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01.
arXiv (CS.AI) 2026-06-24

CRAFT: A Tendon-Driven Hand with Hybrid Hard-Soft Compliance

Authors:
Leo Lin↗Shivansh Patel↗Jay Moon↗Svetlana Lazebnik↗Unnat Jain↗

arXiv:2603.12120v2 Announce Type: replace-cross Abstract: We introduce CRAFT hand, a tendon-driven anthropomorphic hand with hybrid hard-soft compliance for contact-rich manipulation. The design is based on a simple idea: contact is not uniform across the hand. Impacts concentrate at joints, while links carry most of the load. CRAFT places soft material at joints and keeps links rigid, and uses rollingcontact joint surfaces to keep flexion on repeatable motion paths. Fifteen motors mounted on the fingers drive the hand through tendons, keeping the form factor compact and the fingers light. In structural tests, CRAFT improves strength and endurance while maintaining comparable repeatability. In teleoperation, CRAFT improves handling of fragile and low-friction items, and the hand covers 33/33 grasps in the Feix taxonomy. The full design costs under $600 and will be released open-source with visionbased teleoperation and simulation integration. Project page: http://craft-hand.github.io/

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02.
arXiv (CS.AI) 2026-06-12

Multiagent Protocols with Aggregated Confidence Signals

Authors:
Ali Elahi↗Barbara Di Eugenio↗

arXiv:2606.13591v1 Announce Type: new Abstract: Confidence is used for reliability, oversight, and a range of downstream decision tasks in Natural Language Processing (NLP), yet no existing method produces or evaluates a confidence for the output of a multiagent system. Prior work uses confidence within multiagent debate (MAD) to weight messages, trigger debate, or calibrate individual agents, but it never aggregates these into a single confidence for the system itself. We introduce three protocols that produce a final answer along with a single aggregated confidence by first transforming raw confidence signals to make them comparable across models, then combining them via soft voting or a probability fusion we call Bayesian fusion. This aggregated confidence is substantially more discriminative (AUARC) than that of the best single agent or the standard debate baselines, while correctness (F1-score) stays stable and recovers the losses MAD incurs on more ambiguous tasks. Analyzing two estimators, sequence probability and self-report, alongside parametric and non-parametric calibrators, we find that calibration improves F1 for both estimators while AUARC is less reliant on it. We evaluate six homogeneous and heterogeneous debating pairs per benchmark, across five benchmarks and four task types, spanning a range of model capabilities and sizes.

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03.
arXiv (CS.LG) 2026-06-24

AsyncOPD: How Stale Can On-Policy Distillation Be?

Authors:
Wonjun Kang↗Kevin Galim↗Seunghyuk Oh↗Minjun Kang↗Sanghyun Park↗Donghoon Kim↗Minjae Lee↗Minseo Kim↗Rishabh Tiwari↗Yuchen Zeng↗Hyung Il Koo↗Kangwook Lee↗…

arXiv:2606.24143v1 Announce Type: new Abstract: On-policy distillation (OPD) trains a student on its own rollouts guided by teacher feedback and is becoming increasingly important for large language model (LLM) post-training. Like reinforcement learning (RL), however, OPD faces an on-policy systems bottleneck, as rollouts can dominate training time for reasoning workloads. Asynchronous training pipelines can alleviate this bottleneck by decoupling rollout generation from learner updates, but doing so introduces stale-policy data. While prior work has studied stale data in asynchronous RL, its effects in OPD remain underexplored. We present the first systematic study of staleness in asynchronous OPD, focusing on a practical setting where teacher feedback is implemented through local KL losses and full-vocabulary teacher logits are too expensive to store or transfer, necessitating finite teacher-score caches. We first show that KL direction changes the stale-data problem: teacher-weighted forward KL is more robust to stale rollouts, whereas student-weighted reverse KL is vulnerable. Second, for this vulnerable reverse-KL case, we study whether methods designed to stabilize asynchronous RL can mitigate OPD staleness. In our experiments, they do not improve over a simpler OPD-specific surrogate: recomputing the reverse-KL signal under the current student at learner time. Third, we analyze how finite teacher-score caches create a bias-variance tradeoff for sparse and sampled reverse-KL OPD estimators. This motivates multi-sample Monte Carlo (MC), which preserves MC correctability while reducing one-sample variance. Finally, we present and open-source AsyncOPD, a fully asynchronous OPD training pipeline built from these estimator choices. Experiments show that AsyncOPD improves training throughput by $1.6\times$ to $3.8\times$ over strict synchronous training while reaching comparable accuracy.

