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01.
arXiv (CS.LG) 2026-06-18

A Streaming Sparse Cholesky Method for Derivative-Informed Gaussian Process Surrogates Within Digital Twin Applications

arXiv:2511.00366v2 Announce Type: replace-cross Abstract: Digital twins are developed to model the behavior of a specific physical asset (or twin), and they can consist of high-fidelity physics-based models or surrogates. A highly accurate surrogate is often preferred over multi-physics models as they enable forecasting the physical twin future state in real-time. To adapt to a specific physical twin, the digital twin model must be updated using in-service data from that physical twin. In this paper, we combine and extend several previous surrogate-related advancements with the goal of demonstrating an end-to-end digital twin (DT) solution for predicting performance of an aircraft structure (the physical asset). To this end, we extend Gaussian process (GP) models to include derivative data, for improved accuracy, with dynamic updating to ingest physical twin data during service. Including derivative data, however, comes at a prohibitive cost of increased covariance matrix dimension. We circumvent this issue through our modified dynamic sparse Cholesky linear system solver. Numerical experiments demonstrate that the prediction accuracy of the derivative-enhanced sparse Cholesky GP method produces improved models upon dynamic data additions. Lastly, we demonstrate the developed algorithm within a DT framework to model fatigue crack growth in an aerospace vehicle, thereby exhibiting through our assembled engineered system how digital twin technologies can be combined in practice.

02.
medRxiv (Medicine) 2026-06-15

Recruitment, Retention Approaches and Community Engagement in the THRIVE pilot Trial: Lessons Learned from a Food is Medicine Trial

Background: Recruitment of underrepresented populations, including Black and Hispanic populations, for Food is Medicine (FIM) and cardiovascular trials, may pose significant challenges. Methods: We implemented a multi-component recruitment approach for the THRIVE (AdapTive personalized dietitian coacHing and messaging with pRoduce prescrIptions to improVE healthy dietary behaviors) pilot trial to engage primarily Black and Hispanic adults in a Food is Medicine for hypertension intervention. The recruitment approaches included community engagement at approximately 40 community events (cultural festivals and neighborhood gatherings); partnerships with 8 community and faith-based service hubs and food distribution sites; recruitment through safety net primary care clinics, digital outreach via the study website, and social media campaigns; and direct recruitment at places of worship. We report lessons learned from the community engagement process, recruitment efficiency, representativeness, and retention outcomes. Results: Within 6 months, the enrollment target was exceeded by 40%, with an accrual index of 1.04. Over 1,000 individuals were reached through the direct-to-community engagement process, while faith-based partnerships engaged about 900 adults. There were 2,673 visits to the study webpage, and social media achieved 12,259 impressions with 399 clicks. About 95% of participants resided within 10 miles of the faith-based recruitment sites. Face-to-face engagement at the food distribution sites within faith-based organizations or community service hubs outperformed digital methods. Faith leader endorsements and follow-up in-person meetings (following unsuccessful email outreach) dramatically increased recruitment. Regarding retention, pre-randomization attrition was 6%, and 82% of participants completed the study. Conclusion: Culturally tailored, community-engaged recruitment grounded in faith-based and local community partnerships, was highly effective in engaging Black and Hispanic populations in this FIM cardiovascular trial. This provides a replicable model for implementing equitable and sustainable cardiovascular health interventions.

03.
arXiv (CS.CV) 2026-06-11

SG2Loc: Sequential Visual Localization on 3D Scene Graphs

Visual localization in complex indoor environments remains a critical challenge for robotics and AR applications. Sequential localization, where pose estimates are refined over time, is important for autonomous agents. However, traditional methods often require storing extensive image databases or point clouds, leading to significant overhead. This paper introduces a novel, lightweight approach to sequential visual localization using 3D scene graphs. Our method represents the environment with a compact scene graph, where nodes represent objects (with coarse meshes) and edges encode spatial relationships. For each image in the localization phase, we extract per-patch semantic features, predicting object identities. Localization is performed within a particle filter framework. Each particle, representing a camera pose, projects the coarse object meshes from the scene graph into the image, assigning object identities to patches based on visibility. The similarity of the per-patch features, in the input image, and object features from the scene graph determines the weight of a particle. Subsequent images are incorporated sequentially, refining the pose estimate. By leveraging a compact scene graph and efficient semantic matching, our method significantly reduces storage while maintaining performance on real-world datasets. The code will be available at https://github.com/DmblnNicole/sg2loc.

