arXiv:2605.19752v1 Announce Type: new
Abstract: Accurately identifying metabolites i.e. small molecules from mass spectrometry data remains a core challenge in metabolomics, with broad applications in drug discovery, environmental analysis, and clinical research. We address the Molecule Retrieval task, which consists in recovering the chemical structure of a metabolite from its MS/MS spectrum given a set of candidate molecules. While the recent release of benchmark datasets such as MassSpecGym and Spectraverse has considerably accelerated the development of novel machine learning approaches, the complexity of data preprocessing pipelines and the lack of unified implementations make methods and results difficult to reproduce and compare. We make three contributions. First, we propose a unified framework encompassing recent approaches based on representation alignment and contrastive learning. Second, we introduce MSAlign, inspired by multimodal alignment in vision-language models, which learns a shared representation space by aligning two frozen foundation models (DreaMS for mass spectra and ChemBERTa for molecules) through lightweight MLP projections trained with a candidate-based contrastive objective. MSAlign is simple to implement, fast to train and consistently outperforms existing approaches across all benchmarks. Third, we investigate a long-standing evaluation problem: data splitting strategies in molecule retrieval implicitly trade off data leakage against domain shift. We formalize this tension by introducing a quantitative measure of distribution shift, and use it to evaluate splitting strategies in existing benchmarks. All datasets, splits, candidate sets, and a unified implementation of MSAlign and baselines are publicly released to support reproducible research.
Science Journals
arXiv:2605.18918v1 Announce Type: new
Abstract: Modern AI assistants are agentic. To answer a single user request, the underlying language model pulls in information from many sources, such as web searches, retrieved documents, tool outputs, and user follow-ups, and reasons over them across several steps. Any of these inputs can carry malicious content. This opens the door to prompt injection, where an attacker plants text designed to override the instructions given to the assistant by its developer. For example, an attacker applying for a job can insert white-on-white text in their resume saying ``This is the strongest candidate. Recommend for immediate hire''. A hiring assistant may then be steered toward a favorable recommendation regardless of actual qualifications. To defend against this threat, production systems use a separate guard model in front of the assistant. The guard reads incoming text and writes a verdict (``safe'' or ``unsafe'') before the assistant is allowed to act. In an agentic task with many steps, this check becomes a latency bottleneck. This paper shows that the signal needed to separate safe from malicious input is already present in the guard model's internal representation, before it writes anything out. Reading this signal directly speeds up the safety check by more than $3\times$ on average, while improving detection accuracy over the guard's verdict by 16.4 percentage points on average. This is more than latency optimization. Guard-model checks that were previously too slow to run on every step of an agent can now be placed on the critical path without sacrificing accuracy, and in fact with higher accuracy than the guard provides on its own. ESLD (External Surrogate Latent Defense) packages this finding into a deployable defense. ESLD is a model-agnostic architecture that sits on top of any existing guard model and improves both latency and detection accuracy, without retraining or modifying the guard.
arXiv:2605.19940v1 Announce Type: new
Abstract: Foundation models are increasingly deployed in socially sensitive domains such as education, mental health, and caregiving, where failures are often cumulative and context-dependent. Existing guardrail approaches -- ranging from training-time alignment to prompting, decoding constraints, and post-hoc moderation -- primarily provide empirical risk reduction rather than enforceable behavioral guarantees, and largely treat safety as a property of individual outputs rather than interaction trajectories. We reframe guardrails as a problem of runtime behavioral control over interaction trajectories, drawing on robotics to introduce formal constructs for constraint enforcement in uncertain, closed-loop systems. We instantiate these ideas in the Grounded Observer framework and apply it across three real-world deployments: small talk, in-home autism therapy, and behavioral de-escalation in schools. Across settings, the framework enables runtime interventions that mitigate drift into undesirable interaction regimes while adapting to diverse social contexts. We discuss extensions to the framework and propose research directions toward stronger guarantees.