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04.
arXiv (CS.LG) 2026-06-15

Learning the Context of Errors: Black-Box Online Adaptation of Time Series Foundation Models

Authors:
Xilin Dai↗Yiding Liu↗Hongjie Xia↗Yifan Hu↗Zewei Dong↗Jiang-Ming Yang↗Qiang Xu↗

arXiv:2606.14222v1 Announce Type: new Abstract: The rapid evolution of Time Series Foundation Models (TSFMs) has advanced zero-shot forecasting across diverse domains. Inspired by the current form of Large Language Models, future TSFMs may be offered as commercialized, closed-source API services. However, many existing online adaptation methods still rely on white-box access for parameter fine-tuning or gradient backpropagation. This paradigm mismatch raises a question: In black-box online adaptation for TSFMs, what should we learn? We answer this with an insight: the predictive errors of the base model are conditioned on both the input and output of the base model (i.e., the context of errors). To validate this insight, we propose ORCA (Online Residual Contextual Adaptation). We conduct extensive experiments across 5 state-of-the-art TSFMs and 8 datasets to demonstrate the effectiveness of our approach. Furthermore, through ablation studies, we quantitatively analyze the impact of different adapter learning hypotheses on the final adaptation performance in black-box online adaptation. Code available at https://github.com/Fifthky/ORCA.

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

Assessment of Personality Dimensions Across Situations in Dyadic Role-Play Scenarios

Authors:
Alice Zhang↗Skanda Muralidhar↗Daniel Gatica-Perez↗Mathew Magimai-Doss↗

arXiv:2507.19137v3 Announce Type: replace-cross Abstract: Prior research indicates that users prefer assistive technologies whose personalities align with their own. This has sparked interest in automatic personality perception (APP), which aims to predict an individual's perceived personality traits. Previous studies in APP have treated personalities as static traits, independent of context. However, perceived personalities can vary by context and situation as shown in psychological research. In this study, we investigate the relationship between conversational speech and perceived personality for participants engaged in two work situations (a neutral interview and a stressful client interaction). Our key findings are: 1) perceived personalities differ significantly across interactions, 2) loudness, sound level, and spectral flux features are indicative of perceived extraversion, agreeableness, conscientiousness, and openness in neutral interactions, while neuroticism correlates with these features in stressful contexts, 3) handcrafted acoustic features and non-verbal features outperform speaker embeddings in inference of perceived personality, and 4) stressful interactions are more predictive of neuroticism, aligning with existing psychological research.

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

Optimal Transport for Machine Learners

Authors:
Gabriel Peyr\'e↗

arXiv:2505.06589v2 Announce Type: replace-cross Abstract: Modern machine learning repeatedly manipulates probability measures: empirical datasets, generated samples, latent distributions, class-conditional laws, particle systems, weights of wide networks and attention patterns. Optimal transport is useful in this setting because it compares such objects by asking how mass should move. It therefore combines a statistically meaningful notion of discrepancy with a geometry of interpolation, dual certificates and variational dynamics. This makes OT a common language for losses, generative modeling, domain adaptation, robust learning, barycenters, gradient flows and mean-field descriptions of learning algorithms. This book presents the main OT techniques with these machine-learning uses in mind. It starts from finite assignment and the Monge map viewpoint, passes to Kantorovich couplings and dual potentials, and then explains the algorithmic ideas that make transport usable: linear programming, semi-discrete cells, Sinkhorn scaling and low-dimensional projections. The same objects are then reused as a geometry of measures, giving Wasserstein distances, barycenters, gradient flows, dynamic formulations and Gaussian/Bures formulas. The final chapters emphasize the variants most relevant to modern ML: divergences and adversarial losses, entropic and unbalanced relaxations, robust or spectral ground geometries, Gromov and quantum extensions, and transport-based views of generative models, mean-field networks and attention dynamics. The goal is to keep the mathematics explicit while exposing the computational and geometric intuitions needed to turn OT into a working toolbox for machine learners.