04.
arXiv (math.PR) 2026-06-17

Cutoff for asymmetric shelf shuffle

arXiv:2606.18039v1 Announce Type: new Abstract: A mechanical shuffler consists of $m$ shelves. A deck of $n$ cards, arranged in increasing order, is dealt from the bottom sequentially. Each card is assigned a shelf uniformly at random and placed on the top (bottom) of the existing pile with probability $p$ ($1-p$) independently. We refer to this as asymmetric shelf-shuffle. We find the law $\nu_{n, m}^{(p)}$ of the permutation induced by the asymmetric shelf-shuffle and show that the pair consisting of the number of descents and the number of valleys is a sufficient statistic. This generalizes a result of Diaconis, Fulman, and Holmes (Ann. Appl. Prob., 2013) corresponding to the case $p=1/2$. For $p=1/2$, Chen and Ottolini (ECP, 2025) established the cutoff in the total variation distance near $\lfloor n^{5/4}\rfloor$. We establish the cutoff for the asymmetric shelf shuffle. Let $\nu_n$ be the uniform measure on the set of all permutations $S_n$ of $\{1, \ldots, n\}$. For a fixed $p\neq 1/2$ and $c>0$, we show that \[\operatorname{TV}\left(\nu_{n, \lfloor cn^{3/2}\rfloor }^{(p)}, \nu_n\right)=1-2\Phi\left(-\frac{|2p-1|}{4\sqrt{3}c}\right)+O_{c, p}(n^{-1/2})\;.\] We also establish the cutoff in the separation distance near $m\approx n^{2}$ and in the relative entropy near $m=n^{3/2}$. In both cases, we also obtain the cutoff profile explicitly.

05.
arXiv (CS.CL) 2026-06-12

It Takes One to Bias Them All: Breaking Bad with One-Shot GRPO

Warning: This paper contains several toxic and offensive statements. Modern large language models (LLMs) are typically aligned through large-scale post-training to ensure fair and reliable behavior. In this work, we investigate how easily such guardrails can be broken by Group Relative Policy Optimization (GRPO). We show that one-shot GRPO training on a single biased example is sufficient to induce systematic bias, with stereotype-driven reasoning generalizing across attributes, categories, and benchmarks. We further find that models differ in their susceptibility based on the initial likelihood of producing biased outputs. Our results reveal a critical vulnerability in post-training: alignment can be overridden by a single example.

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

Imperfect Visual Verification for Code Edition : A Case Study on TikZ

arXiv:2606.15693v1 Announce Type: cross Abstract: LLMs have significantly advanced code generation, enabling the synthesis of functional programs. While recent systems achieve strong performance on many coding benchmarks, tasks involving programs such as TikZ that generate visual artifacts remain challenging, in particular on visual code customization. Unlike generation from scratch, customization requires localized, semantics-preserving edits: the model must locate relevant code, modify it according to the instruction, and preserve the remaining structure and rendering. Approaches based on post-hoc iterative refinement/correction where a verifier provides feedback to guide corrections, have shown promise. However, in the case of programs with a visual outcome such as in TikZ, where correctness is harder or likely impossible to formalize and evaluate automatically, deterministic verifiers do not exist. Hence, developers can only rely on imperfect verifiers. In this paper, we conduct an empirical study to answer:to what extent can iterative refinement remain effective when the verifier itself is unreliable?} We use TikZ as a focused case study that isolates the core difficulties of the problem (weak code structure, fine-grained visual semantics, and difficult feature localization) in a controlled and challenging setting. We define visual code customization as an iterative editing problem with an imperfect oracle, and introduce a framework for analyzing such iterative refinements. We conduct a large-scale study and evaluate multiple LLM-based and tool-augmented visual verifiers within iterative refinement pipelines, and perform extensive manual annotation of refinement trajectories to assess verifier behavior and feedback quality. Our findings show that even imperfect verifiers can determine with moderate accuracy whether visual instructions are applied to code, achieving F1-scores up to 0.815. Feedback improves iterative refinement, especially for weaker models, adding 11–20 perfect customizations for Qwen3-vl-30b-a3b-Instruct, while stronger models like Gemini-3 gain fewer improvements (+5) but benefit more from accurate verification that prevents premature acceptance. Feedback is effective only when it precisely identifies image issues, provides actionable guidance, addresses all relevant problems, and remains grounded in the original instruction.

