering of the calibration parameters, followed by conditional filtering of the model discrepancy function given the estimated calibration parameters, which mitigates parameter–discrepancy confounding, while the online filtering enables bias-aware adaptation under gradual system evolution. To handle abrupt changes, we integrate BRPC with restart mechanisms that detect regime shifts and reset the calibration process, yielding a unified approach to mixed nonstationarity. We provide theoretical analysis, including a tracking error bound of the model discrepancy estimate under gradual evolution, given accurate calibration parameter estimates and false-alarm and detection behavior of restart mechanisms. Empirical results on synthetic and plant-simulation benchmarks demonstrate BRPC outperforms the state-of-the-art approaches.

Despite the prevalence of the attention sink phenomenon in Large Language Models (LLMs), where initial tokens disproportionately monopolize attention scores, its structural origins remain elusive. This work provides a mechanistic explanation for this phenomenon. First, we trace its root to the value aggregation process inherent in self-attention, which induces a systematic variance discrepancy. We further demonstrate that this discrepancy is drastically amplified by the activation of super neurons within Feed-Forward Network (FFN) layers. Specifically, the channel-sparse down-projections trigger a dimension disparity of the first-token representation, necessitating the formation of attention sinks as a structural anchor. Then, we validate this causal chain through two controlled interventions: (i) isolating the aggregation effect via attention mask modifications and (ii) amplifying the variance of targeted token representations. Both interventions can replicate attention sinks at arbitrary positions. Our mechanistic understanding offers a foundation for the systematic control of sink formation. Finally, as a proof of concept, we propose head-wise RMSNorm, an architectural modification that stabilizes value aggregation outputs during pre-training. Our experiments demonstrate that restoring statistical parity across positions significantly accelerates convergence.

Sparse Autoencoders (SAEs) have become an important tool in mechanistic interpretability, helping to analyze internal representations in both Large Language Models (LLMs) and Vision Transformers (ViTs). By decomposing polysemantic activations into sparse sets of monosemantic features, SAEs aim to translate neural network computations into human-understandable concepts. However, common architectures such as TopK SAEs rely on a fixed sparsity level. They enforce the same number of active features (K) across all inputs, ignoring the varying complexity of real-world data. Natural data often lies on manifolds with varying local intrinsic dimensionality, meaning the number of relevant factors can change significantly across samples. This suggests that a fixed sparsity level is not optimal. Simple inputs may require only a few features, while more complex ones need more expressive representations. Using a constant K can therefore introduce noise in simple cases or miss important structure in more complex ones. To address this issue, we propose SoftSAE, a sparse autoencoder with a Dynamic Top-K selection mechanism. Our method uses a differentiable Soft Top-K operator to learn an input-dependent sparsity level k. This allows the model to adjust the number of active features based on the complexity of each input. As a result, the representation better matches the structure of the data, and the explanation length reflects the amount of information in the input. Experimental results confirm that SoftSAE not only finds meaningful features, but also selects the right number of features for each concept. The source code is available at: https://github.com/St0pien/SoftSAE.

Transformers have demonstrated remarkable in-context learning (ICL) capabilities. The strong ICL performance of transformers is commonly believed to arise from their ability to implicitly execute certain algorithms on the context, thereby enhancing prediction and generation. In this work, we investigate how transformers with softmax attention perform in-context learning on linear classification data. We first construct a class of multi-layer transformers that can perform in-context logistic regression, with each layer exactly performing one step of normalized gradient descent on an in-context loss. Then, we show that our constructed transformer can be obtained through (i) training a single self-attention layer supervised by one-step gradient descent, and (ii) recurrently applying the trained layer to obtain a looped model. Training convergence guarantees of the self-attention layer and out-of-distribution generalization guarantees of the looped model are provided. Our results advance the theoretical understanding of ICL mechanism by showcasing how softmax transformers can effectively act as in-context learners.