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

Runtime Analysis of Cartesian Genetic Programming in Evolving Boolean Functions

Authors:
Duc-Cuong Dang↗Roman Kalkreuth↗Andre Opris↗

arXiv:2606.15923v1 Announce Type: cross Abstract: Cartesian Genetic Programming (CGP) is among the practical and popular forms of Genetic Programming as it uses a graph-based representation of programs. This paper presents a first runtime analysis of CGP in evolving Boolean functions using complete training sets. We prove an asymptotic bound $O(n D^5)$ for the expected number of fitness evaluations of CGP to construct a conjunction of $n$ inputs using at most $D \geq n-1$ binary gates, a minimal function set, and even with a strict survival selection. When the non-strict selection is used, the bound is improved to $O(n D^4)$. Our analysis reveals interesting characteristics of CGP induced search, which have been only observed empirically. In particular, enabling the acceptance of equally good solutions, including those with connected gates non-contributing to fitness, can lead to a speedup, and consequently a better asymptotic time bound. In contrast to conjunctions, we also prove a negative result which shows that CGP requires exponential time to evolve an exclusive disjunction. Experiments evolving conjunctions complement our theoretical findings. The use of incomplete training sets is found to further reduce the average number of fitness evaluations while maintaining a good level of generalisation.

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08.
arXiv (CS.AI) 2026-06-15

STaR-DRO: Stateful Tsallis Reweighting for Group-Robust Structured Prediction

Authors:
Samah Fodeh↗Ganesh Puthiaraju↗Elyas Irankhah↗Afshan Khan↗Sreeraj Ramachandran↗Linhai Ma↗Srivani Talakokkul↗Sarah Schellhorn↗

arXiv:2604.09737v2 Announce Type: replace-cross Abstract: Structured prediction with large language models requires outputs that are label-accurate, ontology-constrained, structurally valid, and evidence-grounded under label imbalance and heterogeneous group difficulty. We present a unified framework for ontology-constrained generation. First, we introduce a modular prompt-engineering architecture combining XML-style structure, expert disambiguation rules, chain-of-thought reasoning, metadata-aware decision logic, schema contracts, and a self-validation gate. It targets recurrent in-context failures, including format drift, label ambiguity, evidence hallucination, and metadata-conditioned confusion. Second, we propose STaR-DRO, combining Tsallis mirror ascent, sparse entmax-style primal mapback, EMA-smoothed group-loss tracking, rescaled ascent signals, and bounded excess-only multipliers. Unlike conventional DRO, which relies on dense Shannon-entropy exponentiated-gradient updates, can introduce high-variance stochastic reweighting, assigns positive adversarial mass to groups that are not persistently hard, and incurs costs through simplex competition, STaR-DRO upweights only persistently hard groups without suppressing easier ones. We evaluate the framework on EPPC Miner, a clinically grounded high-stakes structured-prediction task requiring hierarchical label prediction and evidence-span extraction from patient-provider secure messages. Across 1B-70B Llama models, prompt engineering improves zero-shot extraction, yielding an average label F1 gain of +14.46 and a Span F1 gain of +17.40. Building on supervised fine-tuning, STaR-DRO further improves accuracy and robustness, increasing average label F1 by +1.08 and +2.20 while reducing mean groupwise validation cross-entropy by 21.3% and 14.8% relative to SFT and standard DRO, respectively. These results advance reliable automated communication mining for patient-centered clinical care analysis.

