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

Equivariant Graph Neural Networks Improve Optical Spectra Prediction for Materials Screening

作者:
Kasper Helverskov Petersen↗Fran\c{c}ois R J Cornet↗Martin Ovesen↗Mikkel Jordahn↗Kristian S. Thygesen↗Mikkel N. Schmidt↗

arXiv:2606.19133v1 Announce Type: cross Abstract: Scalable prediction of optical spectra is a critical component of high-throughput materials screening for optoelectronic applications such as solar cells. Existing surrogate models are trained on spectra computed from lower levels of theory or rely on rotation-invariant scalar features, limiting their geometric expressiveness. We explore the use of equivariant graph neural networks for optical spectra prediction, adapting GotenNet to this task and evaluating it on multiple datasets including a recently published collection of 10,533 structures with spectra computed at the level of the random phase approximation (RPA). The proposed model outperforms the current state of the art, with the largest gains in the 0-8 eV range and on predicting the static real permittivity, both of particular relevance for thin-film optics.

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

The Machine Learning Approach to Moment Closure Relations for Plasma: A Review

作者:
Samuel Burles↗Enrico Camporeale↗

arXiv:2511.22486v3 Announce Type: replace-cross Abstract: The requirement for large-scale global simulations of plasma is an ongoing challenge in both space and laboratory plasma physics. Any simulation based on a fluid model inherently requires a closure relation for the high order plasma moments. This review compiles and analyses the recent surge of machine learning approaches developing improved plasma closure models capable of capturing kinetic phenomena within plasma fluid models. We survey two methodological families: neural-network surrogates (from multilayer perceptrons to Fourier neural operators, the latter recently reproducing both linear and non-linear Landau damping online within a fluid solver) and equation-discovery methods such as sparse regression; and organise the studies by whether they are tested offline against reference data or online within a time-evolving solver. We outline the challenges associated with machine-learning closures, including off-diagonal pressure-tensor accuracy, generalisation beyond the training distribution, and stable integration into large-scale simulations, and the directions future research might take to address them.

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

How to Detect and Measure the AI Dangers to Democracy

作者:
Giulia Sandri↗Claudio Novelli↗

arXiv:2606.16054v1 Announce Type: cross Abstract: Research on artificial intelligence and democracy has grown quickly over the last decade. A shared conclusion in this literature is that AI does not create new democratic problems so much as it makes old ones worse. We now see this across information ecosystems, in elections, and in public administration. However, despite growing evidence, we lack a clear way to prioritize risks in this area, compare them across domains, and identify where democratic control is most likely to break down. So, our problem is: How can we systematize the problems that AI systems pose to democratic processes? This paper argues that principal agent theory may fit the task. In many phases of democratic systems, principals delegate key functions to AI systems and their providers without really being able to monitor how these systems operate or the outputs they produce. Treating AI as a delegation problem helps identify accountability gaps and other governance failures. Most importantly, as we shall illustrate, it provides metrics for empirical assessments of AI impact on democracy. As a second analytical element, we draw on the NIST AI Risk Management Framework and its seven characteristics of trustworthy AI, which supply substantive criteria for evaluating delegated tasks. Operationalized across the three domains through measurable indicators and domain specific trustworthiness criteria, we propose an analytical framework that centers on institutional assessability as the central condition for democratic control over AI. However, we stress that how severe a harm is, and how much risk is acceptable, are evaluative judgments that current methodologies neither acknowledge nor operationalize. This becomes acute when such evaluative judgments are (silently) delegated to private vendors. We identify this as a strong limitation left for future work.

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

Which Models Are Our Models Built On? Auditing Invisible Dependencies in Modern LLMs

作者:
Sanjay Adhikesaven↗Haoxiang Sun↗Sewon Min↗

Modern LLM training pipelines increasingly rely on other models to generate data, filter corpora, judge outputs, and guide development decisions. These dependencies are recursive: a model may depend on an upstream artifact whose own dependencies are documented only in separate releases and artifacts. As a result, the full dependency structure is fragmented across heterogeneous public artifacts, with complexity and recursive depth far outpacing humans' ability to trace. We introduce ModSleuth, an agentic system that recursively reconstructs LLM dependency graphs from public artifacts with source-grounded evidence. We find that the primary challenge is no longer information extraction, but defining what constitutes a dependency and reconciling artifact references across inconsistent documentation. We address these challenges through a formalization that distinguishes direct and indirect dependencies, represents heterogeneous pipeline roles through operation-centered relationships, and resolves artifact identities across names, versions, and repositories. Applying ModSleuth to four public-artifact-rich LLM releases, we recover 1,060 source-verified dependencies and construct large-scale dependency graphs of modern LLM development. These graphs reveal multi-hop license obligations, train-evaluation coupling, discrepancies between released and training-time artifacts, and documentation inconsistencies that would otherwise be difficult to uncover. We release ModSleuth and the resulting dependency graphs to support transparent analysis of the increasingly complex ecosystems underlying modern LLMs.