Randomized controlled trials typically assume that prognostic covariates are known and available at no cost. In practice, obtaining high-dimensional pretreatment data is costly, forcing a trade-off between covariate-adaptive precision and a measurement budget. We introduce Dynamic Adaptive Rerandomization via Thompson Sampling (DARTS), which treats covariate acquisition as a sequential optimization problem embedded within a design-based causal inference task. A budgeted combinatorial Thompson sampler learns which covariates are most prognostic across successive batches; selected covariates then drive rerandomization and regression adjustment to reduce batch-level average treatment effect variance. Our primary theoretical contribution is a decoupling result: adaptive covariate selection based on past batches preserves batch-level randomization validity, and the cumulative inverse-variance weighted estimator achieves at least nominal asymptotic coverage. We further derive a Bayes risk bound for the acquisition layer that matches the minimax lower bound up to logarithmic factors. Empirically, DARTS systematically concentrates the budget on informative features, significantly closing the efficiency gap to oracle designs while maintaining strict inferential validity.

Evaluating and predicting the performance of large language models (LLMs) in multi-turn conversational settings is critical yet computationally expensive; key events—e.g., jailbreaks or successful task completion by an agent—often emerge only after repeated interactions. These events might be rare and, under any feasible computational budget, remain unobserved. Recent conformal survival frameworks construct reliable lower predictive bounds (LPBs) on the number of iterations to trigger the event of interest, but rely on static budget allocation that prohibits adaptivity in multi-turn setups. To address this, we introduce Dynamic Allocation via PRojected Optimization (DAPRO), a theoretically valid dynamic budget allocation framework for bounding the time-to-event in multi-turn LLM interactions. We prove that DAPRO satisfies the expected budget constraint and provides distribution-free, finite-sample coverage guarantees without requiring the conditional independence between censoring and event times assumed by prior conformal survival approaches. A key theoretical contribution is a novel coverage bound that scales with the square root of the mean censoring weight over only a subset of the samples rather than the worst-case weight, yielding tighter guarantees than prior work. Furthermore, DAPRO can be employed to obtain unbiased estimates of population-level evaluation metrics, such as the jailbreak rate, under limited computing resources. Comprehensive experiments across agentic task success, LLM jailbreaks, toxic content generation, and RAG hallucinations demonstrate that DAPRO achieves coverage closer to the nominal level with lower variance than static baselines, while not exceeding the budget constraint in expectation. Project website: https://shai128.github.io/dapro/

Weight decay is widely used as a regularizer in large language models, yet its precise role in shaping Transformer loss landscapes remains theoretically underexplored. This paper provides the first rigorous functional-analytic characterization of the standard Transformer objective–cross-entropy loss with $L^2$ regularization–by proving it satisfies Villani's criteria for coercive energy functions. Specifically, we show that the regularized loss $\mathcal{F}$ is infinitely differentiable, grows at least quadratically, has Gaussian-integrable tails, and satisfies the differential growth condition $-\Delta\mathcal{F} + \tfrac{1}{s}\|\nabla\mathcal{F}\|^{2} \to \infty$ as $\|\theta\| \to \infty$ for all $s>0$. From this structure, we derive explicit log-Sobolev and Poincaré constants $C_{\mathrm{LS}} \leq \lambda^{-1} + d/\lambda^{2}$, linking the regularization strength $\lambda$ and model dimension $d$ to finite-time convergence guarantees for noisy stochastic gradient descent and PAC-Bayesian generalization bounds that tighten with increasing $\lambda$. To validate our theory, we introduce a scalable Villani diagnostic $\Psi_s(\theta) = -\Delta \mathcal{F} + s^{-1}\|\nabla \mathcal{F}\|^2$ and estimate it efficiently using Hutchinson trace probes in models with over 100M parameters. Experiments on GPT-Neo-125M across Penn Treebank and WikiText-103 confirm the predicted quadratic growth of $\Psi_s$, spectral inflation of the Hessian, and exponential convergence behavior consistent with our log-Sobolev analysis. These results demonstrate that weight decay not only improves generalization empirically but also establishes the mathematical conditions required for fast Langevin mixing and theoretically grounded curvature-aware optimization in deep learning.