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09.
arXiv (math.PR) 2026-06-15

Longest weakly increasing subsequences of discrete random walks on the integers with heavy tailed distribution of increments

Authors:
Jos\'e Ricardo G. Mendon\c{c}a↗Marcelo V. Freire↗

arXiv:2603.29047v2 Announce Type: replace-cross Abstract: We investigate the behavior of the length of the longest weakly increasing subsequences (weak LIS) of $n$-step random walks with nonzero integer increments $k = \pm 1, \pm 2, \dots$ given by a symmetric heavy tailed mass distribution proportional to $|k|^{-1-\alpha}$ for several values of the real parameter $\alpha > 0$ together with that of the simple random walk ($k=\pm 1$), to which the $n$-step heavy tailed walks reduce when $\alpha$ grows large enough that step jumps beyond $\pm 1$ become essentially absent on the scale of $n$. By means of exploratory fits, weighted nonlinear least squares, and nested-model comparisons, we found that the sample average length $\langle{L_{n}}\rangle$ scales like $\langle{L_{n}}\rangle \sim \sqrt{n}\log{n}$ when the distribution of increments has finite variance ($\alpha > 2$) and $\langle{L_{n}}\rangle \sim n^{\theta}$ with a varying exponent $\theta > 0.5$ when the variance is infinite ($\alpha \leq 2$). Distributional diagnostics indicate that the bulk of the $L_{n}$ distribution is very well-approximated by a lognormal model, though systematic deviations are observed in the tails. Our results corroborate and expand upon previous results for the LIS of other types of heavy-tailed random walks and raise a conjecture as to whether the distribution of $L_{n}$ is given, or can be effectively described, by a lognormal distribution.

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10.
arXiv (math.PR) 2026-06-19

Optimal Sparsification of Gaussian Processes

Authors:
Shivam Nadimpalli↗

arXiv:2606.19763v1 Announce Type: new Abstract: We prove an optimal dimension-free sparsification theorem for suprema of centered Gaussian processes. Given a bounded set $T\subseteq\mathbb{R}^n$, we show that the supremum of the canonical Gaussian process on $T$ can be $L^2$-approximated by the supremum of a shifted subprocess indexed by only $\exp(O(1/\varepsilon^2))$ points, with error at most $\varepsilon$ times the Gaussian width of $T$. In particular, the size of the approximating process is independent of both the ambient dimension and the cardinality of the original index set. This improves a recent sparsification theorem of De, Nadimpalli, O'Donnell, and Servedio (2026) by an exponential factor, and we show that the dependence on $\varepsilon$ is tight up to constants in the exponent. As consequences, we obtain an exponentially improved junta theorem for norms over Gaussian space and sharpen results on learning, property testing, and polyhedral approximation of convex sets under the Gaussian measure. The proof is based on an interpolation argument that combines Sudakov's minoration with the Brascamp–Lieb inequality.

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11.
medRxiv (Medicine) 2026-06-17

The Unreliable Judges: Assessing Reproducibility and Self-Preference Bias of LLMs as Free-Text Evaluators

Authors:
Alvarez-Arenas↗J. I↗mananes↗jimenez-carretero↗Sanchez-Cabo↗

Large Language Models (LLMs) are transforming clinical practice and research, but their adoption requires rigorous evaluation. While human assessment is ideal, its cost has driven the widespread use of LLMs as evaluators. We introduce an open-source reciprocal framework comparing 71 human experts against six LLMs. AI evaluators show a strong self-preference bias, yet neither group reliably identified whether a response was human- or AI-generated. AI scores correlated with surface features such as length and lexical diversity, whereas human scores did not. By probing the evaluator's hidden states and applying targeted steering, we show that verbosity is a major causal driver of the bias. Moreover, shuffling question-response pairings shows that long responses keep high scores even when they no longer answer the question, whereas short ones do not, demonstrating that AI judges reward verbosity largely independently of content alignment. Finally, API-based and batch inference inflate stochasticity, underscoring the need for controlled deployment.

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12.
arXiv (CS.LG) 2026-06-17

