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01.
bioRxiv (Bioinfo) 2026-06-19

HTS-Oracle v2: Prospective AI-Guided Discovery and Experimental Validation of Small Molecule Modulators Across Multiple Targets

Authors:
Abdel-Rahman↗Gabr↗

High-throughput screening (HTS) remains the cornerstone of early-phase small molecule discovery yet consistently underperforms against immunotherapy targets, yielding validated hit rates below 0.1%. Here we introduce HTS-Oracle v2, which features rigorous cross-validation that ensures honest performance estimates. HTS-Oracle v2 was trained and validated across four clinically significant immune checkpoint targets (CD28, ICOS, LAG-3, and TIGIT) achieving ROC-AUC values of 0.968, 0.969, 0.875, 0.928 respectively under rigorous cross-validation. For prospective experimental validation, HTS-Oracle v2 was applied to an 8,960-compound Enamine Protein Mimetic Library, selecting only 25 compounds per target for experimental testing using temperature-related intensity change (TRIC) technology, a 99.7% reduction in screening burden. HTS-Oracle v2 identified 4, 5, 4, and 6 validated binders from 25 prospectively selected compounds per target, corresponding to validated hit rates of 16%, 20%, 16%, and 24%, respectively. Notably, 67-80% of all experimentally confirmed hits across the full 8,960-compound library were captured within just 25 model-selected compounds per target. For CD28, this represents a 28-fold improvement over HTS-Oracle v1 (239x versus 8.4x), establishing HTS-Oracle v2 as an efficient platform for AI-guided prospective hit discovery across immunotherapy targets.

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02.
arXiv (CS.LG) 2026-06-16

Amortized mean-shift interacting particles

Authors:
Ali Siahkoohi↗

arXiv:2606.15871v1 Announce Type: cross Abstract: Bayesian inference for inverse problems is run to evaluate integrals – posterior expectations, tail probabilities, and risks – across a stream of observations. The standard estimate averages the integrand over posterior samples, a Monte-Carlo average whose error decays only as the square root of the sample size, so accuracy demands many samples – prohibitive when each one calls a partial-differential-equation forward model. Mean-shift interacting particles need far fewer: they return a small set of signed-weight nodes – a deterministic quadrature whose weighted averages estimate those integrals. Finding the nodes, however, is a per-observation optimization that, in its most accurate form, reads the posterior score at every step – returning the cost it meant to save. We introduce amortized mean-shift interacting particles, a learned map that emits the weighted nodes from an observation and a few posterior samples in a single forward pass. Training asks only for joint parameter-observation samples and a posterior to draw from – a conditional normalizing flow, an empirical conditional, or any reference the user can sample – and the map learns to integrate that posterior from samples alone, evaluating neither its density nor its score. Once trained, it generalizes to unseen observations and integrands at any node budget and improves on independent samples in two ways: by reweighting them, provably no worse than the equal weights of Monte-Carlo; and by moving them, which empirically lowers it further. Across closed-form, sampled, learned, and physics-based posteriors – up to a thousand-coefficient groundwater field – it integrates more accurately than the same number of samples at every budget, and a posterior-whitened, dimension-aware kernel removes the high-dimensional wall. The result is a Pareto improvement on Monte-Carlo integration, not a competitor to drawing more samples.

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03.
arXiv (CS.CV) 2026-06-16

SUP-MCRL: Subject-aware Unified Pseudo-feature Coded Multimodal Contrastive Representation Learning for EEG Visual Decoding

Authors:
Shengyu Gong↗Weiming Zeng↗Yueyang Li↗Zijian Kang↗Hongjie Yan↗Wai Ting Siok↗Nizhuan Wang↗