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05.
medRxiv (Medicine) 2026-06-16

Validating an Early Pregnancy HbA1c as the Screening Test for Gestational Diabetes Mellitus: Findings from PRISMA Pakistan Cohort

作者:
Naz↗Yazdani↗Hoodbhoy↗Ghebremihael-Weldeselassie↗Mazhar↗Hotwani↗Jehan↗Nisar↗M. I↗Iqbal↗

Background: Early identification of gestational diabetes mellitus (GDM) is critical to improving maternal and neonatal outcomes, particularly in resource-constrained settings where universal oral glucose tolerance testing (OGTT) is burdensome. We assessed whether early-pregnancy HbA1c alone or combined with common risk factors can predict GDM and reduce the burden of OGTT requirements in a peri-urban cohort in Karachi, Pakistan. Methods: We conducted a secondary analysis of the Pregnancy Risk Infant Surveillance and Measurement Alliance (PRISMA) Pakistan cohort. Women enrolled before 20 weeks' gestation with available early-pregnancy HbA1c and a 2-hour 75g OGTT at 24 to 28 weeks were included. We externally validated GDM prediction models originally developed in the STRiDE-India cohort. Model performance was evaluated using receiver operating characteristic (ROC) curves and area under the curve (AUC). We assessed four models: HbA1c alone (Model 1a); age, BMI, and family history of diabetes mellitus (FH DM) (Model 1b); HbA1c combined with age, BMI, and FH DM (Model 2); and an extended model, i.e., Model 2 combined with socioeconomic status, gestational age, parity, systolic and diastolic blood pressure (Model 3). A dual-threshold approach was applied to assess rule-in and rule-out performance. Results: Among 2,489 women, GDM incidence was 7.5% (n=186). Models with a broader set of predictors demonstrated higher AUC values, with Model 2 achieving an AUC of 0.61 (95% CI: 0.57, 0.66). Including additional factors (Model 3) did not further improve predictive ability (AUC: 0.62; 95% CI: 0.58, 0.66). In addition, at predefined thresholds, Model 2 achieved sensitivity of 73.7% (rule-out) and specificity of 83.5% (rule-in), with the potential to reduce OGTT requirements (58.5%). Conclusions: Early-pregnancy risk stratification using HbA1c combined with simple clinical predictors offers a pragmatic approach to streamline GDM screening among high-risk pregnant women. A dual-threshold strategy using Model 2 could reduce reliance on universal OGTT while prioritizing high-risk women for confirmatory testing.

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06.
arXiv (math.PR) 2026-06-12

The Lov\'{a}sz Local Lemma: Foundations and Applications

作者:
Igal Sason↗

arXiv:2603.07245v5 Announce Type: replace-cross Abstract: The Lov\'{a}sz Local Lemma (LLL) is a central tool in probabilistic combinatorics, providing a sufficient condition under which a finite collection of undesirable events with limited dependencies can be simultaneously avoided with positive probability. This paper offers a self-contained expository treatment of the lemma and its strengthened versions, emphasizing mathematical foundations, conceptual clarity, and applications. We begin with a pedagogically motivated proof of the LLL based entirely on unconditional probability inequalities. Particular attention is given to the symmetric form of the lemma and several subsequent strengthenings. The paper also discusses a variety of classical applications of both the symmetric and asymmetric forms of the LLL in combinatorics and graph theory, including bounds for the edge-disjoint paths problem, satisfiability of Boolean formulas in conjunctive normal form, lower bounds on diagonal and off-diagonal Ramsey numbers, hypergraph coloring results, structural properties of directed graphs, and acyclic graph colorings. Additional observations and refinements are provided throughout. We also introduce the algorithmic framework of Moser and Tardos, highlighting its constructive counterpart to the LLL, together with an introduction to the entropy-compression principle. The lopsided LLL, a refinement of the LLL, is presented along with an application to the Latin transversal problem. We further discuss the cluster-expansion lemma and its relation to the LLL, and present an alternative treatment of the Latin transversal problem from the cluster-expansion perspective that yields an improved result. The paper concludes with a high-level overview of the iterated LLL, also known as the semi-random method.