Self-distillation (SD) offers a promising path for adapting large language models (LLMs) without relying on stronger external teachers. However, SD in autoregressive LLMs remains challenging because self-generated trajectories are free-form, correctness is task-dependent, and plausible rationales can still provide unstable or unreliable supervision. Existing methods mainly examine isolated design choices, leaving their effectiveness, roles, and interactions unclear. In this paper, we propose UniSD, a unified framework to systematically study self-distillation. UniSD integrates complementary mechanisms that address supervision reliability, representation alignment, and training stability, including multi-teacher agreement, EMA teacher stabilization, token-level contrastive learning, feature matching, and divergence clipping. Across six benchmarks and six models from three model families, UniSD reveals when self-distillation improves over static imitation, which components drive the gains, and how these components interact across tasks. Guided by these insights, we construct UniSDfull, an integrated pipeline that combines complementary components and achieves the strongest overall performance, improving over the base model by +5.4 points and the strongest baseline by +2.8 points. Extensive evaluation highlights self-distillation as a practical and steerable approach for efficient LLM adaptation without stronger external teachers.

Watermark radioactivity testing type of methods can detect whether a model was trained on watermarked documents, and have become key tools for protecting data ownership in the fine-tuning of large language models (LLMs). Existing works have proved their effectiveness in centralized LLM fine-tuning. However, this type of method faces several challenges and remains underexplored in federated learning (FL), a widely-applied paradigm for fine-tuning LLMs collaboratively on private data across different users. FL mainly ensures privacy through secure aggregation (SA), which allows the server to aggregate updates while keeping clients' updates private. This mechanism preserves privacy but makes it difficult to identify which client trained on watermarked documents. In this work, we propose FedAttr, a new client-level attribution protocol for FL. FedAttr identifies which clients trained on watermarked data via a paired-subset-difference mechanism, while preserving the privacy guarantees of SA and FL performance. FedAttr proceeds in three steps: (i) estimate each client's update by differencing two SA queries, (ii) score the estimate with the watermark detector via differential scoring, and (iii) combine scores across rounds via Stouffer method. We theoretically show that FedAttr produces an unbiased estimator of each client's update with bounded mutual information leakage (i.e., $O(d^*/N)$ per-round update). Moreover, FedAttr empirically achieves 100% TPR and 0% FPR, outperforming all baselines by at least 44.4% in TPR or 19.1% in FPR, with only 6.3% overhead relative to FL training time. Ablation studies confirm that FedAttr is robust to protocol parameters and configurations.

Robust embodied navigation relies on complementary sensory cues. However, high-quality and well-aligned multi-modal data is often difficult to obtain in practice. Training a monolithic model is also challenging as rich multi-modal inputs induce complex representations and substantially enlarge the policy space. Cross-modal collaboration among lightweight modality-specialized agents offers a scalable paradigm. It enables flexible deployment and parallel execution, while preserving the strength of each modality. In this paper, we propose CRONA, a Multi-Agent Reinforcement Learning (MARL) framework for Cross-Modal Navigation. CRONA improves collaboration by leveraging control-relevant auxiliary beliefs and a centralized multi-modal critic with global state. Experiments on visual-acoustic navigation tasks show that multi-agent methods significantly improve performance and efficiency over single-agent baselines. We find that homogeneous collaboration with limited modalities is sufficient for short-range navigation under salient cues; heterogeneous collaboration among agents with complementary modalities is generally efficient and effective; and navigation in large, complex environments requires both richer multi-modal perception and increased model capacity.