Non-invasive brain-computer interfaces suffer severe fidelity degradation in neural visual decoding when generalizing to natural visual experiences. Conventional multimodal contrastive representation learning solely optimizes geometric distance alignment, neglecting semantic consistency and subject selectivity, causing spurious zero-shot alignment. We propose SUP-MCRL, a unified framework integrating three collaborative mechanisms: (1) Semantic-entity Aware Visual Encoder (SAVE), learning spatial attention to extract semantic content without pre-trained saliency models; (2 Unified EEG Enhancer (UEE), employing multi-scale atrous convolutions and inter-band attention for adaptive cross-subject robustness; and (3) Prototype-based Progressive Augmenter (PPA), maintaining an EMA-updated pseudo-feature pool to prevent representation collapse. Zero-shot experiments on THINGS-EEG achieve 66.0%/91.9% (Top-1/Top-5) intra-subject and 24.0%/52.9% LOSO accuracy, surpassing state-of-the-art methods. Code is available at https://github.com/NZWANG/SUP-MCRL.

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04.
arXiv (CS.CL) 2026-06-19

Omnilingual SONAR: Cross-Lingual and Cross-Modal Sentence Embeddings Bridging Massively Multilingual Text and Speech

Authors:
Omnilingual SONAR Team↗Jo\~ao Maria Janeiro↗Pere-Llu\'is Huguet Cabot↗Ioannis Tsiamas↗Yen Meng↗Vivek Iyer↗Guillem Ram\'irez↗Loic Barrault↗Belen Alastruey↗Xiang "Tony" Cao↗Yu-An Chung↗Marta R. Costa-Jussa↗…

Cross-lingual sentence encoders typically cover only a few hundred languages and often trade downstream quality for stronger alignment, limiting their adoption. We introduce OmniSONAR, a new family of omnilingual, cross-lingual and cross-modal sentence embedding models that natively embed text, speech, code, and mathematical expressions in a single semantic space, while delivering state-of-the-art downstream performance at the scale of thousands of languages, from high-resource to extremely low-resource varieties. To reach this scale without representation collapse, we use progressive training. We first learn a strong foundational space for 200 languages with an LLM-initialized encoder-decoder, combining token-level decoding with a novel split-softmax contrastive loss and synthetic hard negatives. Building on this foundation, we expand to several thousands language varieties via a two-stage teacher-student encoder distillation framework. Finally, we demonstrate the cross-modal extensibility of this space by seamlessly mapping 177 spoken languages into it. OmniSONAR halves cross-lingual similarity search error on the 200-language FLORES dataset and reduces error by a factor of 15 on the 1,560-language BIBLE benchmark. It also enables strong translation, outperforming NLLB-3B on multilingual benchmarks and exceeding prior models (including much larger LLMs) by 15 chrF++ points on 1,560 languages into English BIBLE translation. OmniSONAR also performs strongly on MTEB and XLCoST. For speech, OmniSONAR achieves a 43% lower similarity-search error and reaches 97% of SeamlessM4T speech-to-text quality, despite being zero-shot for translation (trained only on ASR data). Finally, by training an encoder-decoder LM, Spectrum, exclusively on English text processing OmniSONAR embedding sequences, we unlock high-performance transfer to thousands of languages and speech for complex downstream tasks.

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

HairPort: In-context 3D-aware Hair Import and Transfer for Images

Authors:
Alireza Heidari↗Amirhossein Alimohammadi↗Wallace Michel Pinto Lira↗Adi Bar-Lev↗Ali Mahdavi-Amiri↗

Transferring hairstyles between images is an important but challenging task in computer graphics, computer vision, and visual effects. It enables users to explore new looks without physically altering their hair, with applications in virtual try-on systems, augmented reality, and entertainment. Most prior works operate best under small pose gaps, and they fall short under large viewpoint and scale differences, where missing hair content must be synthesized rather than transferred. We propose HairPort, a 3D-aware hairstyle transfer framework that attempts to solve these issues by explicitly separating hair removal from transfer and enforcing geometric consistency before synthesis. We introduce a Bald Converter, which produces realistic bald versions of faces through LoRA-based in-context adaptation of FLUX.1 Kontext. To train our Bald Converter, we introduce a new dataset, Baldy, containing 6,000 paired bald and original images across diverse identities and conditions. We also use a 3D-Aware Transfer Pipeline that reconstructs and re-renders the reference hairstyle from the target viewpoint before compositing it onto the source image. Being 3D aware, our method supports large pose and scale discrepancies between the source and target. Finally, a conditional flow-matching generator synthesizes the transferred result from the bald source and geometry-aligned reference guidance. Together, our method enables accurate, pose-consistent, and identity-preserving hairstyle transfer, outperforming existing methods both qualitatively and quantitatively.