07.
arXiv (CS.CV) 2026-06-16

Think Less, Act Early: Reinforced Latent Reasoning with Early Exit in Vision-Language-Action Models

Existing Vision-Language-Action (VLA) models predominantly rely on explicit Chain-of-Thought (CoT) reasoning to bridge perception and action. While effective, this paradigm suffers from high computational costs and error propagation in multi-step tasks. In this paper, we propose Adaptive Variable Alignment VLA (AVA-VLA), a novel Latent Reasoning VLA framework that models reasoning as a sequence of unobservable latent variables, bypassing the need for explicit text generation. However, latent trajectories are inherently susceptible to noise interference and misalignment with downstream objectives. To address this, we introduce a Reinforcement Learning-based Denoising mechanism that treats latent state generation as a sequential decision process, optimizing reasoning trajectories via task-level rewards. Furthermore, we incorporate an Early-Exit Strategy that adaptively terminates reasoning based on state confidence, enabling a dynamic trade-off between depth and efficiency. Extensive experiments on embodied decision benchmarks demonstrate that AVA-VLA achieves a 6x inference speedup over explicit CoT methods while attaining a 98.3% average success rate on LIBERO, improving both efficiency and long-horizon stability over full-reasoning baselines.

08.
arXiv (CS.LG) 2026-06-24

Grouped Query Experts: Mixture-of-Experts on GQA Self-Attention

arXiv:2606.20945v2 Announce Type: replace Abstract: Self-attention is central to Transformer performance and is often the most expensive part of the Transformer at long context lengths because its pairwise token interactions scale quadratically with sequence length. Standard dense attention also applies the same set of attention heads to every token regardless of token difficulty or information content. This uniform activation can waste compute, especially as sequences grow longer and attention cost increases rapidly. We propose Grouped Query Experts (GQE), a mixture-of-experts layer on top of grouped-query attention (GQA). Within each GQA group, a router selects k query-head experts per token while all key-value (KV) heads remain dense and unchanged. Thus, GQE keeps the KV cache benefits of GQA and reduces only the active query-head computation. On a fixed 30B token budget at the 250M parameter scale, GQE matches the all-active GQA baseline in downstream accuracy while activating half the query heads per token.

09.
arXiv (CS.LG) 2026-06-18

Modeling Doppler Shifts in Radial-Velocity Data with Deep Learning toward Earth-mass Exoplanet Detection

arXiv:2606.18464v1 Announce Type: cross Abstract: Detecting the tiny Doppler shifts induced by Earth-mass planets in stellar radial-velocity measurements remains extremely challenging due to stellar activity. Many deep-learning methods performing well on simulated data remain difficult to apply reliably on real stellar spectra. The aim of this work is to develop a deep-learning framework that generalizes to real, unseen spectra and improves the detectability of Earth-mass planets in radial-velocity data. We train artificial neural networks on HARPS-N solar spectra with injected planetary signals, using physics-motivated spectral representations based on flux and line-formation temperature, together with their velocity gradients. Two training strategies are explored: hold-out testing and cross-validation. Model robustness is enhanced through genetic-algorithm-based hyperparameter optimization, and predictive uncertainty is quantified using Monte Carlo dropout. Our most precise neural network model reliably retrieves, under the cross-validation strategy, the amplitudes, phases, and orbital periods of planetary signals with amplitudes greater than or equal to 25 cm/s and periods between 10 and 550 days. In addition, in all cases tested here, the successfully recovered signals correspond to the most significant peaks in the periodograms of the Doppler-shift predictions. Temperature-based spectral-shell representations consistently outperform flux-based shells. We also release doppleriann, a Python package implementing the proposed framework. Our results demonstrate that combining physically motivated spectral representations with deep learning provides a promising pathway toward the detection of Earth-mass planets in radial-velocity data from real observations, supported by a modeling framework that is both physically grounded and statistically rigorous, incorporating uncertainty quantification and optimized training strategies.

