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

Curvature-Informed Potential Energy Surface for Protein-Ligand Binding Affinity Prediction

作者:
Peng-Fei Sun↗Chuan-Xian Ren↗Hong Yan↗

arXiv:2606.14217v1 Announce Type: new Abstract: Accurate prediction of protein-ligand binding affinity is essential for structure-based drug discovery. Recent geometric deep learning methods have achieved promising performance by representing protein-ligand complexes as three-dimensional graphs. However, most existing approaches mainly rely on static interaction geometry from a single bound conformation, while neglecting molecular flexibility and binding-induced conformational changes. To address this limitation, we propose a curvature-informed potential energy surface (CPES) graph neural network for protein-ligand binding affinity prediction, which incorporates physics-informed curvature representations to model conformational flexibility. CPES first derives curvature spectral descriptors from the Hessian of the potential energy surface evaluated at equilibrium configurations, whose eigenvalues define the local principal curvatures of the potential energy surface. It then uses spectral cross-attention to compare the unbound ligand and protein with the bound complex, thereby capturing binding-induced changes in conformational dynamics. In parallel, hierarchical protein-ligand interaction representations are learned from static structural features through geometry-aware message passing, soft clustering, and bidirectional cross-attention. Finally, CPES fuses the curvature-informed dynamic representations with static interaction representations for affinity regression. Extensive evaluations on multiple benchmark datasets demonstrate that CPES achieves improved predictive performance and offers physical interpretability.

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03.
arXiv (CS.CV) 2026-06-12

Multi-Label Test-Time Adaptation with Bayesian Conditional Priors

作者:
Qiru Li↗Ao Zhou↗Zhiwei Jiang↗Zifeng Cheng↗Cong Wang↗Yafeng Yin↗Qing Gu↗

Multi-label recognition with frozen Vision-Language Models (VLMs) is brittle under distribution shift: standard zero-shot inference scores labels independently, ignoring co-occurrence structure and producing incoherent label sets where dominant concepts suppress weaker but compatible labels. We introduce Bayesian Conditional Priors (BCP) Estimation, a gradient-free test-time adaptation method that injects label dependency without tuning the backbone. BCP views zero-shot logits as a proxy for marginal posteriors under a fixed image-text likelihood and attributes shift-induced errors mainly to a mismatched label prior. For each test image, it selects a high-confidence anchor label and applies an anchor-conditioned Bayesian refinement. This update is closed-form in logit space and admits a pointwise mutual information (PMI) interpretation, explicitly promoting compatible labels and suppressing incompatible ones. BCP operates without target annotations by estimating anchor-conditioned priors online from the unlabeled test stream via lightweight second-order co-occurrence statistics, adding negligible overhead beyond a single forward pass. Across standard multi-label benchmarks and multiple CLIP backbones, BCP consistently outperforms strong TTA baselines, e.g., improving RN50 average mAP from 57.31 to 69.22 and ViT-B/16 from 62.61 to 71.79.

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04.
arXiv (CS.LG) 2026-06-18

Point-Cloud-Assistant Localized Statistical Channel Prediction by Tangent Gaussian Splatting

作者:
Ye Xue↗Yiheng Wang↗Xinhua Shao↗Qi Yan↗Shutao Zhang↗Tsung-Hui Chang↗

arXiv:2606.18734v1 Announce Type: cross Abstract: Accurate, site-specific channel information is crucial for optimizing next-generation wireless networks. Among various approaches, localized statistical channel modeling (LSCM), which models the channel multipath angular power spectrum (APS) from the reference signal received power (RSRP) measurement, has emerged as a state-of-the-art method tailored for efficient network optimization. However, despite its effectiveness, LSCM cannot predict APS at the vast majority of locations where no measurements are available, which significantly restricts its applicability in large-scale, real-world scenarios. To address this challenge, we present point-cloud-assisted tangent Gaussian splatting (PC-TGS), the first framework to extrapolate APS to unmeasured outdoor grids by integrating sparse radio measurements with dense LiDAR-based geometry. PC-TGS represents environmental scatterers as anisotropic 3D Gaussians, initialized and refined through a relaxed-mean reparameterization of the raw point cloud. A tangent-plane projection accurately maps each Gaussian into the local angular domain, while a depth-aware electromagnetic splatting process aggregates their contributions. To ensure practical deployment, we derive a closed-form Gaussian-weighted average (GWA) for APS bin integration and provide a provable error bound. { Evaluations on a LiDAR-scanned city-scale dataset (5M points, 6,310 RSRP samples) demonstrate that PC-TGS achieves better APS and RSRP prediction performance compared to state-of-the-art baselines and faster inference time for APS extrapolation task. These results highlight the potential of PC-TGS to enable geometry-aware and data-efficient channel prediction in large-scale wireless digital twins.