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

Hierarchical ODE: Learning Continuous-Time Physical Prototypes for Early Link Failure Detection

Authors:
Jiaen Lv↗Leran Qi↗Shaowei Wang↗

arXiv:2606.14284v1 Announce Type: cross Abstract: Time series prototype learning is fundamentally challenged by observational ambiguity. Discrete architectures fail to resolve this, as they lack the capacity to decouple stochastic noise from continuous dynamics. Furthermore, rigid closed-set assumptions fail to capture unseen diversity. To address these limitations, we propose a hierarchical ordinary differential equation clustering network, which utilizes neural ordinary differential equation to model latent state evolution as a continuous integral curve. This formulation enforces temporal continuity to effectively disentangle smooth feature trends from stochastic noise, while our adaptive hierarchical mechanism autonomously determines the appropriate number of prototypes without rigid prior constraints. Validated on the early link failure detection task with irregularly sampled time series, the proposed method effectively extracts underlying physical prototypes, thereby enabling robust failure detection. Our code is available at https://github.com/NJ-LNN/Hierarchical-ODE.

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07.
arXiv (quant-ph) 2026-06-16

Scalable generation of heralded single photons via active feed-forward switching of a fiber delay line

Authors:
Xavier Barcons Planas↗Helen M. Chrzanowski↗Janik Wolters↗

arXiv:2606.16741v1 Announce Type: new Abstract: Quasi-deterministic single-photon generation is a key requirement for many photonic quantum technologies. Photon sources based on spontaneous parametric down-conversion (SPDC) are widely used for producing high-quality photons; however, the probabilistic nature of the process limits the generation of synchronized multi-photon states. Here, we demonstrate temporal synchronization of multiple photon-generation events using a free-space-fiber hybrid delay line with feed-forward control, enabling fast and efficient switching and scalable operation. Narrow-band, telecom-wavelength photons compatible for fiber transmission are heralded from a monolithic cavity SPDC source and synchronized across 20 time bins. This yields a sixfold enhancement in synchronized rates and enables multi-photon synchronization, with only a marginal increase of higher-order photon-number contributions.

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08.
arXiv (CS.CL) 2026-06-11

Dual-Stance Evaluation of Sycophancy: The Structure of Agreement and the Limits of Intervention

Authors:
Matthew James Buchan↗

Activation steering can shift LLM behaviour, but standard evaluations do not typically test whether a sycophancy-reduction direction also suppresses agreement with factually correct statements. We introduce dual-stance evaluation, which tests both stances of each topic, and apply it to centroid-difference steering on Llama-3-8B-Instruct. We find a dissociation: the model represents sycophantic and factual agreement in geometrically distinct subspaces, yet the steering direction projects equally onto both and cannot differentially target either. The direction accordingly reduces agreement with factually correct statements (e.g. that the Earth is round) as well as sycophantic ones. All other static properties of the two activation groups are matched, suggesting the behavioural dissociation arises from generation dynamics or from finer-grained structure that residual-stream analysis cannot resolve. The pattern illustrates a general gap: representations that are readable from activations may not be writable through them.

