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01.
arXiv (CS.CL) 2026-06-11

Small Experiments, Cheaper Decisions: A Case Study in Staged Promotion for Micro-Pretraining

Short pretraining runs can reduce experimental cost, but they can also over-promote configurations that only look strong at tiny budgets. We study an auditable staged-promotion protocol for a fixed micro-pretraining runner on two heterogeneous host blocks: Windows A100 and Linux L40S. Starting from twelve prior-screened configurations, we use staged budgets of 2 minutes, 5 minutes, 10 minutes, 60 minutes, and 12 hours, with frozen promotion rules before expensive continuations. The early screens are intentionally treated as unstable: the 5- and 10-minute rankings are host-sensitive, and the eventual 12-hour top-ranked condition is not the mean-best condition at the replicated 10-minute gate. Because seed ranges differ across stages, these changes are operational promotion evidence, not within-seed curves. A replicated 60-minute gate keeps the Staged Factorial Screening bridge reference in the promoted set, where it ranks first in all four 60-minute host-seed cells. In the final 12-hour confirmation package, the bridge condition ranks first in all four host-seed cells across two seeds; the greedy comparator does not meet the frozen 0.010 val_bpb near-equivalence rule; and the cheaper d8/ar48 (depth-8, aspect-48) sentinel does not meet the frozen 0.020 mean-gap rule. The executed 12-hour branch spends 144 GPU-hours, and the full staged protocol records 169.2 training GPU-hours including screening stages. Continuing all four 60-minute candidates would spend 192 GPU-hours, while continuing all nine replicated 10-minute candidates would spend 432 GPU-hours. The latter numbers are accounting counterfactuals for unrun continuations, not evidence that skipped candidates could not have overtaken the reference. The result is a bounded cost-allocation finding, not a claim of global optimality, capacity-normalized superiority, or superiority over adaptive hyperparameter optimization methods.

02.
arXiv (CS.AI) 2026-06-15

Recovering Stranded Discrimination in Knowledge Tracing: Per-Item Bias Correction via Empirical-Bayes Shrinkage

arXiv:2606.14123v1 Announce Type: cross Abstract: Deployed knowledge-tracing models are typically frozen after training, yet systematic per-item logit bias arises, from limited per-item expressivity in backbone architectures and from post-deployment shifts in item properties, degrading prediction quality. Global post-hoc calibrators such as Platt scaling, temperature scaling, and isotonic regression improve probability estimates but leave discriminative ability, as measured by AUC, unchanged. This AUC invariance is a structural consequence of monotone score-only transforms; recovering the stranded discrimination requires conditioning on item identity. We propose SLC (State-space Logit Correction), which converts binary observations to Gaussian pseudo-observations via Laplace/IRLS, applies empirical-Bayes shrinkage through a Kalman smoother, and fits an offset-Platt link. The state-space formulation also yields a detectability bound that characterizes the Bernoulli information floor, explaining why temporal tracking provides no benefit at current data densities. Across four datasets, five backbones, and three seeds, SLC improves AUC on all four datasets and NLL on three, with the advantage concentrating on sparse items. Cross-domain controls suggest that the same phenomenon can arise beyond education when the deployed backbone leaves entity-level bias.

03.
arXiv (CS.AI) 2026-06-17

PowerOPD: Stabilizing On-Policy Distillation with Bounded Power Transformation

arXiv:2606.17199v1 Announce Type: cross Abstract: Standard on-policy distillation (OPD) for large language models estimates the reverse-KL objective using student-sampled tokens, yielding an unbiased single-sample Monte Carlo estimator that avoids vocabulary-wide computation. However, we show that this estimator suffers from severe training pathologies in practice: sample inefficiency, unstable generation dynamics, and a substantial performance gap compared to exact full-vocabulary OPD. Reward-level diagnosis traces these pathologies to the log-ratio reward, which is unbounded by construction, producing extremely high-variance gradients concentrated at early positions and persisting throughout training; standard post-hoc scaling fail as they operate only after this distortion occurs. To solve this problem, we propose PowerOPD: a family of natively bounded, sign-consistent rewards from the Box-Cox power transformation, parameterized by alpha > 0, of which the log-ratio is the degenerate alpha -> 0 limit. Across six mathematical reasoning benchmarks and four Qwen3 teacher-student pairs, PowerOPD achieves benchmark-averaged Avg@8/Pass@8 gains of up to +6.37/+5.71 over vanilla OPD, +3.01/+3.54 over post-hoc stabilization, and +2.59/+8.90 over full-vocabulary OPD, while reducing wall-clock time by 59.2% and peak GPU memory by 23.1%. Larger alpha generally improves accuracy, consistently shortens responses, and keeps gradient norms more than 3,000x smaller than vanilla OPD.