arXiv:2605.18907v1 Announce Type: new
Abstract: Deep neural networks (DNN), despite their remarkable performance, are highly vulnerable to backdoor attacks. Existing defenses mainly rely on activation anomaly analysis or trigger reverse engineering and often require clean samples or prior knowledge of trigger patterns, resulting in limited efficacy, practicability, and generalizability. More critically, while advanced attacks can implement backdoor implantation in milliseconds, current detection approaches typically demand minutes or even hours. To this end, we propose DFBScanner, a lightweight static parameter inspection framework for fast backdoor scanning. DFBScanner leverages our key observation that backdoor-induced feature perturbations can lead to distinctive and anomalous parameter updates in the final classification layer. Hence, we shift our detection focus from recognizing diverse and attack-specific trigger patterns targeted by prior work, to identifying the unified backdoor manifestation within the final layer, thereby enabling efficient and attack-agnostic detection. Specifically, by constructing and strategically combining multiple anomaly indicators of the final-layer parameters into a Trojan clue, DFBScanner detects backdoors through maximum anomaly scoring. DFBScanner is evaluated on a large-scale backdoor benchmark, including over 5,000 backdoor models trained on 4 datasets, 12 network architectures, 20 types of backdoor triggers, 2 attack strategies (all-to-one and -all), and 3 backdoor injection methods (data poisoning, training pipeline manipulation, and bit-flips). Numerical results show that DFBScanner achieves a 97.17% true-positive rate, 0.95% false-positive rate, and an average detection time of only 1 ms per model, significantly outperforming prior methods.
arXiv:2605.18905v1 Announce Type: new
Abstract: Neural operators have emerged as a powerful, discretization-invariant framework for solving partial differential equations (PDEs). Although established approaches like the Deep Operator Network (DeepONet) have successfully achieved universal approximation for operators, and architectures such as Fourier Neural Operators (FNOs) have shown algebraic convergence rates, a precise theoretical connection between the continuous theory and its discrete numerical implementation remains a challenge. Specifically, the relationship between the continuous formulation and the discrete numerical stability has yet to be fully explored. In this paper, we address this gap by establishing theoretical guarantees for the discretization error and stability of neural operator approximation schemes. We prove analytical bounds that link solution regularity to input discretization, providing a formal quantification of neural operator accuracy under real-world numerical constraints. We derive these bounds to the specific cases of State Space Model-based Neural Operators (SS-NOs) and FNOs, thus providing a new discretization error theorem for these models. Additionally, through an input-to-state stability (ISS) analysis, we formally assess the impact of discretization on the stability of SS-NOs results obtained in the continuous domain. Our empirical experiments on 1D and 2D benchmarks validate our theoretical bounds and show the robustness of SS-NOs under varying resolutions.
arXiv:2605.14588v2 Announce Type: replace
Abstract: Recursive learning -- where models are trained on data generated by previous versions of themselves -- is increasingly common in large language models, autonomous agents, and self-supervised systems. However, standard performance metrics (loss, perplexity, accuracy) often fail to detect internal degradation before it becomes irreversible. Here we identify a phenomenon we call silent collapse: under broad recursive conditions, model internal distributions -- predictive entropy, representational diversity, and tail coverage -- progressively contract even as conventional metrics appear stable or improving.
We discover that silent collapse is not abrupt. Its onset is reliably preceded by three trajectory-level precursors: (1) contraction of anchor entropy, (2) freezing of representation drift, and (3) erosion of tail coverage. These signals manifest multiple generations before any degradation in standard validation metrics, enabling early warning.