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

Benchmarking Instance-Dependent Label Noise with Controlled Corruptions

Authors:
Shadman Islam↗Agustinus Kristiadi↗Mostafa Milani↗

arXiv:2606.14965v1 Announce Type: new Abstract: Synthetic instance-dependent label noise (IDN) benchmarks are widely used to evaluate noisy-label learning methods, yet existing approaches typically generate noise through imperfect annotators or classifier raters, leaving the source of ambiguity implicit. We introduce CILN, a benchmark generation framework that creates IDN through controlled input corruptions. A diverse voter pool labels corrupted instances, producing benchmark datasets in which both the source and severity of ambiguity are explicit and controllable. Using CIFAR10, MNIST, and Adult, we construct 90 benchmark settings spanning multiple corruption families and severity levels. Our experiments show that the resulting benchmarks exhibit genuine instance-dependent noise, provide diverse confusion structures, and, on CIFAR-10, can produce label distributions that are closer to human uncertainty than an existing synthetic IDN benchmark. We further demonstrate that corruption-mediated IDN can expose failure modes of popular noisy-label learning methods, including Co-Teaching and DivideMix, that are not observed under comparable levels of rater-fallibility noise. These findings suggest that noise structure, not only noise rate, plays an important role in benchmark difficulty and algorithm behavior. By making ambiguity generation explicit and controllable, CILN provides a complementary benchmarking framework for studying noisy-label learning under diverse sources of instance difficulty.

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10.
Nature (Science) 2026-06-09

How ice forms is a mystery — now scientists are cracking the case

Authors:
Mark Buchanan↗

Theories about how ice crystals grow in cooling liquids are wildly inaccurate when compared with experimental data, but studies are starting to illuminate the earliest moments in freezing. Theories about how ice crystals grow in cooling liquids are wildly inaccurate when compared with experimental data, but studies are starting to illuminate the earliest moments in freezing.

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

Conformal Risk-Averse Decision Making with Action Conditional Guarantee

Authors:
Zihan Zhu↗Shayan Kiyani↗George Pappas↗Hamed Hassani↗

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.

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12.
arXiv (CS.LG) 2026-06-16

The Data Manifold under the Microscope

Authors:
Marios Koulakis↗Constantin Seibold↗

arXiv:2606.15760v1 Announce Type: new Abstract: A significant gap exists between theory and practice in deep learning. Generalization and approximation error bounds are often derived for simplified models or are too loose to be informative. Many rely on the manifold hypothesis and on geometric regularity such as intrinsic dimension, curvature, and reach. Progress requires insight into data-manifold geometry and suitable benchmarks, yet existing options are polarized: analytic manifolds with known geometry but limited applicability, or real-world datasets where geometry is only coarsely estimable. We introduce a benchmarking framework for studying data geometry. We repurpose and extend dSprites and COIL-20 with additional transformation dimensions and dense, axis-aligned sampling, and pair them with finite-difference estimators that recover curvature, reach, and volume at near-ground-truth accuracy in a regime where general-purpose estimators are unreliable or difficult to deploy. The framework is intended as a controlled testbed, useful as a calibration environment for geometric estimators and a sandbox for probing theoretical assumptions. To illustrate its use, we present two application studies, namely assessing the scaling behavior of the bounds of Genovese et al. and Fefferman et al., and tracking the layer-wise geometry of a $\beta$-VAE, highlighting the behavior of current bounds and the value of controlled benchmarks for guiding and validating future theory. A reference implementation is available at https://github.com/koulakis/manifold-microscope.

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13.
arXiv (CS.CV) 2026-06-12

Mana: Dexterous Manipulation of Articulated Tools

Authors:
Zhao-Heng Yin↗Guanya Shi↗Pieter Abbeel↗C. Karen Liu↗

Articulated tool manipulation remains a major challenge in dexterous robotics due to the need to coordinate internal degrees of freedom and contact-rich interactions. While prior work has largely focused on rigid objects, articulated tool use remains underexplored because of its physical complexity and the difficulty of learning functional grasping and manipulation policies. We present Mana (Manipulation Animator), a general sim-to-real framework that reinterprets dexterous manipulation as an animation problem. Inspired by computer animation, Mana employs a coarse-to-fine pipeline that transforms procedurally-generated grasp keyframes into manipulation trajectories through motion planning and reinforcement learning. The data generation process is largely automatic, requiring only a few mouse clicks to specify functional affordances (

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14.
arXiv (CS.CL) 2026-06-17

Precision Is Not Faithfulness: Coverage-Aware Evaluation of Grounded Generation with a Complete Oracle