Fast Nonparametric Conditional Independence Testing via Two-Stage Regression

Authors:
Eric V. Strobl↗

arXiv:2606.18011v1 Announce Type: cross Abstract: Constraint-based causal discovery relies on repeated conditional independence tests, but fast nonparametric tests often sacrifice calibration, especially when variables depend on the conditioning set through nonlinear relationships. We introduce BLITZ (Broad-to-Local Independence Testing via residualiZation), a nonparametric conditional independence test designed to run well under a second while maintaining the accuracy needed for the thousands of queries performed by constraint-based causal discovery algorithms. BLITZ first removes broad smooth dependence on the conditioning set using low-order polynomial regression, then applies a small nonlinear feature map and residualizes those features with shallow tree regressions. The resulting statistic tests residual cross-covariance, with a moment-matched chi-square approximation to the null distribution. We show theoretically that the two-stage design reduces the effective complexity faced by the tree residualizers, allowing shallow trees to control residual conditional-mean bias while avoiding excessive overfitting. In simulations, BLITZ provides better null calibration than fast kernel, random-feature, and regression-based competitors while remaining among the fastest methods tested. In causal discovery experiments on synthetic graphs and flow-cytometry data, BLITZ yields more reliable endpoint orientations among retained adjacencies and competitive structural recovery. These results suggest that broad-to-local residualization is a practical route to calibrated, scalable nonparametric conditional independence testing for causal discovery.

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13.
arXiv (CS.CL) 2026-06-11

FOCUS: DLLMs Know How to Tame Their Compute Bound

Authors:
Kaihua Liang↗Xin Tan↗An Zhong↗Hong Xu↗Marco Canini↗

Diffusion Large Language Models (DLLMs) offer a compelling alternative to Auto-Regressive models, but their deployment is constrained by high decoding cost. In this work, we identify a key inefficiency in DLLM decoding: while computation is parallelized over token blocks, only a small subset of tokens is decodable at each diffusion step, causing most compute to be wasted on non-decodable tokens. We further observe a strong correlation between attention-derived token importance and token-wise decoding probability. Based on this insight, we propose FOCUS, an inference system designed for DLLMs. By dynamically focusing computation on decodable tokens and evicting non-decodable ones on-the-fly, FOCUS increases the effective batch size, alleviating compute limitations and enabling scalable throughput. Empirical evaluations demonstrate that FOCUS achieves up to 3.52$\times$ throughput improvement over the production-grade engine LMDeploy in large-batch settings, while preserving or improving generation quality across multiple benchmarks.

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

DiFlow-TTS: Compact and Low-Latency Zero-Shot Text-to-Speech with Discrete Flow Matching

Authors:
Ngoc-Son Nguyen↗Thanh V. T. Tran↗Hieu-Nghia Huynh-Nguyen↗Truong-Son Hy↗Van Nguyen↗

Zero-shot text-to-speech (TTS) has made significant progress in replicating unseen voices, yet balancing generation quality and inference efficiency remains challenging. Autoregressive models suffer from high latency, while diffusion-based approaches are constrained by training-time configurations. Moreover, most flow-based methods operate in continuous space, which introduces optimization challenges because continuous token spaces are inherently more complex than discrete ones. To address these limitations, we propose DiFlow-TTS, a novel zero-shot TTS framework based on discrete flow matching. The model consists of a deterministic Phoneme-Content Mapper for linguistic modeling and a Factorized Discrete Flow Denoiser that simultaneously generates prosody and acoustic token streams. Experimental results demonstrate the effectiveness of our approach across multiple evaluation metrics.

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

Enhanced Low-Density Region Exploration in Classifier-Guided Diffusion Models Through Modified Reverse Diffusion Sampling

Authors:
Jagriti Singh↗Shekhar Verma↗Muneendra Ojha↗

arXiv:2606.13347v1 Announce Type: new Abstract: Diffusion models have emerged as state-of-the-art generative models for high-fidelity image synthesis, particularly in their classifier-free guided and classifier-guided forms. However, standard classifier guidance concentrates probability mass around high-density class mean, leading to poor coverage of rare samples in the tails of the class-conditional distributions. Recent work on diffusion-based tail sampling mitigates this by training an additional low-density-seeking classifier with a synthetic-vs-real discriminator, at the cost of additional networks and training. In parallel, a number of samplers and distillation techniques accelerate or refine diffusion sampling, but do not explicitly address long-tail coverage. We propose a purely sampling-time, density-aware extension of classifier-guided conditional diffusion model that targets low-density regions without any additional training. We have applied guidance at noisy images not on predicted noise like most diffusion models. Starting from a pretrained conditional diffusion model and classifier on ImageNet, we modify the guided reverse dynamics by steering trajectories toward low-confidence regions via the modified classifier gradient, and at each time step, we also guide the sampling process toward the predicted real image. 1st guidance helps explore low-probability samples, and 2nd guidance helps to generate samples to be close to the real data manifold. The proposed sampler consistently improves ADM model recall at 64x64 resolution while maintaining a comparable FID, and with a 256x256 ADM model, we showed the results visually with different combinations of both guidance. We also showed that standard ADM classifier guidance, combined with predicted real image guidance, helps generate high perceptual quality samples with a 256x256 ADM model on ImageNet.