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07.
arXiv (math.PR) 2026-06-19

The central heat trace on large compact classical groups

作者:
Thibaut Lemoine↗Myl\`ene Ma\"ida↗

arXiv:2511.08288v2 Announce Type: replace-cross Abstract: We study the large-$N$ asymptotics of the central trace of the heat kernel on compact classical groups. For every classical family $G_N\subset \mathrm{GL}_N(\C)$, we prove a full large-$N$ asymptotic expansion, using a highest weights/partitions correspondence adapted to the large-rank regime, under which the eigenvalues of the Laplace–Beltrami operator stabilize as observables in the algebra of shifted symmetric functions. Then, we prove a random surface representation of the trace in terms of ramified coverings of the torus. We provide two independent applications: an explicit large-rank counting law for the Casimir spectrum, with exponential Hardy–Ramanujan-type growth in contrast with the polynomial behavior of Weyl's law at fixed rank, and a rigorous probabilistic formulation of the Yang–Mills/Hurwitz duality on a two-dimensional torus initiated by Gross and Taylor, completing a previous work of the authors. We also extend this duality to a Yang–Mills/Gromov–Witten duality by expressing the coefficients of the central heat trace as explicit functionals of the generating function of Gromov–Witten invariants.

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08.
arXiv (quant-ph) 2026-06-11

Fast Adiabatic Quantum Gates via Hyperfine Intermediate States

作者:
Jiayin Fan↗Xingdong Zhao↗Manqi Zhang↗Fangfang Xie↗Jing Qian↗

arXiv:2606.11655v1 Announce Type: new Abstract: The appeal of adiabatic quantum computing lies in its intrinsic robustness against various technical imperfections, making it attractive for many quantum information applications. However, it faces a fundamental challenge: accelerating the adiabatic operations while preserving adiabaticity within the qubit coherence time. In this article, we propose an electromagnetically induced transparency-based adiabatic CNOT gate protocol which harnesses atomic hyperfine intermediate states (HISs) to speed up the adiabatic evolution. The HISs, naturally-existed in two-photon transitions, often need to be suppressed due to their significant decay errors. In contrast, this paper introduces a novel method that utilizes appropriately chosen HISs not only to enhance the adiabaticity in STAY pathway but also to accelerate the population transfer in TRANSFER pathway. Through pulse optimization, we achieve adiabatic gate fidelities exceeding 0.9991 within 0.3903 {\mu}s in realistic Cs atomic setups. To demonstrate the generality of protocol we further assess the impact of decays from multiple HIS and extend our model to arbitrary number of states, providing a practical route toward fast and robust adiabatic quantum gates in Rydberg-atom platforms.

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09.
Nature (Science) 2026-06-11

‘Footballers are not superheroes’: we must tackle the mental and physical pressures of elite sport

作者:
David Adam↗

As the men’s football World Cup gets under way, how the game weighs on the health of athletes still isn’t talked about enough, says player-turned-medic Vincent Gouttebarge. As the men’s football World Cup gets under way, how the game weighs on the health of athletes still isn’t talked about enough, says player-turned-medic Vincent Gouttebarge.

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10.
arXiv (CS.CV) 2026-06-17

Fluently Lying: Adversarial Robustness Can Be Substrate-Dependent

作者:
Daye Kang↗Hyeongboo Baek↗

The primary tools used to monitor and defend object detectors under adversarial attack assume that when accuracy degrades, detection count drops in tandem. This coupling was assumed, not measured. We report a counterexample observed on a single model: under standard PGD, EMS-YOLO, a spiking neural network (SNN) object detector, retains more than 70% of its detections while mAP collapses from 0.528 to 0.042. We term this count-preserving accuracy collapse Quality Corruption (QC), to distinguish it from the suppression that dominates untargeted evaluation. Across four SNN architectures and two threat models (l-infinity and l-2), QC appears only in one of the four detectors tested (EMS-YOLO). On this model, all five standard defense components fail to detect or mitigate QC, suggesting the defense ecosystem may rely on a shared assumption calibrated on a single substrate. These results provide, to our knowledge, the first evidence that adversarial failure modes can be substrate-dependent.