04.
arXiv (CS.LG) 2026-06-11

TimeRouter: Efficient and Adaptive Routing of Time-Series Foundation Models

arXiv:2606.11625v1 Announce Type: new Abstract: Time-series foundation models (TSFMs) are increasingly explored as predictive experts within emerging agentic time-series systems. However, TSFMs exhibit heterogeneous inductive biases, and no single model consistently dominates across forecasting regimes, making expert selection a critical challenge. Existing systems often delegate this decision to LLM-based controllers, incurring substantial inference overhead. We present TimeRouter, an efficient routing framework that leverages empirical complementarity across a pool of pretrained TSFMs through lightweight discriminative routing, selective gating, and ensemble fallback. Concretely, TimeRouter combines a learned routing head, a selective gate, and an ensemble fallback, enabling adaptive expert selection without invoking an LLM at inference time. TimeRouter achieves state-of-the-art performance on the GIFT-EVAL leaderboard, with an LB MASE of 0.6765. Beyond benchmark performance, our ablation studies provide empirical insights into TSFM routing design, highlighting the importance of pool composition and selective gating. Taken together, these results position TimeRouter as a modular and lightweight routing layer for future agentic time-series systems built upon foundation-model pools. Our code is available at https://github.com/UConn-DSIS/TimeRouter.

05.
arXiv (CS.LG) 2026-06-19

Stochastic Linear Contextual Bandits with Bounded Noise: A Set-Membership Approach

arXiv:2606.20022v1 Announce Type: cross Abstract: This paper considers stochastic linear contextual bandits (SLCB) with bounded reward noise. Existing works typically assume sub-Gaussian reward noise and bounded expected rewards, under which the optimal regret bound scales as $\tilde{O}(\sqrt{T})$ in terms of horizon $T$. However, in many applications, realized/observed rewards are also naturally bounded, implying bounded reward noise. Bounded noise is more informative than the sub-Gaussian condition but has not been leveraged explicitly in the SLCB literature. In this paper, we propose a novel algorithm SME-OFU by utilizing an uncertainty quantification method called set-membership estimation (SME) and applying the principle of optimism in the face of uncertainty (OFU). Our algorithm enjoys an improved regret bound $O(\log T)$. Notice that this does not contradict the existing optimal bound $\tilde{O}(\sqrt{T})$ for sub-Gaussian noise because bounded noise is a stronger condition. Finally, simulations show empirical improvements of SME-OFU over a benchmark algorithm designed for sub-Gaussian noise when the reward noise is bounded.

06.
arXiv (CS.AI) 2026-06-16

Early Diagnosis of Wasted Computation in Multi-Agent LLM Systems via Failure-Aware Observability

arXiv:2606.01365v2 Announce Type: replace Abstract: Failure-aware observability diagnoses wasted computation in multi-agent LLM systems before final-answer evaluation can explain what went wrong. We propose a trace-based framework for a three-agent architecture – orchestrator, search agent, and execution agent – that converts structured events into online signals for loops, budget pressure, low information gain, and tool instability, then adds offline semantic grounding metrics and selective LLM-as-judge evaluation. On 165 GAIA validation traces under identical caps, 98 runs produce usable final answers and 67 fail or stop without one. Among warned failed runs, 58.1% of tokens are spent after the first warning on average, indicating substantial opportunity for intervention. A 10-task Level-2 pilot uses warnings to diversify search or require evidence, reducing post-warning token fraction from 0.638 in the baseline to 0.304. The results support a layered design: cheap online signals help the orchestrator redirect or halt redundant behavior, while deeper semantic checks identify whether completed answers are grounded enough to trust.