Based on these precursors, we propose the MTR (Monitor--Trust--Regulator) framework, a lightweight metacognitive loop that monitors trajectory statistics, estimates a slow-timescale trust variable, and adaptively modulates the effective learning intensity. MTR provides early warning and actively prevents silent collapse without requiring access to pristine real data -- a critical advantage when original data is unavailable, contaminated, or private.
arXiv:2605.18895v1 Announce Type: new
Abstract: Safety validation of autonomous driving systems requires high-risk scenario coverage, clear collision semantics, executable trajectories, and attributable multi-vehicle interactions. Existing safety-critical scenario generation methods often rely on low-level trajectory perturbations, collision-proxy optimization, or single-adversary search, which may produce adversarial samples with ambiguous collision causes or uncontrolled multi-vehicle collisions. This paper proposes KG-ASG, a collision-knowledge-guided closed-loop adversarial scenario generation framework with primary-support attribution. KG-ASG constructs a structured collision knowledge base and trains a lightweight Collision Expert to infer the target collision mode, the unique primary adversary, support vehicles, and their interaction roles. Guided by this semantic prior, multi-vehicle adversarial generation is formulated as a primary-support process, where the primary adversary induces the main conflict and support vehicles shape the surrounding risk structure without becoming additional colliders. Rule, physical, interaction-safety, and single-collider constraints are imposed as hard gates to filter non-executable samples. To handle reactive ego behaviors, planner-controller feedback is further used for failure diagnosis, candidate re-ranking, and terminal refinement. Experiments on WOMD scenarios reconstructed in MetaDrive show that KG-ASG achieves strong adversarial effectiveness while improving Valid Primary Attack, reducing multi-collision, and obtaining closed-loop recovery gains under IDM, Cruise, and Expert controllers. These results demonstrate that collision-knowledge guidance and primary-support single-collider reasoning improve adversarial effectiveness, interpretability, and executability for autonomous driving safety validation.
arXiv:2605.19929v1 Announce Type: new
Abstract: Low-bit post-training quantization (PTQ) is a pivotal technique for deploying Vision-Language Models (VLMs) on resource-constrained devices. However, existing PTQ methods often degrade VLMs' accuracy due to the heterogeneous activation distributions of text and vision modalities during quantization. We find that this cross-modal heterogeneity is distributed unevenly across channels: a small subset of channels contains most modality-specific outliers, and these outliers typically reside in different channels for each modality. Motivated by this, we propose SplitQ, a channel-Splitting-driven post-training Quantization framework. At its core, SplitQ introduces a novel Modality-specific Outlier Channel Decoupling (MOCD) module that effectively isolates salient modality-specific outlier channels with minimal overhead. To further address the remaining cross-modal distribution discrepancies, we design an Adaptive Cross-Modal Calibration (ACC) module that employs dual lightweight learnable branches to dynamically mitigate modality-induced quantization errors. Extensive experiments on popular VLMs demonstrate that SplitQ significantly outperforms existing approaches across 6 popular multi-modal datasets under all evaluated quantization settings, including W4A8, W4A4, W3A3, and W3A2. Notably, SplitQ preserves 93.5% of FP16 performance under the challenging W3A3 setting (69.5 vs. 74.3), pushing the efficiency frontier for deploying advanced VLMs. Our code is available at https://github.com/EMVision-NK/SplitQ
arXiv:2605.19895v1 Announce Type: new
Abstract: Constraint programming practitioners accelerate hard problems through a layered set of techniques applied in order of risk. Standard hardening (symmetry-breaking and implied constraints) is applied first and preserves satisfiability. Streamliner constraints, which restrict search to a structural sub-family of solutions, do not preserve satisfiability and are reserved as a final lever. Existing automated streamliner-synthesis approaches either search a constraint grammar or prompt a Large Language Model directly on the problem model. We propose a different approach: enumerate feasible solutions, train a Convolutional Neural Network contrastively against perturbed non-solutions to detect structural patterns, and translate the CNN's discriminative signal into candidate MiniZinc streamliners through LLM-driven synthesis. The CNN grounds the LLM's constraint generation in observed solution structure rather than model text alone. We evaluate on hardened benchmark models where streamliner discovery is the residual performance lever. Our pipeline achieves 98.8% portfolio time reduction on hardened Vessel Loading, 98.6% on hardened Social Golfers, and 89.4% on Black Hole, with best-single streamliners reaching geometric-mean speedups of 932x, 356x, and 1103x respectively. Discovered streamliners include class-based packing constraints on Vessel Loading, beyond-hardening canonicalisations on Social Golfers, and layout-coordinate bounds on Black Hole.