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11.
arXiv (CS.AI) 2026-06-16

Z-Plane Neural Networks: Bounded Geometric Activation Replaces ReLU and LayerNorm

作者:
Sungwoo Goo↗Hwi-yeol Yun↗Sangkeun Jung↗

arXiv:2606.15669v1 Announce Type: cross Abstract: Modern deep neural networks rely on Euclidean scalar activations (e.g., ReLU) and global normalization techniques (e.g., LayerNorm) to prevent gradient instability in deep architectures. However, these mechanisms inherently cause dead neurons, discard critical directional information, and destroy the orthogonality of feature representations. Inspired by the frequency-modulation transmission of biological axons, we propose the Z-Plane Neural Network, which maps hidden states into 2D phasor bundles on a hypersphere. We introduce a novel geometric activation function, Radial Bounding($\mathbf{x} / \max(1, \|\mathbf{x}\|_2)$), which limits the energy magnitude while preserving the phase (direction). We demonstrate mathematically that this isotropic activation maintains 1-Lipschitz continuity and prevents gradient vanishing by preserving tangential gradients. Empirically, a 100-layer Z-Plane Multi-Layer Perceptron (MLP)-entirely devoid of ReLU and LayerNorm-successfully converges on the MNIST dataset with 98.34% accuracy and absolute numerical stability, proving that bounded geometric activation alone is sufficient for stable deep learning.

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

Driving, Fast or Slow? Neuro-Symbolic Guidance for Motion Prediction in Multi-Modal Ground Mobility

作者:
Simon Kohaut↗Felix Divo↗Julius Hahnewald↗Benedict Flade↗Julian Eggert↗Kristian Kersting↗Devendra Singh Dhami↗

arXiv:2606.15251v1 Announce Type: cross Abstract: Accurate and interpretable motion prediction for heterogeneous traffic spaces, including pedestrians, bicycles, cars, and trucks, is essential for safe autonomous navigation. Nevertheless, state-of-the-art approaches remain predominantly black-box, lacking explicit encoding of the regulatory and behavioral constraints of real-world mobility. We propose Trajectory Compliance-Shaping (TraCS), a neuro-symbolic framework that augments existing black-box motion prediction backbones with interpretable and probabilistic first-order logic. To do so, TraCS employs an agentic code-generation pipeline to bridge the gap between natural-language descriptions of traffic regulations and probabilistic motion prediction. Furthermore, TraCS employs a reactive data-streaming inference engine that maintains and efficiently updates compliance landscapes as scenes evolve. To prevent TraCS from overconfidently steering the backbone's predictions in the wrong direction, we propose a neural confidence rating learned as a context-aware attenuation of the compliance signal. We demonstrate on the Argoverse 2 benchmark how TraCS consistently improves state-of-the-art prediction backbones, showing that probabilistic and symbolic compliance reasoning is a broadly applicable and computationally efficient complement to purely neural motion predictors.

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13.
arXiv (CS.LG) 2026-06-19

Critical Percolation as a Synthetic Data Model for Interpretability

作者:
Aryeh Brill↗Tom Ingebretsen Carlson↗

arXiv:2606.20347v1 Announce Type: new Abstract: Neural networks learn features that reflect the hierarchical, multi-scale structure of natural data. Synthetic datasets used to evaluate interpretability methods typically lack this structure, limiting their value as realistic toy models. To close this gap, we introduce a family of synthetic datasets consisting of hierarchical functions defined on critical mean-field percolation clusters embedded in a high-dimensional data space. The percolation data consists of sparse, low-dimensional fractal clusters with a power-law size distribution. Latent variables modeling a taxonomic hierarchy generate each data point's target value. The data model is analytically tractable with known critical exponents that fix its properties without requiring hyperparameter tuning. We leverage a mapping between percolation clusters, random trees, and additive coalescence to propose an almost linear-time algorithm to jointly sample a random tree and its hierarchical latent decomposition, enabling data generation at arbitrary scale. Using probing experiments, we find that the model's ground-truth latent variables can be linearly decoded from neural network activations. Together, sparsity, self-similarity, power-law statistics, and analytical tractability make critical percolation a principled testbed for interpretability research.