Retargeting human kinematic reference motion onto a robot's morphology remains a formidable challenge. Existing methods often produce physical inconsistencies, such as foot sliding, self-collisions, or dynamically infeasible motions, which hinder downstream imitation learning. We propose a bilevel optimization framework that jointly adapts reference motions to a robot's morphology while training a tracking policy using reinforcement learning. To make the optimization tractable, we derive an approximate gradient for the upper-level loss. Our framework requires only a sparse set of semantic rigid-body correspondences and eliminates the need for manual tuning by identifying optimal values for a parameterization expressive enough to preserve characteristic motion across different embodiments. Moreover, by integrating retargeting directly with physics simulation, we produce physically plausible motions that facilitate robust imitation learning. We validate our method in simulation and on hardware, demonstrating challenging motions for morphologies that differ significantly from a human, including retargeting onto a quadruped.

Contrastive language-image pretraining (CLIP) suffers from two structural weaknesses: the symmetric InfoNCE loss discards the relative ordering among unmatched in-batch pairs, and global pooling collapses the visual representation into a semantic bottleneck that is poorly sensitive to fine-grained local structure. RANKCLIP partially addresses the first issue with a list-wise Plackett-Luce ranking-consistency loss, but its model is strictly first-order and inherits the second weakness untouched. We propose DINORANKCLIP, a pretraining framework that addresses both jointly. Our principal contribution is injecting a frozen DINOv3 teacher into the contrastive trunk through a dual-branch lightweight student and a multi-scale fusion module with channel-spatial attention, a self-attention refiner, and a conflict-aware gate that preserves the cross-modal alignment up to first order. Complementarily, we introduce a high-order Plackett-Luce ranking model in which the per-position utility is augmented with attention-parameterised pairwise and tuple-wise transition terms; the family contains CLIP and RANKCLIP as nested zero-order and first-order special cases, and the optimal order on every benchmark is $R^*=3$. The full empirical study – order sweep, Fine-grained Probe on five datasets, four-node Modality-Gap analysis, six-variant Fusion ablation – fits in 72 hours on a single eight-GPU H100 node and trains entirely on Conceptual Captions 3M. DINORANKCLIP consistently outperforms CLIP, CyCLIP, ALIP, and RANKCLIP under matched compute, with the largest relative gains on the fine-grained and out-of-distribution evaluations that most directly stress local structural reasoning.

We introduce a new strategy for compositional neural surrogates for radiation-matter interactions, a key task spanning domains from particle physics through nuclear and space engineering to medical physics. Exploiting the locality and the Markov nature of particle interactions, we create a next-particle prediction kernel using hybrid discrete-continuous transformer models based on Riemannian Flow Matching on product manifolds. The model generates variable-sized typed sets of particles and radiation side effects that are the result of the interaction of an incident particle with a material volume. The resulting kernel can be composed to simulate unseen large-scale material distributions in a zero-shot manner. Unlike mechanistic simulators, our model is designed to be differentiable, provides tractable likelihoods for future downstream applications. A significant computational speed-up on GPU compared to CPU-bound mechanistic simulation is observed for single-kernel execution. We evaluate the model at the kernel level and demonstrate predictive stability over multi-round autoregressive rollouts. We additionally release a novel 20M-event radiation-matter interaction dataset for further research.

Graph Edit Distance (GED) is a fundamental, albeit NP-hard, metric for structural graph similarity. Recent neural graph matching architectures approximate GED by first encoding graphs with a Graph Neural Network (GNN) and then applying either a graph-level regression head or a matching-based alignment module. Despite substantial architectural progress, the role of encoder geometry in neural GED estimation remains poorly understood. In this paper, we develop a theoretical framework that connects encoder geometry to GED estimation quality for two broad classes of neural GED estimators: graph similarity predictors and alignment-based methods. On fixed graph collections, where the doubly-stochastic metric $d_{\mathrm{DS}}$ is comparable to GED, we show that graph-level bi-Lipschitz encoders yield controlled GED surrogates and improved ranking stability; for matching-based estimators, node-level bi-Lipschitz geometry propagates to encoder-induced alignment costs and the resulting optimized alignment objective. We instantiate this perspective using FSW-GNN, a bi-Lipschitz WL-equivalent encoder, as a drop-in replacement in representative neural GED architectures. Across representative baselines and benchmark datasets, the resulting geometry-aware variants significantly improve GED prediction and ranking metrics. A faithfulness case study of untrained encoders, together with ablations and transfer experiments, supports the view that these gains arise from improved representation geometry, positioning encoder geometry as a useful design principle for neural graph matching.