07.
medRxiv (Medicine) 2026-06-15

Quantitative Gait Categorization in Parkinson's Disease with and without Freezing of Gait

Background: Freezing of gait (FOG) is a disabling and often underrecognized feature of Parkinsons disease (PD). Objective gait analysis may improve characterization of this motor symptom. Objective: To compare quantitative 3D gait parameters in PD with FOG (PDF) and PD without FOG (PDNF) in a routine clinical cohort. Methods: We retrospectively analyzed a sequential sample of 180 patients with PD referred for motion analysis between 2020 and 2024. All patients underwent 3D motion capture in the off-medication state. Eighteen gait outcomes spanning pace, rhythm, postural control, variability, and asymmetry domains were derived from steady-state walking tasks. FOG status was determined using physician documentation and Movement Disorder Society Unified Parkinsons Disease Rating Scale (MDS-UPDRS) items. Group differences between PDF (n=99) and PDNF (n=81) were evaluated using independent samples t-tests, with outcomes adjusted for disease duration and corrected for multiple comparisons. A secondary analysis among PDF compared those in Hoehn and Yahr (H&Y) stage [≥]III to those in H&Y [≤]II. Results: PDF had longer disease duration, higher OFF MDS-UPDRS III scores, and higher Hoehn and Yahr stage than PDNF but were similar in age and sex. After adjusting for disease duration and multiplicity, PDF demonstrated reduced step length, stride length, and forward velocity, and greater cadence variability, while most postural control, and asymmetry measures were comparable between groups. Among PDF, advanced H&Y stage was associated with impaired pace and rhythm, similar to previous reports among PD in general. Conclusion: In this large, sequential, clinically referred cohort, FOG was associated with more advanced PD and specific impairments in pace and gait variability. These findings support comprehensive 3D gait analysis as an objective tool to better delineate FOG-related gait abnormalities and identify features that may predict FOG, informing targeted interventions.

08.
bioRxiv (Bioinfo) 2026-06-17

DesignMaster: A Multi-Conditional Diffusion Framework for Rational PROTAC Design

Motivation: Proteolysis-targeting chimeras (PROTACs) enable targeted protein degradation through ternary complex formation with E3 ubiquitin ligase. However, the rational design of PROTACs remains highly challenging due to limited structure-activity relationship data and the vast conformational diversity of linkers. Existing computational approaches can be broadly divided into structure-based ternary modelling methods and fragment-based linker generation models. Although these approaches have advanced PROTAC design, they typically neglect key physicochemical constraints and linker-length control during the generation process, causing the generated PROTACs to lack balanced structural properties required for effective ternary complex formation with drug-like characteristics. Results: To address these limitations, we propose DesignMaster, a diffusion-based generative framework that explicitly incorporates linker length and physicochemical properties as controllable conditioning signals. DesignMaster employs an E(3)-equivariant graph Transformer with a gated multi-condition fusion module to inject linker length and physicochemical constraints throughout the diffusion process, enabling fine-grained and constraint-aware molecular generation. Experiments on PROTAC-DB 2.0 and 3.0 demonstrate that DesignMaster outperforms state-of-the-art baselines, with a 3.2% improvement in validity and a 34.4% improvement in recovery. The Case study shows DesignMaster achieves a 51.78% reduction in RMSD when predicting the linker of PROTAC BCPyr targeting 6W7O, highlighting its potential for practical structure-guided PROTAC design. Availability: The source code and datasets are available at https://github.com/ABILiLab/DesignMaster.