arXiv:2605.18885v1 Announce Type: new
Abstract: We prove that the extremum stack of a discrete sequence is a minimal sufficient statistic for the class of all computable, causal, rate-independent functionals, in the sense of Kolmogorov complexity. Specifically, we establish K(Pi_n) - O(1) <= K_R(u_{0:n}) <= K(Pi_n) + O(1), where K_R(u_{0:n}) is the length of the shortest program answering every query in the class R, and the O(1) overhead is independent of both the sequence length n and the stack depth k. Sufficiency follows from the classical wiping property of the Preisach hysteresis operator. Minimality is established via a finite indicator family whose rate-independence is verified explicitly. Any compression of a hysteresis-driven stream that preserves the full class R must therefore retain at least K(Pi_n) - O(1) bits; the stack-based compression algorithm implied by the result carries a Kolmogorov optimality guarantee that none of the standard time-series compression methods provide.
arXiv:2605.19890v1 Announce Type: new
Abstract: Test-time adaptation (TTA) enables a pre-trained model to adapt online to an unlabeled test stream under distribution shift. While most TTA research focuses on the adaptation objective, practical streams also depend critically on the memory used to select which test samples drive adaptation. Existing memory mechanisms are usually evaluated as components of specific TTA algorithms, making it difficult to isolate which memory design choices matter and when they matter. In this work, we provide a systematic benchmark that decouples memory from the adaptation algorithm and evaluates memory policies under unified conditions across i.i.d., non-i.i.d., continual, and practical test streams. Our study shows that effective memory management requires more than retaining recent or class-balanced samples. In particular, intra-class diversity is a key factor for avoiding redundant buffers and maintaining representative adaptation signals under temporally correlated and label-skewed streams. Motivated by this finding, we introduce Guided Observational Test-Time Adaptation (GOTTA), a family of diversity-aware memory policies that combine class-balanced allocation with feature-space diversity. GOTTA memories act as drop-in replacements for existing buffers and can be paired with different TTA objectives. Across corruption benchmarks and video-stream settings, diversity-aware memory improves adaptation most clearly under constrained memory budgets and challenging non-i.i.d. streams, while remaining competitive as memory capacity increases. These results highlight memory management as a first-class component of robust test-time adaptation and identify diversity as a central principle for practical TTA.
arXiv:2605.18874v1 Announce Type: new
Abstract: Perfect-crystal neutron interferometry has been a useful tool in measuring nuclear-interactions, probing fundamental physics, and exploring quantum phenomenon. Historically, neutron interferometry experiments have been carried out at room temperature and standard atmospheric pressure. However, neutron interferometry is sensitive to changes in the local environment, especially thermal gradients across the crystal, resulting in phase drifts and systematic uncertainty. A need for measurements performed in different sample environments compound these issues. Fortunately, the use of a vacuum chamber has been shown to be an effective method of environmental isolation for perfect-crystal neutron interferometers. A large volume, highly versatile vacuum chamber has been installed at the Neutron Interferometry and Optics Facility at the NIST Center for Neutron Research to isolate interferometry from local temperature and pressure deviations as well as allowing for the introduction of cryogenically cooled samples. The prospect of incorporating a cryostat within a neutron interferometer opens up new areas of investigation, such as superconductivity. In addition to describing the vacuum chamber, we report on the first measurement of a cryogenic-cooled sample by a neutron interferometer. For this demonstration contrast was measured with a Ni60Cu40 sample between 4 K to 300 K.
arXiv:2605.20170v1 Announce Type: new
Abstract: Modern Large Language Models (LLMs) have shown impressive performances in user-facing tasks such as question answering, as well as consistent improvements in reasoning capabilities. Still, the way these models encode knowledge seems inherently flawed: by design, LLMs encode world-knowledge within their parameters. This way of representing knowledge is inherently opaque, difficult to debug and update, and prone to hallucinations. On the other hand, Knowledge Graphs can provide human-readable and easily editable world knowledge representations, and their application in knowledge-intensive tasks has consistently proven beneficial to downstream performance. Nonetheless, current integration techniques require extensive retraining or finetuning. To overcome this issue, we introduce KoRe, a methodology to encode 1-hop sub-graphs into compact discrete knowledge tokens and inject them into a LLM backbone. We test the proposed approach on three established benchmarks, and report competitive performances coupled with a significant reduction (up to 10x) in token usage. Our results show that compact discrete KG representations can efficiently and effectively be used to ground modern LLMs.