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14.
arXiv (quant-ph) 2026-06-15

Implementation of two-qubit Rydberg operations on neutral Rb-87 atoms in systems with different intermediate states

作者:
I. V. Iukhnovets↗O. V. Bychkova↗I. B. Bobrov↗A. P. Gordeev↗M. Y. Goloshchapov↗G. I. Struchalin↗S. S. Straupe↗

arXiv:2606.13975v1 Announce Type: new Abstract: This work presents an experimental setup for implementing two-qubit operations on neutral atoms ($^{87}$Rb) with the possibility of using two different Rydberg excitation schemes. One of them uses 5P$_{1/2}$ as the intermediate level and applies the second-stage beam locally to the addressed atoms. The second scheme uses the 6P$_{3/2}$ level; in this scheme, the particles to be entangled are moved to a separate zone through which both Rydberg beams pass. The advantages and limitations of both schemes are analyzed. Based on numerical modeling performed with a Julia package developed by the authors, it is demonstrated that the spatial configuration has a greater effect on quantum-operation fidelity than the choice of intermediate level. An experimental implementation of the scheme using the 6P$_{3/2}$ level is demonstrated, making it possible to achieve a two-qubit operation fidelity of 94%.

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15.
arXiv (CS.LG) 2026-06-12

Boltzmann Attention: Learnable Ising Couplings for Cooperative Attention

作者:
Gilhan Kim↗Daniel K. Park↗

arXiv:2606.12478v1 Announce Type: new Abstract: Attention mechanisms are central to modern sequence models, yet standard attention computes relevance primarily through individual query–key similarities. Although softmax normalization introduces competition among positions, a standard attention layer does not explicitly parameterize learnable interactions between attention decisions. This limits its ability to directly model cooperative or antagonistic co-attention structure within the attention mechanism itself. We propose Boltzmann attention, an energy-based generalization in which attention patterns are governed by an interacting Ising model. The method augments the usual data-dependent local fields with learnable pairwise couplings, allowing the model to represent inter-position correlations beyond those captured by softmax or sigmoid attention. Experiments on character-level language modeling and synthetic bracket matching show that Boltzmann attention consistently improves over standard softmax attention within a standard Transformer architecture, with the advantage becoming more pronounced as sequence length increases. A four-way ablation confirms that the improvement arises from the learnable pairwise couplings. These results suggest that explicit inter-position interactions provide a principled enhancement for attention-based sequence modeling. Moreover, the Ising formulation opens a natural path toward quantum-computing-based sampling strategies: we demonstrate that diabatic quantum annealing provides a practical training method while maintaining competitive performance with exact Boltzmann computation.

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

Which Pairs to Compare for LLM Post-Training?

作者:
Jiangze Han↗Vineet Goyal↗Will Ma↗

arXiv:2606.19607v1 Announce Type: new Abstract: Preference-based post-training has become a central paradigm for aligning language models. A common data-collection strategy is to generate a small set of completions for each prompt and label the resulting comparison pairs. However, human preference labels are often much more expensive than generating additional completions, suggesting a different use of the same labeling budget: generate a larger pool of completions, but label only the most informative comparison pairs. This paper studies which pairs should be compared in preference-based post-training. We formulate comparison curation as a sampling-design problem and evaluate designs by the quality of the final policy under the preference-based post-training objective. We instantiate this framework for Direct Preference Optimization (DPO), analyzing how the choice of labeled pairs propagates through DPO training to downstream policy performance. Our main results provide matching upper and lower bounds on the post-training optimality gap of the DPO-trained policy. The bounds show that comparison selection affects downstream performance through a single design-dependent information matrix, which links label allocation to parameter estimation error and policy suboptimality. This yields an explicit optimization criterion for budgeted comparison curation and motivates practical sampling designs for selecting informative pairs from large generated completion pools. Experiments on synthetic settings and language-model post-training benchmarks show that the proposed designs consistently improve sample efficiency over common comparison-selection heuristics.

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17.
arXiv (CS.AI) 2026-06-18

NeuralMUSIC: A Hybrid Neural-Subspace Framework for Robot Sound Source Localization

作者:
Yizhuo Yang↗Junqiao Fan↗Shenghai Yuan↗Lihua Xie↗

arXiv:2606.18664v1 Announce Type: cross Abstract: Reliable sound source localization is fundamental to robot audition, enabling autonomous robots to perceive spatial cues and operate effectively in dynamic environments. Classical methods such as Multiple Signal Classification (MUSIC) offer strong theoretical foundations but degrade under low signal-to-noise ratios. While deep learning-based approaches achieve promising performance, they often struggle with limited generalization across conditions. To address these challenges, we propose NeuralMUSIC, a hybrid neural-subspace framework for robotic sound source localization. Specifically, a neural network first estimates the spatial covariance matrix from multichannel microphone observations. The predicted covariance is then integrated into a classical MUSIC pipeline with eigenvalue decomposition (EVD) and pseudo-spectrum computation, followed by a Frequency Attention Fusion (FAF) module to produce the final DOA estimates. To improve data efficiency, we further introduce a Self-supervised Spatial Correlation Learning (SSCL) strategy that leverages unlabeled acoustic data to capture spatial structure. Extensive experiments across different robotic tasks demonstrate that NeuralMUSIC achieves competitive localization accuracy while exhibiting improved robustness and cross-domain generalization.