We propose a distributionally robust approach to learning hyperparameters (e.g., step sizes and momentum coefficients) for first-order methods in convex optimization. Given a dataset of problem instances, we minimize a Wasserstein distributionally robust version of the performance estimation problem (PEP). Our framework unifies two extremes. As the robustness radius vanishes, we recover classical learning to optimize (L2O), and as it grows we recover the PEP worst-case algorithm design problem. We solve the resulting problem with stochastic gradient descent, differentiating through the solution of an inner semidefinite program at each step. We prove high-probability bounds showing that the true risk of the learned algorithm is at most the in-sample L2O optimum plus a slack that shrinks with the sample size, and is no worse than the worst-case PEP bound. On logistic regression, LASSO, and linear programming examples, our learned algorithms achieve strong out-of-sample performance with certifiable robustness, outperforming both worst-case optimal and vanilla L2O baselines.

Modern learning systems represent perceptual signals with continuous vectors, but comparison, retrieval, memory, alignment, and reasoning are often symbolic. In language, tokens provide this interface; for speech and audio, it must be learned. Existing audio tokenizers rely on local quantization, clustering, or reconstruction, leaving sequence consistency, compactness, length, termination, and edit geometry only indirectly controlled. We introduce PairAlign, a framework for compact audio tokenization through autoregressive self-alignment. An encoder maps speech to a continuous condition, and an autoregressive decoder emits tokens from BOS to EOS. Given two content-preserving views, PairAlign derives a canonical anchor target and trains both views to predict it, with unrelated in-batch targets as competing sequences. It first learns an autoregressive bridge from VQ targets and then transitions to EMA-teacher self-alignment with grounding and anti-collapse controls. On 3 s speech, PairAlign produces shorter, non-degenerate sequences while retaining ordered paired-view consistency. On the TIMIT retrieval archive, it operates at 8.28 tokens/s, reducing archive token count by 70.65% and the edit-distance work proxy by 91.87% relative to Stage I. Positive-negative probes show strong separation across phone-disjoint, trigram-disjoint, and temporally rearranged negatives, while rate-controlled post-hoc BPE does not recover the same compactness-consistency operating point. These results expose a rate-granularity trade-off: PairAlign does not uniformly outperform denser tokenizers on every local metric, but provides a lower-rate symbolic interface preserving ordered and relational structure. Conceptually, PairAlign follows JEPA-style predictive learning by predicting an abstract target rather than reconstructing the input; here, the target is a learned variable-length symbolic sequence.

Graph representation learning (GRL) has evolved from topology-only graph embeddings to task-specific supervised GNNs, and more recently to reusable representations and graph foundation models (GFMs). However, existing evaluations mainly measure clean transfer, adaptation, and task coverage. It remains unclear whether GRL methods stay reliable when deployment stresses affect graph signals, graph contexts, label support, structural groups, or predictive evidence. We introduce GRL-Safety, a multi-axis safety evaluation benchmark for GRL. GRL-Safety evaluates twelve representative methods, spanning topology-only embedding methods, supervised GNNs, self-supervised graph models, and GFMs, on twenty-five graph datasets under standardized evaluation conditions while preserving method-native adaptation. The evaluation covers five safety axes: corruption robustness, OOD generalization, class imbalance, fairness, and interpretation, with per-axis and sub-condition reporting rather than a single aggregate score. Our analysis yields three cross-axis insights that can inspire future research. First, safety behavior is shaped by the interaction between representation design and the stressed graph factor, rather than by method family alone. Second, foundation-era methods show axis-specific strengths rather than broad safety dominance. Third, several deployment regimes remain difficult even for the best evaluated method, revealing capability gaps that require new robustness, adaptation, or training objectives beyond model selection. The benchmark, evaluation protocols, and code are available at: https://github.com/GXG-CS/GRL-Safety.