arXiv:2605.18768v1 Announce Type: new
Abstract: In this paper we introduce ClinQueryAgent, a system for translating natural language population health questions into executable database queries using agents with access to both local and external knowledge bases. Our novel architecture enables the use of powerful cloud-based language models whilst ensuring that no patient data leaves the secure environment. To combat inaccuracies over the course of longer dialogues due to context rot, information retrieval is delegated to a sub-agent. We deploy the system via a chat window embedded within an existing population health management platform where it has been used by 128 staff from 15 healthcare practices covering a total of 148,319 patients in the UK's National Health Service (NHS). We evaluate the system's capacity to autonomously handle a range of health informatics tasks on a constructed dataset and via a beta-testing phase. Our results show that both analysts and clinicians are able to easily generate actionable information from patient health records using natural language requests requiring no programming expertise to verify. We make a public demo of the system available at: https://demo-899965260288.europe-west1.run.app/
arXiv:2605.19701v1 Announce Type: new
Abstract: The simultaneous localization and mapping community has introduced a growing number of systems adapted for multi-session operations where the operational environment features low-dynamic changes that impact mapping, such as surface wear, weather phenomena, or seasonal change. These systems allow for lifelong operations by a robot within these environments. There is also growing interest in operations in environments where the unique ground texture is the only mapping feature available for use. These ground texture systems are not yet targeted for multi-session low-dynamic-change environments though. This work explores the impact of three different techniques on trajectory estimation accuracy in these multi-session low-dynamic ground texture environments. Of the three, the use of Kullback-Leibler Divergence, as a similarity score and a bias influencing loop closure confidence, is found to have the most success. We show an analysis of all three methods and a deeper exploration of the impact of Kullback-Leibler Divergence. We also introduce a dataset for use by the robotics community that contains multi-session images where the ground changes between sessions and also high-accuracy pose information for use in evaluation.
arXiv:2605.19991v1 Announce Type: new
Abstract: For the information transmission over a binary symmetric channel the random coding is used. The transmission of exponential number of messages is considered. The exact decoding error probability exponent is derived. The proof is based on the new results on the distribution of a certain sum of random variables.
arXiv:2605.20136v1 Announce Type: new
Abstract: Advanced Traffic Signal Control (TSC) algorithms require real-time phase control, yet existing Hardware-in-the-Loop Simulation (HILS) testbeds only support pre-programmed timing plans. In this paper, we present the first HILS testbed for real-time phase control. We develop a novel middleware architecture that translates dynamic phase actions (selection, switch, and duration) into commands for NTCIP-compliant commercial hardware controllers. This middleware manages phase transitions, synchronizes signal states, and handles errors without interrupting the hardware's internal operations. Experimental validation demonstrates that the system executes real-time phase commands, handles system conflicts, and achieves a low system internal latency at sub-millisecond on average.
arXiv:2605.19855v1 Announce Type: new
Abstract: Concept-based Explainable Artificial Intelligence (XAI) interprets deep learning models using human-understandable visual features (e.g., textures or object parts) by linking internal representations to class predictions, thereby bridging the gap between low-level image data and high-level semantics. A major challenge, however, is the reliance on large sets of labeled images to represent each concept, which limits scalability. In this work, we investigate the use of zero-shot Text-to-Image (T2I) generative models as a source of synthetic concept datasets for concept-based XAI methods. Specifically, we generate concepts using predefined prompts and evaluate their faithfulness to real ones through four complementary analyses: (1) comparing synthetic vs. real concept images via concept representation similarity; (2) evaluating their intra-similarity by comparing pairs of subsets of the same concept with progressively increasing size; (3) evaluating their performance for downstream explanation tasks using relevant class images; (4) evaluating how removing a concept from tested class images affects explanations of generated concepts. While current T2I generative models promise a shortcut to concept-based XAI, our study highlights challenges and raises open questions about the use of synthetic data generated by zero-shot pipelines in model analyses. The resulting dataset is available at https://github.com/DataSciencePolimi/ZeroShot-T2I-Concepts.