10.
arXiv (CS.LG) 2026-06-16

Transformers Learn the Mestre-Nagao Heuristic

arXiv:2606.15036v1 Announce Type: new Abstract: We train a two-layer transformer encoder to classify rational elliptic curves $E/\mathbb{Q}$ of conductor $\leq 10000$ as either rank 0 or rank 1 from the first 128 normalized Frobenius traces. We achieve >99% accuracy on both classes, and accuracy is essentially unchanged on test curves with no isogeny or quadratic-twist relative in the training set. We then apply techniques from mechanistic interpretability such as attention analysis, linear probing, activation patching, logit attribution, and neuron-level circuit analysis to reverse-engineer the algorithm the (centroid in function space) model learned. We find that a sparse circuit of 20 out of 512 layer-1 MLP neurons is sufficient for rank prediction under a linear probe with an AUROC of 0.992 at plateau, implementing a push-pull detector architecture of rank-0 and rank-1 detectors with a one-sided readout. However, we notice that the model has sub-optimal readout problems indicating a mismatch in rank-order between the readout pathway and the discriminative circuit. Critically, the learned input weights of the top discriminating neuron match the Mestre-Nagao sum heuristic weights $\log(p)/(p\cdot \log{B})$ with a Spearman coefficient $r = 0.997$ and Pearson coefficient $r = 0.952$: the model has learnt a result from analytic number theory from the Frobenius trace data alone. We additionally find that all 50 independently trained models concentrate CLS attention on prime positions at 2-50$\times$ the rate of composite positions. The CLS embedding encodes $\log{L(E,1)}$ with $R^2 = 0.962\pm 0.011$ across the 50 models (after controlling for the conductor). Activation patching analysis reveals that attention weights are dissociated from causal information flow. Additionally, the 50 solutions from training are near-identical in function space (with pairwise agreement $>$98.8%) despite large weight space barriers.

11.
arXiv (CS.AI) 2026-06-11

Conformal Risk-Averse Decision Making with Action Conditional Guarantee

arXiv:2606.05551v2 Announce Type: replace-cross Abstract: Reliable decision making pipelines powered by machine learning models require uncertainty quantification (UQ) methods that come with explicit safety guarantees. Conformal prediction provides such UQ by wrapping ML predictions into prediction sets, and recent work by Kiyani et al. (2025b) established that these sets can be translated into optimal risk-averse decision policies – yet only inheriting marginal safety guarantees. We generalize and strengthen their results by (i) introducing action-conditional conformal prediction, which yields safety guarantees conditioned explicitly on each action taken by the decision maker, (ii) showing that action-conditional prediction sets serve as a proxy for the feasible decision space for risk-averse decision makers aiming to optimize action-conditional value-at-risk, and (iii) proposing a principled finite-sample algorithm based on pinball-loss minimization, connecting the framework of Gibbs et al. (2025) to action-conditional guarantees. Experiments on two real-world datasets confirm that our approach significantly improves action-conditional performance over conformal baselines.

12.
arXiv (CS.CL) 2026-06-11

The Structural Attention Tax: How Retrieval Format Hijacks In-Context Learning Independent of Content