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17.
arXiv (CS.LG) 2026-06-15

Nonlocal Bayesian Modeling of Continuous Spatio-Temporal Dynamics

Authors:
Jaeyeong Lee↗Heeyoung Kim↗

arXiv:2606.14313v1 Announce Type: cross Abstract: Real-world spatio-temporal forecasting must handle irregular time points, spatially sparse observations, and the need for uncertainty quantification. This setting is often further compounded by nonlocal interactions (long-range spatial coupling). Modeling continuous-space, continuous-time nonlocal dynamics naturally leads to infinite-dimensional integro-differential equations (IDEs), making principled Bayesian inference intractable. We propose the NonLocal Bayesian Spatio-Temporal model (NLBST), a hierarchical Bayesian framework for continuous spatio-temporal fields that learns explicit nonlocal coupling while retaining tractable inference. NLBST represents the latent field via a coordinate-based spatial basis expansion and models the coefficient process with a continuous-time ODE whose learnable linear operator corresponds to a Galerkin reduction of a nonlocal IDE; a Neural ODE residual captures additional nonlinear dynamics. A linear-Gaussian observation model enables Kalman-style sequential updates under missing and irregular observations, while the spatial basis representation enables inductive prediction at unmeasured locations without retraining. Global parameters are learned via variational inference, and uncertainty is handled through a Bayesian hierarchy. Experiments on synthetic and real-world datasets demonstrate strong forecasting and spatial generalization with well-calibrated uncertainty, yielding substantial gains over baselines in strongly nonlocal and partially observed regimes.

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18.
arXiv (quant-ph) 2026-06-15

Compact graphs and quantum automorphisms

Authors:
Pedro Baptista↗Gabriel Coutinho↗Chris Godsil↗Simon Schmidt↗

arXiv:2606.13928v1 Announce Type: new Abstract: Compact graphs are graphs for which the fractional automorphism polytope has no genuinely fractional vertices. This paper proposes a quantum analogue of this idea by evaluating the fundamental magic unitary of the quantum automorphism group on states, which we show to produce a closed convex set of doubly stochastic matrices sitting between the classical automorphism polytope and the full fractional automorphism polytope. Our main result is that the natural quantum analogue of compactness is classical, that is, a quantum compact graph is classically compact. We also relate this set to the quantum orbital algebra and obtain a hierarchy of classical and quantum compactness pseudo notions. The framework recovers familiar consequences of compactness through commutants and suggests quantum analogues of generous transitivity and distance-transitivity. We also isolate examples and open problems indicating where quantum symmetries may strictly refine the classical compactness theory.

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19.
arXiv (math.PR) 2026-06-19

Power-law hypothesis and (un)fairness of PageRank on undirected multi-type PAMs

Authors:
Christian Borgs↗Florian Henning↗Remco van der Hofstad↗Nelly Litvak↗

arXiv:2606.19583v1 Announce Type: new Abstract: The preferential attachment model (PAM) describes the sequential growth of a network based on the "rich-get-richer" principle. Several versions of it have become established for modeling, e.g., citation networks, capturing a power-law degree distribution. Directed versions of the preferential attachment model where the edges are directed from the new to the old vertices have been the subject of extensive research. They have been shown to exhibit remarkable properties such as heavier tails for the limiting graph-normalized PageRank than for the in-degrees. By contrast, for the undirected version, we recently showed that PageRank has similar tails as the degree. In the present paper, we discuss the PageRank asymptotics for a multi-type version of the undirected PAM (here vertices have different colors), complementing previous results of Antunes, Bhamidi, Banerjee and Pipiras on the asymptotics of PageRank on similar directed multi-type or colored PAMs. Our studies are motivated by the aim to go beyond the rigid rule of edge orientation in directed preferential attachment models. As the main result, for the case of a finite set of colors, we show that the power-law hypothesis for PageRank is fulfilled also for the colored undirected PAM, where, by contrast to the directed case, the power-law exponent is color-dependent for some choices of the initial color distribution and the attractiveness function. For the specific case of a two-type model, we discuss implications of our results on fairness in sampling underrepresented nodes from the network.