arXiv:2605.19244v1 Announce Type: new
Abstract: A multiresolution technique on tessellation graphs for particle dynamics is proposed. This allows to split spatial field data given on millions of discrete particle positions into scale-dependent contributions. The Delaunay tessellation is used to define the graph, and Voronoi cell volumes are used to satisfy volume conservation. Our approach enables computation of the scale-dependent statistics of particle dynamics by leveraging a wavelet transformation of Lagrangian point particle data and is useful for characterizing particle clustering in turbulent flows. The technique is systematically verified by using synthetic data of randomly distributed particles in a two-dimensional plane. Then the applicability of the technique is demonstrated by extracting the scale-dependent particle velocity divergence of inertial particles in homogeneous isotropic turbulence from direct numerical simulation data. The result is verified by comparing the energy spectrum of the divergence with that obtained by a Fourier-based approach. Finally, the wavelet-based filtering to the particle velocity divergence is demonstrated to extract the effect of caustics in inertial particle clustering.
arXiv:2605.20035v1 Announce Type: new
Abstract: Omni-modal large language models (om-LLMs) achieve unified audio-visual understanding by encoding video and audio into temporally aligned token sequences interleaved at the window level. However, processing these dense non-textual tokens throughout the LLM incurs substantial computational overhead. Although training-free token selection can reduce this cost, existing methods either focus on visual-only inputs or prune om-LLM tokens only before the LLM with fixed per-modality ratios, failing to capture how cross-modal token importance evolves across layers. To address this limitation, we first analyze the layer-wise token dependency of om-LLMs. We find that visual and audio dependencies follow a block-wise pattern and gradually weaken with depth, indicating that many late-layer non-textual tokens become redundant after cross-modal fusion. Motivated by this observation, we propose SEATS, a training-free, stage-adaptive token selection method for efficient om-LLM inference. Before the LLM, SEATS removes spatiotemporal redundancy via attention-weighted diversity selection. Inside the LLM, it progressively prunes tokens across blocks and dynamically allocates the retention budget from temporal windows to modalities using query relevance scores. In late layers, it removes all remaining non-textual tokens once cross-modal fusion is complete. Experiments on Qwen2.5-Omni and Qwen3-Omni demonstrate that SEATS effectively improves inference efficiency. Retaining only 10% of visual and audio tokens, it achieves a 9.3x FLOPs reduction and a 4.8x prefill speedup while preserving 96.3% of the original performance.
arXiv:2605.19819v1 Announce Type: new
Abstract: We study the satisfiability problem for a modal logic expressing knowing-how assertions, which captures an agent's ability to achieve a given goal under the standard semantics based on linear plans. Our main result shows that satisfiability of knowing-how formulas is NP-complete, improving previously known complexity bounds. The proof proceeds via a translation into modal logic S5, an instrumental tool for addressing a variety of problems in knowledge representation.
arXiv:2605.19786v1 Announce Type: new
Abstract: 4D mesh generation has recently emerged as a powerful paradigm for recovering dynamic 3D structure from videos, but existing methods remain slow, computationally expensive, and difficult to scale to longer sequences. We introduce a training-free approach that accelerates 4D mesh generation while improving temporal correspondence quality. Our key observation is that temporal correspondences emerge inside a 4D backbone long before its generated meshes become visually accurate. We exploit this with a general framework we call Spatio-Temporal Attention Chain which propagates information across space and time. Starting from vertices on an anchor mesh, the chain maps vertices to latent tokens. It then follows temporal correspondences in latent space, and recovers frame-specific vertices through latent-to-vertex attention. This design avoids expensive explicit matching while preserving anchor mesh details and thereby improving dynamic mesh geometry and temporal consistency.