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18.
arXiv (quant-ph) 2026-06-16

Quantum Algorithm for Open-System Battery Cathodes by Modeling Multiple Strongly Coupled Holstein Polarons with Chain-Mapped Caldeira-Leggett Dynamics

作者:
Joshua M. Courtney↗

arXiv:2606.16017v1 Announce Type: new Abstract: Cathode lithiation occupies a chemical regime of tightly localized orbitals, narrow bandwidths, and strong electron-lattice coupling. The defining electrochemical observables (open-circuit voltage and differential capacity) are open-system, reservoir-equilibration quantities that closed-Hamiltonian quantum simulation cannot produce, set by exchange with electron, Li$^+$, and phonon baths. We present a fault-tolerant quantum algorithm that recovers them through a unitary chain-mapped Caldeira-Leggett embedding, rendering the baths Trotterizable. The resulting fourth-order Trotter step has a T-gate count polynomial in system size, validating its open-system dynamics against hierarchical equations of motion (HEOM) at strong coupling and the Lindblad limit at weak coupling. For single-carrier olivine LiFePO$_4$, a single voltage anchor on an otherwise DFT-fixed Hamiltonian places the differential-capacity peak within the $\pm5$ mV reproducibility of the experimental plateau. For multi-carrier spinel LiMn$_2$O$_4$, whose $1{:}1$ Mn$^{3+}$/Mn$^{4+}$ filling makes the inter-site Coulomb repulsion dynamically active, the same kernel yields a two-plateau voltage curve with a $125$ mV split, within $17\%$ of the observed $150$ mV. We deliver an end-to-end fault-tolerant resource estimate for such a multi-carrier, three-reservoir observable: $368$ logical qubits and $\sim3\times10^5$ T-gates per step, or $\sim1.7\times10^{12}$ T-gates for a full voltage curve (parallelizable over $\sim10^3$ trajectories), leaving the production-scale dynamical run as a milestone for future hardware. The same kernel reproduces macroscopic quantum coherence, two-band superconductivity, and the Mikheyev-Smirnov-Wolfenstein resonance without modification, placing dynamical battery chemistry and similar Hamiltonians within scope for fault-tolerant quantum simulation.

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19.
arXiv (CS.LG) 2026-06-11

Probabilistic Contrastive Pretraining for Multi-task ADME Property Prediction

作者:
Yifan Xue↗Srimukh Prasad Veccham↗Saee Paliwal↗Tyler Shimko↗Micha Livne↗

arXiv:2606.11508v1 Announce Type: new Abstract: Accurate prediction of absorption, distribution, metabolism, and excretion (ADME) properties is critical to drug discovery, but remains challenging because ADME endpoints are noisy, interdependent, and often data-limited. We propose a molecular graph-transformer pretraining framework that combines chemistry-specific self-supervision with contrastive mutual information machine learning (cMIM). Our method encodes molecular graphs into latent variables, reconstructs SMILES strings from the graph-derived latent codes, and augments the contrastive objective with domain-specific self-supervised chemistry tasks. Rather than treating these tasks as auxiliary regularizers with separately tuned loss weights, we formulate reconstruction, contrastive discrimination, and chemistry-specific supervision as unit-weighted log-probability factors in a single probabilistic latent-variable objective. For fine-tuning, we propose a multi-task GNN readout architecture with task-specific multilayer perceptron heads, preserving shared representation learning while mitigating negative transfer and improving the modeling of heterogeneous, nonlinear task relationships. Across Biogen, ExpansionRX, and ChEMBL-MT, the resulting Contrastive KERMT pretraining improves over the KERMT baseline by 7.6%, 9.9%, and 9.5% respectively (averaged over significantly-improved endpoints). Adding ADME-adjacent molecules to the pretraining corpus further improves transfer, and the contrastive component sharpens chemically meaningful latent neighborhoods.