09.
arXiv (CS.AI) 2026-06-16

ToolMenuBench: Benchmarking Tool-Menu Filtering Strategies for Reliable and Efficient LLM Agents

arXiv:2606.15508v1 Announce Type: new Abstract: Tool-augmented large language model agents increasingly operate over large tool libraries, but existing evaluations often focus on whether a model can call a tool correctly rather than how the visible tool menu shapes reliability, efficiency, and safety-relevant risk exposure. We introduce ToolMenuBench, a benchmark for evaluating tool-menu construction in multi-step LLM agents. ToolMenuBench varies tool-menu size, distractor type, state-dependent task structure, and risk exposure, and reports both filter-level and downstream agent metrics, including visible-tool count, risky-tool exposure, task success, wrong-tool calls, premature actions, and token usage. In a controlled evaluation across seven model backends, three tool-menu sizes, six filtering methods, and seven evaluation settings, CMTF improves task success from 32.1% under all-tools exposure to 85.7%, while reducing average token usage by roughly 98%. Causal minimal tool filtering achieves the strongest overall tradeoff, reducing visible tools, wrong-tool calls, premature actions, and risky-tool exposure relative to unfiltered exposure, lexical filtering, state-aware filtering, and broader causal-path baselines. ToolMenuBench provides a reusable evaluation framework for studying the agent-interface problem: which tools should be visible, when they should be visible, and under what cost or risk constraints.

10.
arXiv (quant-ph) 2026-06-11

Dynamically Optimal Unraveling Schemes for Simulating Lindblad Equations

arXiv:2509.19887v2 Announce Type: replace Abstract: Stochastic unraveling schemes are powerful computational tools for simulating Lindblad equations, offering significant reductions in memory requirements. However, this advantage is accompanied by increased stochastic uncertainty, and the question of optimal unraveling remains open. In this work, we investigate unraveling schemes driven by Brownian motion or Poisson processes and present a comprehensive parametric characterization of these approaches. For the case of a single Lindblad operator and one noise term, this parametric family provides a complete description for unraveling scheme with pathwise norm-preservation. We further analytically derive dynamically optimal quantum state diffusion (DO-QSD) and dynamically optimal quantum jump process (DO-QJP) that minimize the growth rate of the variance of an observable locally in time. Compared to jump process ansatz, DO-QSD offers two notable advantages: firstly, the variance for DO-QSD can be rigorously shown not to exceed that of any jump-process ansatz locally in time; secondly, it has very simple expressions. Numerical results demonstrate that the proposed DO-QSD scheme may achieve substantial reductions in the variance of observables and the resulting simulation error.

11.
arXiv (math.PR) 2026-06-17

Non-asymptotic Tail Bounds for the Kostlan–Shub–Smale Field: Tensor PCA and Spherical $k$-Spin Complexity

arXiv:2606.17665v1 Announce Type: cross Abstract: This paper builds a hierarchy of explicit, non-asymptotic tail bounds for the supremum of the Kostlan–Shub–Smale (KSS) random field on the sphere, and applies it to two problems: Spiked Tensor PCA and the landscape of the spherical $k$-spin model. For Tensor PCA, we study the non-asymptotic statistical limits of estimating a rank-$R$ symmetric signal tensor of order~$k\ge 3$ and dimension~$d\ge 3$ from a single Gaussian observation at signal-to-noise ratio~$\lambda$, through the profile maximum likelihood estimator, the MLE restricted to normalized rank-$R$ tensors of coherence at least~$\kappa$. Our analysis uses a single reduction: a deterministic geometric inequality (the Tube Method) and a rank-reduction step bound the estimation error by the supremum of the canonical KSS field, which the Kac–Rice formula turns into a Gaussian integral against the expected absolute characteristic polynomial of a shifted Gaussian Orthogonal Ensemble, controlled in turn by the four explicit tail bounds of our hierarchy (three from a Mehta–Fyodorov representation, one from a Ben Arous–Dembo–Guionnet large deviation). The same reduction yields two results, each with explicit constants. For estimation, a finite-$(k,d)$ error bound recovers the asymptotically optimal rate~$\sqrt{d\log k}$ of Perry, Wein and Bandeira, with explicit dependence on the rank~$R$ and the coherence~$\kappa$. For the landscape, a two-sided non-asymptotic bracketing of the annealed complexity of the spherical $k$-spin Hamiltonian recovers the Auffinger–Ben Arous–\v{C}ern\'y complexity function in the high-dimensional limit.