Retrieval-augmented generation (RAG) systems inject external knowledge to improve LLM outputs, yet the format of injected content – distinct from its semantic relevance – can independently distort the model's attention distribution. We identify and formalise a phenomenon we term the structural attention tax: knowledge graph (KG) triples, due to their relational delimiters and repeated slot patterns, capture 2-3x more attention per token than semantically equivalent natural-language text ($\hat{o}$(KG) $\approx$ 0.70 vs. $\hat{o}$(neutral) $\approx$ 0.25), compressing demonstration attention by up to 42% – regardless of whether the triples are relevant or noise. We develop a formal framework decomposing attention scores into semantic and structural components (Eq. 2), derive a compression bound (Proposition 1) connecting token-level format bias to demonstration attention loss, and show that the structural term governs how much attention is diverted while the semantic term governs whether this helps or hurts. This decoupling reveals two orthogonal axes for improving retrieval-augmented ICL: optimising retrieval quality (semantic axis) and reducing format-driven attention capture (structural axis). Empirically, across two model families (Mistral-7B, LLaMA-3-8B) and three QA benchmarks, we observe that source-task alignment dominates: task-matched BM25 retrieval achieves 58-62% on HotpotQA vs. ConceptNet's 25-27%, a >30 pp gap that dwarfs all gating strategies ($\leq$2 pp). We derive five structure-aware mitigation strategies from the framework, ranging from zero-cost prompt modifications to training-time regularisation; format flattening (S3) is validated by both accuracy and attention-level evidence from a verbalized-triple control, while structural dispersal (S1) yields mixed results that illuminate the challenges of format-level intervention.

14.
arXiv (CS.LG) 2026-06-12

When Does Routing Become Interpretable? Causal Probes on Block Attention Residuals

arXiv:2606.13168v1 Announce Type: new Abstract: Block Attention Residuals (Block AttnRes) by replace fixed additive residuals with a learned softmax over earlier depth-source representations, surfacing cross-layer routing as an inspectable tensor in the forward pass. This is a tempting interpretability target: information flow normally inferred indirectly is now directly observable. We ask whether such exposure suffices for mechanistic interpretation. We probe two same-scale ($0.6$B) Block AttnRes checkpoints under identical routing-ablation interventions: a vanilla Qwen3 inference-wrapped through a deterministic recency-bias schedule that the codebase admits as a routing-equivalent loading path, and a Block AttnRes Qwen3 trained from scratch with routing as part of optimisation. The wrapped baseline's routing weights are content-independent and reproduce the schedule's analytic prediction. The trained AttnRes checkpoint instead exhibits three localised routing motifs: an embedding-source pathway through early-layer MLP, a current-state pathway through early-layer attention and MLP, and an older-history pathway through late-layer attention. Beyond this stratification, we find a sharp dissociation between average routing mass and causal importance: in both sublayers, the largest mass slice is not the largest causal contribution, and one source family carries appreciable mass with no detectable causal role under intervention. Architectural exposure of routing is therefore necessary but not sufficient for mechanistic interpretation: structured depth routing emerges only when routing has been part of training, and even then, descriptive routing summaries should be treated as candidate hypotheses to be tested by causal interventions, not as evidence of mechanism in their own right.

15.
arXiv (CS.LG) 2026-06-11

Characterizing the Impact of NVFP4 Quantization for Low-Power Edge AI Deployment

arXiv:2606.06527v3 Announce Type: replace-cross Abstract: Energy-efficient neural-network inference at the edge requires reducing arithmetic cost, memory traffic, computation energy, and storage overhead while maintaining acceptable accuracy. This paper presents an ablation-focused study of NVFP4 quantization for edge-efficient neural networks, with emphasis on the relationship between activation precision, weight precision, block-size scaling, retraining, and model accuracy. NVFP4 activations are represented using 4-bit FP4 data, an FP8 block scale, and an FP32 tensor scale, enabling ultra-low precision inference while preserving activation dynamic range. A block-size ablation over six edge-efficient models shows that block size B = 16 provides a practical accuracy/storage trade-off, requiring only 4.5078 bits per input for N = 4096. A weight precision ablation further shows that FP8 and FP16 weights provide only modest gains over FP4 weights under the same NVFP4 activation path, suggesting that activation quantization and scaling dominate much of the accuracy behavior. To isolate the benefit of the NVFP4 data type, this work compares conventional unscaled FP4 activation inference and NVFP4 activation inference with and without retraining. The results show that conventional FP4 inference collapses accuracy for most compact models, while NVFP4 without retraining already recovers substantial accuracy by restoring activation dynamic range through FP8 block scaling and FP32 tensor scaling. When combined with retraining, NVFP4 achieves the best accuracy across the evaluated models, demonstrating the effectiveness of scaling-aware FP4 (NVFP4) inference. These findings provide general design guidance for hardware-software co-design of low power edge inference across a broad range of accelerator platforms, including GPUs, Tensor Cores, FPGAs, domain-specific AI accelerators, near-memory computing systems, and emerging edge-computing architectures.