Authors:
Juan S. Santillana↗

Reference-free faithfulness metrics verify each atomic claim a model makes against ground truth, and are increasingly used to evaluate grounded generation. We show they share a blind spot: they measure only precision – are the stated claims supported? – and therefore reward abstention, since a model can score near-perfect faithfulness by saying almost nothing. We make this measurable using Formula 1 telemetry, a domain where strategic ground truth is derived deterministically and, crucially, completely: for each decision we know the full set of facts that mattered. This completeness – absent in open-domain faithfulness benchmarks – lets us measure recall (coverage of the relevant facts) exactly, alongside precision. On a multilingual (EN/ES/PT) benchmark of 7,253 decision instances spanning 157 races, the most precise frontier model covers under half of the relevant facts and ranks last by F1, so requiring coverage reorders the systems; the same effect reappears in a second complete-oracle domain (NOAA weather forecasts). Fine-tuning small models (1B-7B) on the complete oracle closes the precision-recall gap entirely (F1 ~0.98), beating every zero-shot frontier system regardless of scale. We pair faithfulness with coverage into a single score, validate the metric (controlled perturbation; agreement across a model-free regex extractor and a cross-family LLM extractor, system-level Spearman 1.0), and give a verifier-guided generation method that improves precision and recall without references. We release the benchmark, structured annotations, metric, baselines, and an interactive demo.

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15.
arXiv (CS.LG) 2026-06-16

Diffusion Flow Matching: Dimension-Improved KL Bounds and Wasserstein Guarantees

Authors:
Marta Gentiloni Silveri↗Giovanni Conforti↗Alain Durmus↗

arXiv:2606.16610v1 Announce Type: cross Abstract: Diffusion Flow Matching (DFM) has recently emerged as a versatile framework for generative modeling, yet its theoretical convergence properties remain only partially understood. In this work, we provide refined and novel convergence guarantees for Brownian motion based DFMs, focusing on the discretization error. Our analysis is conducted under the Kullback-Leibler (KL) divergence and the 2-Wasserstein distance. Under finite-moment conditions and a mild score integrability assumption, we derive KL convergence bounds with improved dimensional dependence compared to prior work, achieving, up to our knowledge, state-of-the-art scaling under minimal conditions. We further extend the analysis to the 2-Wasserstein distance: under an additional first-order score integrability assumption and a weak log-concavity condition, we obtain convergence guarantees with dimensional dependence consistent with the KL case.

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

Spectral Analysis of Molecular Features: When Richer Features Do Not Guarantee Better Generalization

Authors:
Asma Jamali↗Tin Sum Cheng↗Rodrigo A. Vargas-Hern\'andez↗

arXiv:2510.14217v2 Announce Type: replace Abstract: The spectral properties of feature embeddings offer critical insights into model generalization and representation quality. While deep learning models are widely used for molecular property prediction, kernel methods remain competitive in low-data regimes, yet their spectral behavior is largely unexplored. We present the first comprehensive spectral analysis of kernel ridge regression across diverse representations-including molecular fingerprints (ECFP), pretrained transformers, graph neural networks, and 3D descriptors-evaluated on QM9 and 3 MoleculeNet benchmarks. Surprisingly, richer spectral features do not consistently yield better generalization performance, contradicting common representation heuristics used in self-supervised learning (SSL). Across 4 spectral metrics, only ECFP-based kernels show a strictly positive correlation with performance. Transformer and global 3D representations exhibit mixed behavior, whereas local 3D representations show consistently negative correlations. Truncation analysis further emphasizes this disparity: for local 3D representations on thermodynamic targets, fewer than 2\% of eigenvalues (and occasionally as few as 0.02\%) are needed to recover 95\% of performance, whereas ECFP and transformer kernels require significantly more. By demonstrating a strong dependence on both task and representation, our results challenge the heuristic that richer spectra inherently improve generalization, providing new guidance for evaluating representations in SSL and in label-limited scientific tasks.