12.
arXiv (CS.CL) 2026-06-19

A Layered Security Framework Against Prompt Injection in RAG-Based Chatbots

Prompt injection is ranked as the most critical vulnerability in large language model (LLM) deployments by the OWASP Top 10 for LLM Applications, yet existing defenses operate at isolated pipeline stages and remain incomplete. Input filters cannot inspect retrieved documents, while output monitors cannot prevent malicious payloads from reaching the model. Consequently, retrieval-augmented generation (RAG) chatbots remain vulnerable to indirect injection, where a poisoned knowledge-base document compromises every user whose query retrieves it. We present a three-layer framework that intercepts both direct and indirect prompt injection throughout the inference pipeline. Layer 1 screens user input using a rule-based pattern library and a fine-tuned semantic anomaly classifier. Layer 2 enforces a provenance-based instruction hierarchy during context assembly, preventing retrieved content from overriding operator policy. Layer 3 audits model output using a policy rule engine and semantic drift detector before delivery. A continuous audit loop aggregates structured logs and supports retraining to adapt the classifier to emerging attack patterns. The framework is model-agnostic and deploys as middleware without modifying the underlying LLM. Evaluation on 5,080 samples across GPT-4o, Llama 3, and Mistral 7B shows that the framework reduces Attack Success Rate (ASR) from 71.4\% to 11.3\%, outperforming the best single-layer baseline by 27.3 percentage points and a published guardrail system by 23.8 percentage points, while maintaining a 4.8\% false positive rate and a median latency overhead of 61.2 ms. Ablation studies confirm that all three layers provide complementary protection and that their combined effect exceeds the sum of individual contributions.

13.
arXiv (CS.CV) 2026-06-16

Analyzing Visual Aircraft Representations with Sparse Autoencoders

Vision models can achieve strong performance on classification tasks, but the internal representations supporting their predictions are often difficult to interpret. This work investigates whether sparse autoencoders can decompose intermediate representations of a vision model into interpretable features. We train a ConvNeXt classifier on the FGVC-Aircraft dataset, extract spatial activations from its final feature stage, and train a sparse autoencoder on these activations. The learned sparse features are analyzed using top-activating image patches, activation strength, and class selectivity. Qualitative visual inspection reveals that several features correspond to recognizable aircraft structures and visual patterns. We evaluate a subset of selected features using input-space and feature-space ablations, measuring how blurring image patches and suppressing sparse features affect class logits, classification margins, and prediction confidence. The results suggest that sparse autoencoders can reveal partially interpretable, class-relevant visual features associated with aircraft recognition, while also exposing limitations such as polysemanticity and coarse spatial localization.

14.
arXiv (CS.CL) 2026-06-16

Formalize Once, Edit the Rest: Efficient Lean-Based Answer Selection for Math Reasoning

With large language models (LLMs) increasingly applied to mathematical reasoning, formal proof assistants such as Lean can be leveraged to verify reasoning outputs with machine-checkable rigor, enabling use cases such as answer selection in test-time scaling with K sampled candidate answers. However, employing Lean requires that LLM outputs, originally in natural language, first be formalized. Existing Lean-based answer-selection work uses an autoformalization model to generate a formal statement in Lean for each candidate answer independently, incurring a significant computational cost. We propose BASE, a base-and-edit pipeline that formalizes a single base candidate per problem and derives the remaining K-1 statements by editing the answer expression in place. To facilitate this, we train a rewriter model LEANSCRIBE to localize the answer in the base formalization and generate a reusable edit function for the other K-1 candidates. BASE simultaneously improves selection accuracy and reduces formalization cost - a Pareto improvement that holds on all 12 (dataset, solver) configurations across four benchmarks and three solvers, cutting autoformalizer calls by about 5x at K=8, with the reduction expected to become larger as K grows. Code is available at https://github.com/ucr-rai/base-and-edit.