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20.
Nature (Science) 2026-06-24

Zero-shot design of drug-binding proteins via neural iterative selection−expansion

Authors:
Benjamin Fry↗

The design of proteins that bind to small molecules has been challenging because it requires simultaneous optimization of the protein sequence, protein structure and ligand conformation1–7. Current deep-learning algorithms have struggled to navigate this landscape, precluding the zero-shot design of binders. Here we show that by combining two neural networks in an iterative design algorithm, small-molecule binding proteins can be created from scratch with high accuracy. We trained a graph neural network—ligand-aware sequence engineering message-passing neural network (LASErMPNN)—to design compatible protein sequences for an input protein backbone and docked ligand. We paired  LASErMPNN with a structure predictor that models a three-dimensional protein–ligand complex for an input protein sequence and ligand identity. The closed-loop iteration of these reciprocal networks optimized sequence–structure–ligand compatibility, and outperformed a comparable design loop using a physics-based energy function. We used our strategy, termed neural iterative selection–expansion (NISE), to design proteins that, using different folds, specifically bind to two chemically distinct small-molecule drugs, exatecan and apixaban, with success rates of 100% and 83%, respectively. The tightest NISE binders had nanomolar-to-picomolar affinities, surpassing those of the next-leading method by 70-fold for exatecan and nearly 10,000-fold for apixaban. LASErMPNN then suggested two amino-acid substitutions that improved the affinity of the tightest exatecan binder by 100-fold without any experimental input. The optimized binder protected the labile lactone ring of exatecan from hydrolysis for days. Our work describes a general recipe for using neural networks to automate the design of small-molecule binding proteins for applications in drug delivery, sensing and catalysis.  By pairing two neural networks in an iterative optimization algorithm, small-molecule binding proteins can be designed from scratch with high accuracy, affinity and success rates, showing promise for applications in drug delivery and sequestration.

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21.
medRxiv (Medicine) 2026-06-22

Toward less intrusive pubertal assessment: longitudinal evaluation of tanner and non-tanner metrics in East African adolescents

Authors:
Anok↗J. J↗Prodger↗J. L↗White↗Yang↗Park↗D. E↗Bukenya↗S. P↗Kiboneka↗Agaba↗…

Background: Accurate pubertal assessment is essential in pediatric endocrinology and adolescent health research. While Tanner staging remains the gold standard, its subjective nature and invasive genital examination limit feasibility and acceptability, especially in longitudinal studies and culturally sensitive settings. This study evaluated less intrusive pubertal assessment combinations that maintain discriminative accuracy. Methods: We conducted a longitudinal study among 200 uncircumcised, sexually naive males aged 15-17 years in Southwestern Uganda, with quarterly follow-up over three years. Clinicians assessed Tanner staging metrics (pubic hair, testicular volume, penile length, scrotal color), axillary hair, and serum testosterone. Markov transition models estimated Tanner stage progression. Ordinal logistic regression and area under the receiver operating characteristic curve (AUC) analyses quantified discriminative performance of individual and combined metrics. Results: At baseline, participants were distributed across Tanner stages II (6.0%), III (13.5%), IV (55.0%), and V (25.5%). Among individual metrics, pubic hair distribution best predicted overall Tanner stage (AUC=0.867), while penile length was least predictive (AUC=0.833). The full four-metric Tanner model achieved high discrimination (AUC=0.993). However, a less intrusive combination of pubic hair and scrotal color achieved comparable discrimination (AUC=0.942), improving to AUC=0.953 with axillary hair and age. Markov modeling demonstrated frequent bidirectional transitions between Tanner stages IV and V, reflecting variability in longitudinal staging. Conclusions: A minimally intrusive assessment combining pubic hair, scrotal color, axillary hair, and age reliably predicts pubertal stage, offering an acceptable alternative to traditional Tanner staging for research and surveillance contexts where genital manipulation is impractical or unethical.