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17.
arXiv (quant-ph) 2026-06-17

Breaking the bicycle frame: Coset-based quantum LDPC codes

Authors:
Arda Aydin↗Itzhak Tamo↗Alexander Barg↗

arXiv:2606.17268v1 Announce Type: new Abstract: Generalizing the construction of two-block group algebra (2BGA) codes, we introduce a family of two-block quantum LDPC codes constructed using the action of a group on the cosets of its subgroup. This replaces the regular group actions of the earlier two-block constructions and significantly expands the search space, yielding new quantum LDPC codes outside the 2BGA family. Through a computer search, we identify several new quantum LDPC codes, including weight-6 codes with parameters $[[48,8,6]]$, $[[96,8,10]]$, and $[[224,12,16]]$, as well as weight-8 codes with parameters $[[84,16,8]]$, $[[112,16,10]]$, $[[128,16,12]]$, and $[[168,16,15]]$. Furthermore, we introduce a maximally packed syndrome extraction schedule of depth $w+2$, including initialization and measurement steps, for any code with a maximum stabilizer weight of $w$ from our family. Under a standard circuit-level noise model, our codes, when decoded using BP-OSD, perform competitively with BB codes, achieving thresholds of $\approx0.65\%$ for the weight-6 family and $\approx0.35\%$ for the weight-8 family. Finally, we introduce a group-theoretic framework to generate sequences of graph-based covers of 2BGA codes, recovering and extending recent results on code constructions of this type.

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18.
arXiv (quant-ph) 2026-06-17

Frequency upconversion of infrared signals via molecular cavity optomechanical systems with gain

Authors:
Shu-Xian Quan↗Fen Zou↗Yong Li↗

arXiv:2606.17877v1 Announce Type: new Abstract: Molecular cavity optomechanical systems have recently emerged as a promising platform for enhancing infrared detection sensitivity, owing to their ability to up-convert low-frequency infrared (IR) photons to visible frequency range. Generally, under red-detuned pumping in such systems, the ideal conversion efficiency of the IR signal approaches 1. To overcome this efficiency constraint, we propose a scheme that incorporates gain into the infrared cavity of a molecular cavity optomechanical system comprising two cavities and an ensemble of N molecules. The upconversion process, which relies on IR absorption and Raman scattering associated with specific vibrational modes, is significantly amplified by the incorporation of gain under the red-detuned conditions. Moreover, our analysis demonstrates that the added noise is maintained near 0.5.

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

SAFE-Cascade: Cost-Adaptive Vision-Language Routing for Chart Question Answering

Authors:
Ayush Dwivedi↗Qixin Wang↗Ashvi Soni↗Ruoteng Wang↗Han Li↗Animesh Mahapatra↗Neeraj Agrawal↗Xintao Wu↗

Vision-language models (VLMs) are powerful for chart question answering, but invoking a VLM for every query can be unnecessarily expensive when many questions are answerable from OCR text and lightweight language reasoning. We demonstrate SAFE-Cascade, an interactive system for cost-adaptive chart question answering. Given a chart image and a natural-language question, SAFE-Cascade first extracts chart text with OCR, obtains a provisional answer from a text-only language model, and then uses a learned router to decide whether to accept the text answer or escalate to a VLM. The demo exposes this decision process to users: OCR evidence, text-only answer, routing probability, escalation decision, final answer, estimated cost, and estimated latency are shown side by side. SAFE-Cascade is designed as a transparent interface for understanding when visual grounding is actually needed. Users can upload or select charts, ask questions, inspect the evidence used by each pathway, compare text-only and VLM answers, and adjust the escalation threshold to explore the accuracy-cost frontier. The system is implemented with Azure Document Intelligence for OCR, gpt-5-mini as the text-only model, gemini-2.5-flash-image as the VLM, and a Random Forest router trained on inference-time features. On a held-out ChartQA test split of 375 examples from a 2,500-example experiment, SAFE-Cascade achieves 69.1% unified accuracy with 73.1% VLM invocation, compared with 67.7% accuracy and 100% VLM invocation for the full-VLM baseline. The observed +1.4 percentage-point difference is statistically uncertain, so we interpret SAFE-Cascade as matching full-VLM performance while reducing VLM calls by 26.9% and estimated cost by 9.3%. The demonstration shows how selective modality routing can make multimodal knowledge systems more transparent, tunable, and cost-aware.