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

Canonical Variates in Wasserstein Metric Space

arXiv:2405.15768v2 Announce Type: replace-cross Abstract: In this paper, we address the classification of instances represented by distributions on a vector space rather than single points. We consider classification algorithms based on pairwise distances, specifically, the Wasserstein metric between distributions. Central to our investigation is dimension reduction within the Wasserstein metric space to enhance classification accuracy. We introduce a novel approach grounded in the principle of maximizing Fisher's ratio, defined as the quotient of between-class variation to within-class variation. The directions in which this ratio is maximized are termed discriminant coordinates or canonical variates axes. In practice, both between-class and within-class variations are defined as the average squared Wasserstein distances between pairs of distributions, with the pairs either belonging to the same class or to different classes. This ratio optimization is achieved through an iterative algorithm, which alternates between optimal transport and maximization steps within the vector space. Empirical studies are conducted to assess the algorithm's convergence; and experimental results demonstrate that the dimension reduction technique substantially enhances classification performance. Moreover, the new method outperforms well-established algorithms that operate on vector representations derived from distributional data. It also exhibits robustness to variations in how instances are summarized by distributions, such as the number of components in a Gaussian mixture model (GMM) representation.

17.
arXiv (CS.CL) 2026-06-19

Your Mouse and Eyes Secretly Leak Your Preference: LLM Alignment using Implicit Feedback from Users

To align a Large Language Model (LLM), most existing methods collect explicit human feedback and train a reward model to predict the human preference based on the response text. These existing methods have two key limitations. First, the users rarely provide explicit feedback for LLM responses, which makes the high-quality preference annotation expensive to collect. Second, the methods do not leverage implicit human feedback, which has proven vital to the economic moats of Internet giants. To quantify the value of implicit feedback, we build a new dataset called IFLLM, which collects 1336 multi-turn questions from the 59 Mechanical Turk workers, their mouse trajectories, and eye gazing points to the LLMs' responses from their webcams. IFLLM shows that the users have very diverse types of gazing behavior and mouse trajectories. Our reward model based on the implicit user feedback boosts the accuracy of the text-based reward model from 55% to 64% and nearly triples the relative response quality improvements after applying the DPO to eight LLMs, demonstrating the value of implicit feedback in the wild. Our data collection website, dataset, and codes can be found at https://github.com/themehulpatwari/llm-implicit-feedback/.

18.
arXiv (CS.AI) 2026-06-24

Rapid FinFET Modelling Using an Autoencoder

arXiv:2606.24046v1 Announce Type: cross Abstract: This work presents a machine learning framework that leverages an autoencoder (AE) for the efficient modeling of FinFET. We first calibrated a BSIM-CMG model to generate a dataset of current-voltage (ID-VG) characteristics. This data was used to train an autoencoder that compresses full I-V curves into a low-dimensional latent space, which intrinsically encodes key device physics. A key innovation is the explicit incorporation of parameter such as drain to source voltage (VDS) as an input feature, enhancing the model ability to capture bias dependent variation. The trained model successfully reconstructs full I-V curves and directly extracts critical device metrics including threshold voltage (VTH), subthreshold slope (SS), and peak transconductance (gm). This approach demonstrates that data driven compact models, built from actual characterization data, can achieve high accuracy with minimal training data, providing a powerful tool for rapid device characterization, modelling and circuit level simulation.