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20.
arXiv (CS.AI) 2026-06-15

No Accidental Software Agent First Canonical Code for Human Code Entropy Reduction and 30 to 500 times Lower Frontier Model Requirements

作者:
Jepson Taylor↗

arXiv:2606.14357v1 Announce Type: cross Abstract: Frontier coding models may spend substantial capacity learning not only program behavior, but also accidental entropy in human repositories. Such repositories contain valuable signals: tests, incidents, migrations, edge cases, product judgment, and operational history. These signals are entangled with framework churn, naming drift, generated-source ambiguity, dependency rituals, CI dialects, weak proof routes, and human-oriented review customs. We propose agent-first canonical code, a proof-carrying substrate that rewrites routine product software into canonical behavior profiles, typed change algebra, proof lanes, constrained edit grammars, semantic patch cells, runtime negative memory, and proof-carrying change objects. The core hypothesis is that quotienting software by behavior equivalence under a declared oracle can collapse equivalent encodings into governed representatives with explicit evidence and proof obligations. The endpoint is amortized cost per verified correct change, including source, context, reasoning, tools, verification, security, provenance, review, failed loops, defects, and foundry cost under a common oracle. Reported reduction bands are hypotheses, not measured frontier results. The proposed limit is a No-Accident Horizon: removable accident decreases until residual novelty, evidence, governance, risk, and future optionality dominate. For supported routine-product distributions, this gives a defensible planning target near 100-fold all-in cost reduction, not a guarantee for all software. Preliminary QLoRA experiments on Qwen2.5-Coder-14B show that 64,088 canonical trajectories are learnable and suppress tested forbidden-language markers, but do not establish behavior preservation, scaling economics, or verified-change cost. The contribution is a falsifiable program centered on minimum functional description length and verified-change cost.

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21.
arXiv (CS.CV) 2026-06-11

How Auxiliary Reasoning Unleashes GUI Grounding in VLMs

作者:
Weiming Li↗Yan Shao↗Jing Yang↗Yujing Lu↗Ling Zhong↗Yuhan Wang↗Min Yu↗Tongxiao Ruan↗Manni Duan↗

Graphical user interface (GUI) grounding is a fundamental task for building GUI agents. However, general vision-language models (VLMs) struggle with this task due to a lack of specific optimization. We identify a key gap in this paper: while VLMs exhibit significant latent grounding potential, as demonstrated by their performance measured by Pointing Game, they underperform when tasked with outputting explicit coordinates. To address this discrepancy and bypass the high data and annotation costs of current fine-tuning approaches, we propose three zero-shot auxiliary reasoning methods. By providing explicit spatial cues such as axes, grids and labeled intersections as part of the input image, these methods enable VLMs to better articulate their implicit spatial understanding capabilities. We evaluate these methods on four GUI grounding benchmarks across seven open-source and proprietary VLMs. Experimental results show substantial gains from auxiliary reasoning. Mark-Grid Scaffold boosts Gemini-3.1-Pro from 11.72\% under direct inference to 95.20\% on ScreenSpot-v2, achieves state-of-the-art performance on ScreenSpot, and approaches the strongest fine-tuned methods on ScreenSpot-v2 and UI-I2E-Bench. Our code is available at https://github.com/liweim/AuxiliaryReasoning.

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22.
arXiv (math.PR) 2026-06-18

Evolution of Conditional Entropy for Diffusion Dynamics on Graphs

作者:
Samuel Koovely↗Alexandre Bovet↗

arXiv:2510.19441v2 Announce Type: replace-cross Abstract: The modeling of diffusion processes on graphs is the basis for many network science and machine learning approaches. Entropic measures of network-based diffusion have recently been employed to investigate the reversibility of these processes and the diversity of the modeled systems. While results about their steady state are well-known, very few exact results about their finite-time evolution exist. Here, we introduce the conditional entropy of heat diffusion in graphs, and outline a mathematical framework that contextualizes diffusion and conditional entropy within the theories of continuous-time Markov chains and information theory. In particular, we highlight that this entropic measure satisfies an information-theoretical version of the second law of thermodynamics, thereby providing a parallelism between diffusion dynamics on networks and their physical counterparts. Furthermore, we obtain explicit results for its evolution on complete, path, and circulant graphs, as well as a mean-field approximation for Erdös-Rényi graphs. We also obtain asymptotic results for general networks and provide bounds for the evolution of conditional entropy. Finally, we experimentally demonstrate several properties of conditional entropy for diffusion over random graphs, such as the Watts-Strogatz model.