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20.
arXiv (CS.CL) 2026-06-12

S-GBT: Smooth Growth Bound Tensor for Certified Robustness Against Word Substitution Attacks in NLP

Authors:
Mohammed Bouri↗Mohammed Erradi↗Adnane Saoud↗

Despite recent progress in Natural Language Processing (NLP), models remain vulnerable to word substitution attacks. Most existing defenses focus on first order sensitivity and measure how much the output changes when the input is slightly perturbed. However, they ignore how this sensitivity evolves, which is described by curvature. When gradients vary sharply, models can still fail. This paper introduces the Smooth Growth Bound Tensor (S-GBT), a second order method that bounds the Hessian element-wise, for which we provide formal theoretical proofs on the resulting robustness bounds. A regularization term is added during training to minimize these bounds. This yields tighter certified robustness against word substitution attacks. The change in the output under word substitution is bounded by both a linear term and a quadratic term. S-GBT is derived for two architectures: Long Short-Term Memory (LSTM) and Convolutional Neural Networks (CNN). The method is integrated directly into the training objective. Its effectiveness is evaluated on multiple benchmark datasets. The results show that combining first and second order regularization improves certified robust accuracy by up to 23.4% compared to prior methods, while clean accuracy remains competitive. These findings indicate that controlling both the gradient and its variation is a promising direction for building more robust models.

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21.
arXiv (CS.LG) 2026-06-17

Multi-Adapter PPO: A Cross-Attention Enhanced Wavelength Selection Framework for LIBS Quantitative Analysis

Authors:
Hao Li↗Man Fung Zhuo↗

arXiv:2606.17476v1 Announce Type: new Abstract: Laser-induced breakdown spectroscopy (LIBS) quantitative analysis faces critical challenges in wavelength selection due to high-dimensional spectral data and the fundamental trade-off between prediction accuracy and feature efficiency. This paper presents a novel Multi-Adapter PPO framework that transforms wavelength selection into a reinforcement learning problem, leveraging cross-attention mechanisms and multiple specialized adapters to capture complex spectral relationships. Our approach outperforms traditional Particle Swarm Optimization (PSO) by an average of 28.4\% in comprehensive score and 45.2\% in prediction accuracy across steel and coal datasets. The proposed method demonstrates superior performance in balancing prediction accuracy with feature efficiency, achieving state-of-the-art results in LIBS quantitative analysis while maintaining interpretability and computational efficiency. We released our code and dataset here: https://github.com/Hflying/MAPPO

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

MambaH-Fit: Rethinking Hyper-surface Fitting-based Point Cloud Normal Estimation via State Space Modelling

Authors:
Weijia Wang↗Yuanzhi Su↗Pei-Gen Ye↗Yuan-Gen Wang↗

We present MambaH-Fit, a state space modelling framework tailored for hyper-surface fitting-based point cloud normal estimation. Existing normal estimation methods often fall short in modelling fine-grained geometric structures, thereby limiting the accuracy of the predicted normals. Recently, state space models (SSMs), particularly Mamba, have demonstrated strong modelling capability by capturing long-range dependencies with linear complexity and inspired adaptations to point cloud processing. However, existing Mamba-based approaches primarily focus on understanding global shape structures, leaving the modelling of local, fine-grained geometric details largely under-explored. To address the issues above, we first introduce an Attention-driven Hierarchical Feature Fusion (AHFF) scheme to adaptively fuse multi-scale point cloud patch features, significantly enhancing geometric context learning in local point cloud neighbourhoods. Building upon this, we further propose Patch-wise State Space Model (PSSM) that models point cloud patches as implicit hyper-surfaces via state dynamics, enabling effective fine-grained geometric understanding for normal prediction. Extensive experiments on benchmark datasets show that our method outperforms existing ones in terms of accuracy, robustness, and flexibility. Ablation studies further validate the contribution of the proposed components.