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

Track2View: 4D-Consistent Camera-Controlled Video Generation via Paired 3D Point Tracks

Re-rendering an existing video from a novel camera viewpoint requires the output to follow the prescribed camera trajectory while preserving the appearance and dynamics of the original scene across every frame. Existing methods rely on per-frame pose embeddings, noisy point-cloud renderings, or implicit learned correspondences, none of which provides an explicit, temporally continuous link between source and target pixels. We propose Track2View, which conditions a video diffusion transformer on paired 3D point tracks: sparse trajectories of scene points projected into both the source and target camera views. These tracks provide explicit spatiotemporal correspondences that are temporally continuous by construction, encoding what content should appear where and when. At the core of Track2View is a dual-view track conditioner that transfers visual context from source to target view through parameter-free geometric operations and learned temporal aggregation, ensuring generalization to arbitrary camera trajectories without memorizing specific motions. We further introduce a data curation pipeline that extracts one-to-one track correspondences by running a 3D point tracker on temporally concatenated multi-camera view pairs. On a 400-video benchmark spanning static and dynamic scenes, Track2View achieves state-of-the-art results across visual quality, view synchronization, and camera accuracy, reducing rotation error by 30-65% and translation error by 61-72% relative to leading baselines. Project page is available at this https URL: https://qjizhi.github.io/track2view

20.
PLOS Computational Biology 2026-06-02

PepAnno: A structure-aware deep learning framework for bioactive peptide prediction, structural visualization, and physicochemical profiling

作者:

by Enyan Liu, Yueming Hu, Liya Liu, Yifan Chen, Shilong Zhang, Sida Li, Haoyu Chao, Luyao Xie, Yi Shen, Liangwei Wu, Julio Raúl Fernández Massó, Ming Chen Peptides are gaining prominence as therapeutic candidates due to their diverse physiological functions and structural simplicity. Although multiple computational tools exist for bioactive peptide prediction, many suffer from limitations such as non-intuitive interfaces, sequence-only representations, insufficient structural awareness, restricted interpretability, or fragmented analysis workflows, leading to reduced research efficiency and higher costs. To address these challenges, we present PepAnno (https://bis.zju.edu.cn/pepanno/), a comprehensive and user-friendly web server for multi-functional peptide annotation. PepAnno is powered by a novel structure-aware, multi-view geometric deep learning framework that integrates pre-trained sequence embeddings with predicted 3D structural graphs through a dual-stream architecture combining a Transformer and a GATv2 network. A cross-modal attention mechanism is employed to effectively fuse semantic and geometric representations, enabling accurate multi-task prediction across 7 key bioactivities, including antimicrobial and anticancer properties. Comprehensive evaluation on seven curated bioactivity datasets demonstrates that PepAnno achieves robust and competitive predictive performance across tasks, consistently outperforming or matching existing methods in terms of discrimination and stability. Beyond functional prediction, PepAnno provides automated calculation of physicochemical properties, structure visualization, and access to an integrated repository of peptide-related databases and tools. By enabling one-click peptide annotation, PepAnno offers an efficient and interpretable solution for large-scale peptide analysis and facilitates downstream experimental design and peptide-based drug discovery.

21.
Nature (Science) 2026-06-10

Light slows down carbon nanotubes in water

Water-suspended carbon nanotubes move more slowly in green light, suggesting that excited electrons in the tubes couple to the water through ‘quantum friction’. Water-suspended carbon nanotubes move more slowly in green light, suggesting that excited electrons in the tubes couple to the water through ‘quantum friction’.

22.
arXiv (CS.LG) 2026-06-16

Petrov-Galerkin Variational Physics-Informed Neural Network Framework for Two-Dimensional Singularly Perturbed Problems

arXiv:2606.16510v1 Announce Type: cross Abstract: This study proposes a Petrov-Galerkin based Variational Physics-Informed Neural Network (VPINN) for efficiently solving two-dimensional singularly perturbed problems (SPPs) with one and two small perturbation parameters. The approach employs neural networks to construct the trial solution space, while tensor-product hat functions are adopted as test functions to enforce the variational form. To accurately resolve of sharp boundary layers, the variational form is implemented using a Petrov-Galerkin formulation. Dirichlet boundary conditions are imposed directly, while the source terms are computed using automatic differentiation. Computational experiments on standard two-dimensional problems demonstrate that the proposed method achieves high accuracy in both the maximum and L_2 norms. These results confirm the efficiency and robustness of the Petrov-Galerkin VPINN approach in accurately capturing the multiscale features of two-dimensional SPPs.