We identify and formalize an underexplored phenomenon in deep learning optimization: directional alignment and loss convergence can be decoupled. An optimizer can exhibit near-perfect directional consistency (cc_t -> 1, measured via consecutive gradient cosine similarity) while the loss remains high or decreases slowly. This observation reveals that existing optimizers such as Adam, SGD, and RMSprop lack explicit mechanisms to exploit temporal consistency in gradient directions, relying instead on magnitude-based signals that fail to distinguish plateaus, saddle points, and genuine convergence. Motivated by this, we introduce GONO (Gradient-Oriented Norm-Adaptive Optimizer), which adapts Adam's momentum coefficient beta_1 based on cc_t: amplifying momentum under directional consistency and suppressing it during oscillation. We prove GONO matches Adam's O(1/sqrt(T)) convergence rate and reduces exactly to Adam when the signal is uninformative. Empirically, cc_t achieves oscillation detection with F1=1.00 (vs. 0.45 for gradient norm), and GONO remains competitive with AdamW on MNIST (98.15%), CIFAR-10 (43.14%), and ResNet-18 (75.44%), establishing directional alignment as a theoretically grounded, practically actionable optimization signal. Code: https://github.com/victordaniel/gono-optimizer

The rapid expansion of the Internet of Things (IoT) and Industrial IoT (IIoT) has created a massive, heterogeneous attack surface that challenges traditional network security mechanisms. While Federated Learning (FL) offers a privacy-preserving alternative to centralized Intrusion Detection Systems (IDS), standard approaches struggle to generalize across diverse device behaviors and typically fail to utilize the vast amounts of unlabeled data present in realistic edge environments. To bridge these gaps, we propose CLAD, a holistic framework that seamlessly incorporates Clustered Federated Learning (CFL) with a novel Dual-Mode Micro-Architecture ($\text{DM}^2\text{A}$). This unified approach simultaneously tackles the two primary bottlenecks of IoT security: device heterogeneity and label scarcity. The $\text{DM}^2\text{A}$ component features a shared encoder followed by two branches, enabling joint unsupervised anomaly detection and supervised attack classification; this allows the framework to harvest intelligence from both labeled and unlabeled clients. Concurrently, the clustering component dynamically groups devices with congruent traffic patterns, preventing global model divergence. By carefully combining these elements, CLAD ensures that no data is discarded and distinct operational patterns are preserved. Extensive evaluations demonstrate that this integrated approach significantly outperforms state-of-the-art baselines, achieving a 30% relative improvement in detection performance in scenarios with 80% unlabeled clients, with only half the communication cost.

Many real-world problems require sequential decisions under uncertainty: when to inject or withdraw gas from storage, how to rebalance a pension portfolio each month, what temperature profile to run through a pharmaceutical reactor chain. Dynamic programming solves small instances exactly but scales exponentially in state dimensions. Black-box reinforcement learning handles high-dimensional states but trains slowly and produces no sensitivities. We introduce SNAPO (Smooth Neural Adjoint Policy Optimization), a framework that embeds a neural policy inside a known, differentiable simulator, replaces hard constraints with smooth approximations, and computes exact gradients of the objective with respect to all policy parameters and all inputs in a single adjoint pass. We demonstrate SNAPO on three domains: natural gas storage (training in under a minute, 365 forward curve sensitivities at no additional cost per sensitivity), pension fund asset-liability management (6.5x-200x sensitivity speedup over bump-and-revalue, scaling with the number of risk factors), and pharmaceutical manufacturing (cross-unit sensitivities through a 4-unit process chain, with 20 ICH Q8 regulatory sensitivities from 5 adjoint passes in 74.5 milliseconds). All sensitivities are produced by the same backward pass that trains the policy, at a cost proportional to one reverse pass regardless of how many sensitivities are computed.