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23.
arXiv (CS.LG) 2026-06-12

Efficient Stochastic Optimisation via Sequential Monte Carlo

Authors:
James Cuin↗Davide Carbone↗Yanbo Tang↗O. Deniz Akyildiz↗

arXiv:2601.22003v2 Announce Type: replace-cross Abstract: The problem of optimising functions with intractable gradients frequently arises in machine learning and statistics, ranging from maximum marginal likelihood estimation procedures to fine-tuning of generative models. Stochastic approximation methods for this class of problems typically require inner sampling loops to obtain (biased) stochastic gradient estimates, which rapidly becomes computationally expensive. In this work, we develop sequential Monte Carlo (SMC) samplers for optimisation of functions with intractable gradients. Our approach replaces expensive inner sampling methods with efficient SMC approximations, which can result in significant computational gains. We establish convergence results for the basic recursions defined by our methodology which SMC samplers approximate. We demonstrate the effectiveness of our approach on the reward-tuning of energy-based models within various settings.

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24.
bioRxiv (Bioinfo) 2026-06-12

The Geometry of Allostery: A Laplacian Minor Hierarchy for Many-Body Protein Communication

Authors:
Senguler Ciftci↗Erman↗

Quantifying how cooperative, many-body relationships drive allostery in protein networks remains a major challenge. To address this, we develop the Laplacian minor hierarchy, a mathematical framework that characterizes the geometric invariants of a protein network. Lower-order minors yield standard metrics including the partition function and effective distances, whereas higher-order minors define novel topological measures: cooperation indices, each bounded between zero and one, that characterize pathway correlations at increasing levels of complexity, the third-order minor determines whether allosteric pathways are correlated or uncorrelated, and the fourth-order minor quantifies how distinct pathways communicate through intermediary residues. We apply this framework to analyze the evolutionary adaptation of the PSD95pdz3 domain from Class I to Class II ligand specificity via mutations G330T and H372A. The cooperation index demonstrates a distinct evolutionary hierarchy: the G330T mutation establishes distributed pathway couplings that the H372A mutation subsequently exploits, whereas H372A alone produces minimal global changes. Furthermore, the fourth-order analysis identifies His317 as a critical intermediary node bridging the class-switching (330-372) and class-bridging (330-400) allosteric pathways. These results demonstrate that allosteric dependencies emerge only when mutations accumulate in specific combinations, with a hierarchical organization of pathways structured around position 330 and intermediary nodes His317 and Phe400. Rather than predicting allosteric mechanisms, this framework provides a mechanistic explanation for why and how allostery emerges during protein evolution.

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25.
arXiv (quant-ph) 2026-06-17

Engineering entanglement and transport in interacting quantum walks with tailored potentials

Authors:
Gaia Forghieri↗Matteo G. A. Paris↗

arXiv:2606.17825v1 Announce Type: new Abstract: Controlling the interplay between particle propagation and quantum correlation generation is a central challenge in quantum transport. Here, we investigate two distinguishable continuous-time quantum walkers evolving on parallel one-dimensional lattices, interacting via distance-dependent potentials. While on-site interactions reproduce the typical bosonic behaviour, extending the interaction to a linear potential over multiple neighbors introduces controlled Bloch-like oscillations and shifts the bound-pair regime to stronger couplings. More generally, we explore a Coulomb-like interaction parameterized by strength, spatial scaling, and decay rate. This reveals a rich phase diagram including four distinct dynamical regimes: (i) a high-entropy, oscillatory regime akin to a linear potential; (ii) a strongly localized, bound-pair regime; (iii) a novel intermediate regime combining near-ballistic spreading with strong correlations; and (iv) a weakly interacting, free-propagation regime. Notably, regime (iii) achieves concurrent optimization of transport efficiency and entanglement, offering a sweet spot for correlated quantum dynamics. Our results provide a tool for designing interaction-engineered quantum walks with potential applications in quantum information processing and simulations.

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