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22.
arXiv (CS.LG) 2026-06-17

Half a Link can Be Enough to Predict a Whole Link: Understanding Generalization in Knowledge Graph Foundation Models

Authors:
Cosimo Gregucci↗Obaidah Theeb↗Daniel Hernandez↗Antonio Vergari↗Steffen Staab↗

arXiv:2606.18001v1 Announce Type: new Abstract: Knowledge graph (KG) foundation models (KGFMs) are zero-shot generalizers: trained once, they can predict links on unseen graphs without retraining. However, understanding when and how they can robustly generalize across KGs is still an open question. In this paper, we shed some light on their generalization mechanisms highlighting how their performance on unseen KGs is not uniform when it comes to partially seen links, which we call half-links. In fact, we show that to predict a test triple $(h,r,t)$ it might suffice in practice to have observed the half-link $(h,r)$ or $(r,t)$ in the inference graph. This yields a taxonomy of four scenarios when combinations of these half-links are observed or not. In a rigorous stratified analysis over these scenarios, we reveal that SoTA KGFMs use seen half links for predictions, while unseen half-links pose different challenges. As such, our finer-grained taxonomy can be a diagnostic protocol for robust KGFM generalization and highlights where novel KGFMs can improve.

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23.
arXiv (CS.LG) 2026-06-24

Experiments with Optimal Model Trees

Authors:
Sabino Francesco Roselli↗Eibe Frank↗

arXiv:2503.12902v4 Announce Type: replace Abstract: Model trees provide an appealing way to perform interpretable machine learning for both classification and regression problems. In contrast to ``classic'' decision trees with constant values in their leaves, model trees can use linear combinations of predictor variables in their leaf nodes to form predictions, which can help achieve higher accuracy and smaller trees. Typical algorithms for learning model trees from training data work in a greedy fashion, growing the tree in a top-down manner by recursively splitting the data into smaller and smaller subsets. Crucially, the selected splits are only locally optimal, potentially rendering the tree overly complex and less accurate than a tree whose structure is globally optimal for the training data. In this paper, we empirically investigate the effect of constructing globally optimal model trees for classification and regression with linear support vector machines at the leaf nodes. To this end, we present mixed-integer linear programming formulations to learn optimal trees, compute such trees for a large collection of benchmark data sets, and compare their performance against greedily grown model trees in terms of interpretability and accuracy. We also compare to classic optimal and greedily grown decision trees, random forests, and support vector machines. Our results show that optimal model trees can achieve competitive accuracy with very small trees. We also investigate the effect on the accuracy of replacing axis-parallel splits with multivariate ones, foregoing interpretability while potentially obtaining greater accuracy.

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24.
arXiv (math.PR) 2026-06-19

The t-Split Two-Periodic Aztec Diamond Model

Authors:
Meredith Shea↗

arXiv:2606.19507v1 Announce Type: new Abstract: In this work we consider an Aztec diamond model split into two unequal regions which are asymptotically fixed in size. Each region is weighted with a distinct two-periodic weighting. We refer to this model as the t-split two-periodic Aztec diamond, to signify its difference from the previous work title Split Two-Periodic Aztec Diamond, where the model was split into two equal regions. We derive an integral expression for the correlation kernel of the model and give a partial description of the scaling limit behavior, along with a conjecture for the remainder. We refer to the larger and smaller sides of the model as the dominant and non-dominant sides, and to the location of the weight change as the interface. The dominant side exhibits a limit shape that depends only on its own weighting and is identical to that of the two-periodic Aztec diamond, while the non-dominant side appears to have a novel limit shape that depends on both weightings and the location of the interface. Lastly, we consider the complete limit shape in the case where the dominant side two-periodic parameter goes to 0.

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25.
Nature (Science) 2026-06-08

Daily briefing: Human embryo genomes precisely altered

Authors:
Flora Graham↗

The use of ‘base editing’ to precisely tweak human embryos has divided researchers. Plus, the number of lives saved by less-polluting cars in China and how to tip the world towards a sustainable future. The use of ‘base editing’ to precisely tweak human embryos has divided researchers. Plus, the number of lives saved by less-polluting cars in China and how to tip the world towards a sustainable future.

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