15.
arXiv (math.PR) 2026-06-16

Excursion Fluctuations and Spectral Universality in Gaussian Fields

arXiv:2606.15630v1 Announce Type: new Abstract: We study the large-scale spatial fluctuations of excursion volumes for a class of smooth stationary Gaussian fields. In the case of Berry's random wave model in dimension $d \geq 2$, we show that the spatial fluctuations for fixed $u>0$ converge to the fractional Gaussian field $(-\Delta)^{-1/4}W$ in the space of tempered distributions $\mathcal S'(\mathbb{R}^d)$, where $W$ is the $d$-dimensional Gaussian white noise. This explains the long-range correlations in the apparent filament structure of the Random Plane Wave model. For a class of smooth planar Gaussian fields whose spectral density has a power-law singularity at the origin, we prove convergence to fractional Gaussian fields with an index determined by the singularity exponent. More generally, the results illustrate that, for stationary random measures, large-scale spatial fluctuations are determined by the behaviour of the spectral measure density exponent near zero.

16.
arXiv (CS.CL) 2026-06-16

TokenPilot: Cache-Efficient Context Management for LLM Agents

As LLM agents are deployed in long-horizon sessions, context accumulation drives up inference costs. Existing approaches utilize text pruning or dynamic memory eviction to minimize token footprints; however, their unconstrained sequence mutations alter layouts, introducing prefix mismatches and cache invalidation. This reveals a critical trade-off between text sparsity and prompt cache continuity. To address this, we present TokenPilot, a dual-granularity context management framework. Globally, Ingestion-Aware Compaction acts as a framework harness to stabilize prompt prefixes and eliminate open-world environmental noise at the ingestion gate. Locally, Lifecycle-Aware Eviction monitors the ongoing residual utility of context segments, enforcing a conservative batch-turn schedule to offload content segments only when task relevance expires. Experiments on PinchBench and Claw-Eval under both isolated and continuous modes demonstrate that TokenPilot reduces costs by 61% and 56% in isolated mode, and 61% and 87% in continuous mode, while maintaining competitive performance compared to prior systems. TokenPilot has been integrated into LightMem2 at https://github.com/zjunlp/LightMem2.

17.
arXiv (math.PR) 2026-06-16

Risk or Replace: Efficient Asymptotics for Data-Driven Maintenance

arXiv:2606.14706v1 Announce Type: cross Abstract: Condition-based maintenance (CBM) is an approach that plans interventions for deteriorating systems according to their observed operational state. CBM reduces unplanned downtime and extends usable lifetime. We study a heterogeneous population of components that degrade over time according to a stochastic processes with non-negative and i.i.d. increments that are characterized by component-specific parameters that remain unobservable to the decision maker. We rely on degradation data to estimate these parameters and determine replacement actions at equidistant epochs. The goal is to minimize the long-run average cost, which incorporates fixed replacement costs, failure costs, and operating costs. This problem can be formulated as a high-dimensional partially observable Markov decision process (POMDP), which is generally intractable. We develop a tractable, data-driven CBM policy that estimates the optimal policy of a hypothetical Oracle that has full information of the underlying degradation parameters and call this policy the Estimated Oracle's Optimal Policy (EOP). We introduce a scaling regime where both the failure thresholds and cost parameters increase proportionally, reflecting practical settings in which component lifetimes and maintenance costs are large relative to the time between two consecutive CBM decision moments. We show that the regret of the EOP, defined as the difference between its long-run average cost and that of the Oracle, converges to zero in the scaling regime when the parameter estimator is consistent. Across extensive experiments using both real and simulated data, the EOP achieves very low regret and, whenever the optimal POMDP policy can be computed exactly, a negligible optimality gap.

18.
arXiv (CS.CL) 2026-06-19

Uncertainty Decomposition for Clarification Seeking in LLM Agents

Recent position papers argue that the classical aleatoric/epistemic uncertainty framework is insufficient for interactive large language model (LLM) agents and call for underspecification-aware, decomposed, and communicable uncertainty representations that can unlock new agent capabilities such as proactive clarification seeking and shared mental-model building. Practical deployment constraints – black-box APIs, interactive latency budgets, and the absence of labeled trajectories – rule out logprob-based, multi-sampling, and training-based methods, leaving prompt-based estimation as the most viable family for surfacing such signals at deployment time. We answer this call with a simple prompt-based decomposition that separates action confidence from request uncertainty (u), enabling the agent to ask for clarification when the task specification is ambiguous. To evaluate it, we introduce two clarification-augmented benchmarks (WebShop-Clarification and ALFWorld-Clarification) in which 50% of tasks are deliberately underspecified, and systematically compare the proposed decomposition against ReAct+UE and Uncertainty-Aware Memory (UAM) across five LLM backbones (GPT-5.1, DeepSeek-v3.2-exp, GLM-4.7, Qwen3.5-35B, GPT-OSS-120B) on these variants together with the standard WebShop, ALFWorld, and REAL benchmarks for fault detection. Averaged across the five backbones, the proposed decomposition improves clarification F1 on ALFWorld-Clarification by 73% over ReAct+UE and by 36% over UAM, and leads clarification F1 on every backbone on WebShop-Clarification and on four of five backbones on ALFWorld-Clarification, indicating that the gains generalize beyond a single LLM.