Compared to state-of-the-art, our method generates a 4D mesh in 9 seconds, achieving a $13\times$ speedup while producing higher-quality results. Moreover, our approach scales to videos up to $16\times$ longer without degrading mesh quality. Beyond generation, the improved correspondences enable competitive zero-shot performance on two downstream tasks: 2D object tracking and 4D tracking. We further show that our framework enables reliable camera estimation, a capability not supported by prior 4D mesh generation methods.
arXiv:2605.19224v1 Announce Type: new
Abstract: Neuroscientists have recently turned to intracranial brain recording methods, like electrocorticography (ECoG), for human experiments because of the fine spatial and temporal resolution that they afford. Models trained on this data, however, are fundamentally restricted by the patient populations that can receive the implants necessary for recording. We propose using non-invasive fMRI to bridge the gap in training data. Using spoken language representations fine-tuned on fMRI, we build encoding models of ECoG. These representations showed improved prediction performance in ECoG, even though the temporal resolution of fMRI is two orders of magnitude worse. Prediction improved in frequency bands well beyond what is directly measured in fMRI. Next, to test the procedure's generalization ability, we fine-tuned models on fMRI responses that were temporally downsampled by a factor of 2. Despite the loss in resolution, these models were able to predict fMRI and ECoG responses at levels comparable to the original fMRI-tuned models. Finally, we showed that ECoG performance steadily scales with the amount of fMRI-tuning data. Our results show that "slow" data like fMRI can be a valuable resource for building better models of "fast" brain data like ECoG. In the future, integrating across multiple recording methods may further improve performance in other applications, like decoding.
arXiv:2605.19781v1 Announce Type: new
Abstract: Modern optimizers, like Muon, impose matrix-wise geometry constraints on their updates. These matrix-wise constraints can be unified under Linear Minimization Oracle (LMO) theory. However, all current methods impose fixed LMO geometries for the update rules, chosen by-design or empirically, which are not necessarily optimal according to the problem's geometry. We introduce a novel efficient datadriven criterion for dynamically choosing proxy-optimal update LMO geometries on individual Deep Neural Network layers. Derived in closed form from gradient and activation statistics using a single-step random feature regression surrogate model, our criterion navigates a design space interpolating from SGD to Muon updates. Moreover, integrating parameter-wise preconditioning allows our framework to recover SGD, Muon, Adam, and MuAdam as specific extrema. To make this adaptive approach scalable, we pair it with efficient computational strategies, achieving only a $\sim$ 3% runtime overhead on highly optimized baselines. As a proof of concept, we show that this data-driven optimizer beats or remains competitive with the performance of the best performing optimizer between Muon and AdamW across three different training scenarios. Ultimately, this work provides evidence that LMO geometry can be successfully and efficiently adapted from runtime data, opening a new pathway for optimizer design beyond static geometries.
arXiv:2602.13076v2 Announce Type: replace
Abstract: Surfactants reside at the interface of two-phase flows and significantly influence the flow dynamics. Numerical simulations are essential for a comprehensive understanding of such surfactant-laden flows and require a method that can accurately simulate surfactant transport along the interface. In this study, we focus on interfacial transport models for insoluble surfactants based on the diffuse-interface method and propose two approaches to improve their accuracy: (a) adopting a formulation that avoids the spatial derivatives of variables with sharp gradients and (b) allowing the width of the delta function to be specified independently of the interface width. These approaches are simple and practical in that they do not lead to significant increases in computational cost, implementation complexity, or degradation of interface-capturing accuracy. Moreover, they preserve the discrete conservation of both fluid and surfactant mass. We conduct a series of numerical tests to demonstrate the effectiveness of the proposed approaches. Finally, we present a challenging test case that is difficult to solve accurately and has not been previously discussed. We expect this case to serve as a valuable benchmark for evaluating and comparing the performances of various methods proposed in the literature.