23.
bioRxiv (Bioinfo) 2026-06-22

From hotspot dependence to distributed robustness in resistance-aware lead optimization

Drug resistance remains a recurrent failure mode in targeted anticancer and antiviral therapy, and resistance evidence often enters only after compound selection. ResistAgent is an evidence-constrained framework that converts mutational liabilities into design-time objectives through site- and combo-aware resistance mapping, deterministic mechanism diagnosis and robust counter-design. In EGFR-Erlotinib and HIV-RT-Rilpivirine, the framework separated residue-level liabilities from observed HIV combination liabilities and linked prioritized mutations to anchor loss, pocket rearrangement, electrostatic shifts and contact redistribution. Same-budget paired searches showed that robust objectives changed lower-tail mutant-panel behavior and interaction-dependence profiles while prioritizing robustness over average-affinity behavior. Under predefined liability panels, selected robust-best trajectories shifted support away from mutable hotspot contacts toward more distributed interaction networks. Supplementary physical summaries and ranking-first benchmarks support the scope of this resistance-aware design strategy while preserving clear boundaries for prospective validation.

24.
arXiv (CS.LG) 2026-06-11

RCAP: Robust, Class-Aware, Probabilistic Dynamic Dataset Pruning

arXiv:2606.11761v1 Announce Type: new Abstract: Dynamic data pruning techniques aim to reduce computational cost while minimizing information loss by periodically selecting representative subsets of input data during model training. However, existing methods often struggle to maintain strong worst-group accuracy, particularly at high pruning rates, across balanced and imbalanced datasets. To address this challenge, we propose RCAP, a Robust, Class-Aware, Probabilistic dynamic dataset pruning algorithm for classification tasks. RCAP applies a closed-form solution to estimate the fraction of samples to be included in the training subset for each individual class. This fraction is adaptively adjusted in every epoch using class-wise aggregated loss. Thereafter, it employs an adaptive sampling strategy that prioritizes samples having high loss for populating the class-wise subsets. We evaluate RCAP on six diverse datasets ranging from class-balanced to highly imbalanced using five distinct models across three training paradigms: training from scratch, transfer learning, and fine-tuning. Our approach consistently outperforms state-of-the-art dataset pruning methods, achieving superior worst-group accuracy at all pruning rates. Remarkably, with only $10\%$ data, RCAP delivers $>1\%$ improvement in performance on class-imbalanced datasets compared to full data training while providing an average $8.69\times$ speedup. The code can be accessed at https://github.com/atif-hassan/RCAP-dynamic-dataset-pruning

25.
arXiv (CS.AI) 2026-06-11

From Consumption to Reflection: Designing Human-AI Relations for Stable Reasoning

arXiv:2606.11195v1 Announce Type: cross Abstract: Large language models (LLMs) have transformed how humans access information, but not how we reason with it. Their fluency accelerates consumption while bypassing the slow, reflective processes that underpin sound judgment. This paper introduces Relational Reflective Intelligence (RRI), an inference-time governance layer that operationalizes reflection through auditable reasoning loops. RRI operates not inside the model but around it, providing a practical structure for stable, auditable reasoning between humans and LLMs. The core premise is that LLMs inherit cognitive vulnerabilities similar to those that shape human thought: reliance on intuitive shortcuts, confusion between representation and reality, and a preference for coherence over falsification. When humans and models share these tendencies, their errors compound. We refer to this as relational drift, a failure that arises from interaction rather than from the model alone. Addressing this requires a shift from modeling relations between words to structuring relations between model outputs and human reasoning. RRI provides this missing layer through three components: the Rose-Frame, which identifies likely breakdowns in reasoning; the Architect's Pen, which introduces targeted reflection steps at critical moments; and an inference-time workflow that embeds these steps without retraining the model. Together, these elements transform human-AI interaction into a joint reasoning system with explicit checkpoints, conflict surfacing, and an auditable trail of assumptions. Rather than making machines think like humans or forcing humans to reason like machines, RRI creates a structured interaction in which both compensate for each other's limitations. It reframes AI safety as a cognitive architecture problem, where reliable decisions depend on embedding reflection directly into the interaction process.