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23.
arXiv (quant-ph) 2026-06-19

Many-body chirality of topological stabilizer states

作者:
Tyler D. Ellison↗Dongjin Lee↗Zhi Li↗Amin Moharramipour↗Yasamin Panahi↗Beni Yoshida↗

arXiv:2606.20472v1 Announce Type: new Abstract: A defining feature of chirality is the distinction between a system and its mirror image. Despite extensive experimental observations of chiral phases and theoretical advances, a quantum-information theoretic characterization of chirality based solely on the entanglement structure of many-body quantum states remains elusive. Here, we introduce the notion of many-body chirality by formulating it as an obstruction to transforming a quantum state into its complex conjugate through finite-depth local operations. We rigorously establish many-body chirality for stabilizer realizations of $\mathbb{Z}_d^{(k)}$ anyon theories, proving that complex conjugation can be implemented by local quantum channels if and only if the underlying anyon data are mirror invariant. This reveals forms of chirality that evade conventional diagnostics, including examples with vanishing modular commutator, vanishing chiral central charge, and commuting-projector realizations. We further show that this obstruction is intrinsically four-partite, while invisible to tripartite entanglement structure. Finally, we prove that $\mathbb{Z}_d^{(k)}$ states with $d>2$ possess intrinsic many-body imaginarity: their complex phase structure cannot be removed by finite-depth local unitaries. Remarkably, this includes states that are not many-body chiral.

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24.
arXiv (CS.CL) 2026-06-19

How LLMs Fail and Generalize in RTL Coding for Hardware Design?

作者:
Guan-Ting Liu↗Chao-Han Huck Yang↗Chenhui Deng↗Zhongzhi Yu↗Brucek Khailany↗Yu-Chiang Frank Wang↗

Translating sequential programming priors into the parallel temporal logic of hardware design remains a crucial bottleneck for large language models(LLM). To investigate this, we introduce a new error taxonomy grounded in problem solvability, inspired by cognitive theory. Our taxonomy categorizes failures into syntactic, semantic, solvable functional, and unsolvable functional types. Evaluations reveal a strict empirical ceiling on the VerilogEval benchmark, as frontier models plateau at a 90.8% initial pass rate. These plateaus are defined by unsolvable functional errors, exposing persistent knowledge gaps immune to test time compute scaling. Furthermore, we expose a striking surface convergence gap: optimization readily eliminates syntax errors but concurrently exacerbates deeper functional failures. Our findings demonstrate that alignment techniques merely teach models to compile. While repeated sampling strategies can patch solvable errors, register-transfer level(RTL) coding capacity remains strictly bounded by pretraining knowledge. Addressing challenges in the current LLM based hardware generation pipeline requires more studies in model reasoning rather than alignment interventions.

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25.
medRxiv (Medicine) 2026-06-18

Automated Airways Characterization and Assessment of Cystic Fibrosis from CT Imaging

作者:
Chong Chie↗J. A. K. H↗Cooper↗M. L↗Persohn↗S. A↗Burton↗C. P↗Salama↗Territo↗P. R↗

Background Advancements in medical imaging have enabled non-invasive diagnosis and staging of cystic fibrosis (CF) using CT scans, revealing dilated airways, an increased number of visible airways, and airway generation splits in these patients. However, manual characterization of airways remains time-consuming and challenging due to the numerous structural changes, thereby limiting clinical feasibility. This study aims to develop an automated algorithm to characterize airways from segmented lung CT scans and apply this to a retrospective population. This approach reduces the time required to analyze images and obtain disease-staging results. Methods This framework consists of two stages. The first stage extracts and skeletonizes the airway tree from lung CTs, while the second stage measures lung features, including airway volumes, branch counts, generation splits, diameters, and cross-sectional areas. This permits comprehensive characterization for use in clinical assessment. Results The airways analysis was performed on 169 CT volumes ranging in age from 6 to 18 years of age, revealing substantial differences in detected airway branches, generation splits, and normalized airway volume between the control and CF groups. The framework also measures airway diameters and cross-sectional areas, revealing an increase in the number of small airways in cystic fibrosis patients, due to early bronchiectasis. These findings align with previous research and demonstrate the framework's ability to accurately quantify airway changes in patients with CF. Discussion The framework extracts entire airway trees, facilitating measurements of volume, branch count, diameters, and cross-sectional areas, which change with CF severity and/or treatment. However, partial lung atelectasis can limit the accuracy of airway detection in moderate-to-severe cases. Funding NIA U54 AG054345 and NIA R21 AG07857501

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