19.
arXiv (CS.LG) 2026-06-16

MegaFold: Efficient Training of Next-Generation 3D Attention Protein Models on Cross-Platform GPUs

arXiv:2506.20686v2 Announce Type: replace-cross Abstract: Recent advances in biomolecular modeling have been catalyzed by models such as AlphaFold3 (AF3), which introduce science-informed changes to the transformer architecture. Unlike transformers, a defining characteristic of AF3-style models is their 3D attention over 2D pairwise representations which produces tensors whose computation and memory costs scale cubically with sequence length. As a result, despite moderate parameter counts, AF3-style models are far more expensive to train than size-equivalent transformers, and are severely constrained by GPU memory capacity. Our characterization shows 3D attention fundamentally changes the training workload, causing massive 3D attention maps, complex inter-operator dependencies, kernel fragmentation, and heavy host-side data pipelines which differ substantially from LLM training, leading to poor utilization on modern GPU systems. Moreover, existing GPU optimizations do not adequately address these challenges due to complex cross-layer inter-operator dependencies introduced by 3D attention. Motivated by these challenges, we introduce MegaFold, a novel cross-platform system for efficient training of next-generation 3D-attention protein models. MegaFold combines a memory-efficient 3D-attention kernel, a communication-efficient sharding strategy for quadratic representations, fused operator implementations for critical execution paths, and a determinism-aware host-device pipeline that eliminates preprocessing stalls. Evaluation on both NVIDIA H200 and AMD MI250 GPUs shows that MegaFold enables training with up to 3.36$\times$ longer sequence lengths on 32 GPUs while reducing end-to-end execution time by up to 1.73$\times$ (NVIDIA) and 1.62$\times$ (AMD).

20.
arXiv (CS.AI) 2026-06-18

Structured Representation Learning with Locally Linear Embeddings and Adaptive Feature Fusion

arXiv:2606.18469v1 Announce Type: cross Abstract: Neuroscientific research has revealed that the brain encodes complex behaviors by leveraging structured, low-dimensional manifolds and dynamically fusing multiple sources of information through adaptive gating mechanisms. Inspired by these principles, we propose a novel reinforcement learning (RL) framework that encourages the disentanglement of dynamics-specific and reward-specific features, drawing direct parallels to how neural circuits separate and integrate information for efficient decision-making. Our approach leverages locally linear embeddings (LLEs) to capture the intrinsic, locally linear structure inherent in many environments, mirroring the local smoothness observed in neural population activity, while concurrently deriving reward-specific features through the standard RL objective. An attention mechanism, analogous to cortical gating, adaptively fuses these complementary representations on a per-state basis. Experimental results on benchmark tasks demonstrate that our method, grounded in neuroscientific principles, improves learning efficiency and overall performance compared to conventional RL approaches, highlighting the benefits of explicitly modeling local state structures and adaptive feature selection as observed in biological systems.

21.
Nature (Science) 2026-06-11

Daily briefing: Deep-sea whale graveyard is a treasure trove of fossils

作者:

Researchers have uncovered more than 400 fossilized whale bones in an ocean-floor chasm. Plus, the working lives of scientists, in pictures, and how AI could slow the pace of research publication for the better. Researchers have uncovered more than 400 fossilized whale bones in an ocean-floor chasm. Plus, the working lives of scientists, in pictures, and how AI could slow the pace of research publication for the better.

22.
arXiv (CS.CV) 2026-06-18

Test-Time Adaptation in Optical Coherence Tomography Using Trajectory-Aligned Time-Independent Flow

Optical coherence tomography (OCT) is essential in ophthalmology, but inconsistent image quality especially in low-cost devices hinders automated analysis. To address this, we introduce a flow-matching-based test-time adaptation method that generates high-quality surrogate images from noisy inputs. Typically, domain gaps between test and training data cause pixel distribution mismatches during the denoising process. We overcome this by matching the test image's histogram to synthetic reference trajectories, successfully aligning the input with expected distributions. Additionally, we remove the network's time conditioning to account for slight deviations in real-world noise distributions. Our approach achieves state-of-the-art performance in segmenting critical biomarkers for two stages of Age-related Macular Degeneration (AMD). Code is available: https://github.com/Veit21/tta-flow.

23.
bioRxiv (Bioinfo) 2026-06-19

FeatureMSEA: Metabolic Feature-based Metabolite Set Enrichment Analysis

Liquid chromatography-mass spectrometry (LC-MS) untargeted metabolomics detects thousands of metabolic features, but converting these chemical signals into metabolite set-level biological knowledge remains challenging. This is because most features lack unambiguous metabolite identities. Conventional metabolite set enrichment analysis (MSEA) generally requires identified metabolites and metabolite-level ranked inputs, leaving much of the untargeted feature space unused. Here, we present FeatureMSEA, a feature rank-based framework for metabolite set enrichment directly from metabolic features with ambiguous annotations. FeatureMSEA integrates multi-evidence feature-to-metabolite annotation, feature rank-based enrichment scoring, permutation-based inference, and iterative leading-edge-guided annotation refinement, with an optional LLM-assisted module for post-enrichment interpretation. In null comparisons of randomly split healthy samples, FeatureMSEA detected no significant metabolite sets, whereas metabolite-set spike-in simulations showed recovery of implanted signals. In a cerebrospinal fluid metabolomics study of Huntington's disease, FeatureMSEA identified dysregulated metabolite sets related to amino acid metabolism, mitochondrial energy metabolism, and neuroactive signaling. MS/MS-based annotation analysis further showed that FeatureMSEA refinement reduced annotation ambiguity and prioritized chemically consistent candidate metabolites. In summary, FeatureMSEA provides a general framework for extracting metabolite set-level biological insights from LC-MS untargeted metabolomics in which confident metabolite identification remains incomplete.

24.
arXiv (quant-ph) 2026-06-12

Matrix phase-space representations for quantum symmetries

arXiv:2606.12769v1 Announce Type: new Abstract: We introduce a general phase-space representation that includes global quantum symmetries in the basis expansion. This method, called matrix phase-space, projects the basis onto a reduced Hilbert space, which can greatly reduce sampling errors of many-body quantum simulations and unifies several previous phase-space methods. The purpose of this paper is to provide detailed proofs of basic theorems and operator identities. We also treat several different types of symmetries. To illustrate the benefits of matrix phase-space methods, we give a detailed derivation of a recent application to the topical problem of verifying the outputs of Gaussian boson sampling (GBS) quantum computers with photon number resolving detectors. This has exponential complexity, and using parity symmetry reduces sampling errors by very large factors relative to earlier methods.

25.
arXiv (CS.AI) 2026-06-19

GLARE: A Natural Language Interface for Querying Global Explanations

arXiv:2606.19735v1 Announce Type: new Abstract: While global explanations are crucial for understanding vision models across datasets, classes, and decision contexts, their complex and monolithic nature often hinders practical exploration. Because users typically seek targeted answers to specific questions rather than static artifacts, we present an LLM-based interactive interface that provides natural language access to global explanations for black-box image classifiers. The system's core LLM acts as a mediator, translating natural language questions into structured SQL queries over local explanation data. This enables flexible aggregation without exposing users to low-level representations. For each query, the interface outputs statistics-augmented natural language responses, supporting local explanations, and intent-aligned visualizations. We evaluate the system on intent interpretation, query mapping accuracy, generalization to novel queries and datasets, and robustness to linguistic errors. Our results demonstrate that LLM-mediated querying substantially improves the accessibility and usability of global explanations for human-centered XAI.