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05.
bioRxiv (Bioinfo) 2026-06-23

Learning interpretable structural similarity from tandem mass spectra for small molecule analog discovery

作者:
Piedrahita Giraldo↗J. S↗Da Silva↗K. M↗Zare Shahneh↗M. R↗Wang↗Laukens↗De Vijlder↗Bittremieux↗

Analog discovery remains a central bottleneck in mass spectrometry-based untargeted metabolomics, as conventional spectral similarity scores poorly reflect molecular structure. We introduce SIMBA, a transformer-based model that infers two interpretable graph-based distances, maximum common edge subgraph and substructure edit distance, directly from tandem mass spectra. SIMBA consistently retrieves structurally closer analogs than existing methods, enabling structure-aware small molecule identification beyond exact spectral matching.

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06.
arXiv (CS.CV) 2026-06-24

UniTranslator: A Unified Multi-modal Framework for End-to-end In-Image Machine Translation

作者:
Jiahao Lyu↗Pei Fu↗Zhenhang Li↗Shaojie Zhang↗Jiahui Yang↗Yu Zhou↗Can Ma↗Zhenbo Luo↗Jian Luan↗

In-Image Machine Translation (IIMT) aims to translate scene text in an image and render the translated text back into the original regions while preserving the overall visual appearance. Recent unified multimodal models provide a promising solution by combining visual-text understanding and image generation within a single framework. However, directly adapting such models to IIMT remains challenging. In particular, they often suffer from understanding-generation conflicts, where the translation inferred during understanding is inconsistent with the text supervision used in generation, and spatial position misalignment, where the rendered text does not accurately match the target text regions. To address these issues, we present UniTranslator, a unified multimodal framework for IIMT that tightly couples translation understanding and text editing. Specifically, we introduce an Understand-Generation Alignment Module (UGAM) to bridge the representation gap between understanding and generation, encouraging semantic consistency between translated content prediction and text rendering. We further propose a Spatial Mask Decoder (SMD) with pixel-level supervision over text regions to improve spatial grounding, geometric alignment, and layout controllability during generation. Extensive experiments on multiple benchmarks demonstrate that UniTranslator achieves state-of-the-art performance across diverse language directions and complex real-world layouts. Moreover, our results reveal a strong mutual reinforcement effect between translation understanding and image generation, highlighting the advantage of unified translation multimodal learning. Code is available at https://github.com/SeerRay-Lab/Unitranslator.

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07.
arXiv (CS.AI) 2026-06-12

What Type of Inference is Active Inference?

作者:
Wouter W. L. Nuijten↗Mykola Lukashchuk↗Thijs van de Laar↗Bert de Vries↗

arXiv:2606.04935v2 Announce Type: replace Abstract: Active inference casts decision-making as inference, with the Expected Free Energy (EFE) unifying goal-directed and information-seeking behavior. Recent work showed that EFE minimization can be written as Variational Free Energy (VFE) minimization on a generative model augmented with epistemic priors. We prove that the VFE of the augmented model can be rewritten as the VFE of the predictive model plus explicit entropy-correction terms, making the EFE contribution transparent. We then show that proper EFE-based planning requires combining these epistemic corrections with a planning correction that turns marginal inference into policy optimization, yielding a full variational characterization of EFE-based planning. This clarifies which corrections are needed for cross-entropy planning and for full EFE-based planning. The same entropy-corrected formulation leads to a detailed message-passing scheme for EFE-based planning together with simpler ablations. Experiments on three grid-world environments show that full EFE-based planning outperforms ablations that omit either the planning correction or the epistemic corrections.

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08.
arXiv (CS.AI) 2026-06-19

Hybrid Diffusion Transformer for Instruction-Guided Audio Editing via Rectified Flow

作者:
Liting Gao↗Yonggang Zhu↗Yaru Chen↗Dongyu Wang↗Shubin Zhang↗Zhenbo Li↗Jean-Yves Guillemaut↗Wenwu Wang↗

arXiv:2606.20101v1 Announce Type: cross Abstract: Audio editing aims to modify specific content in an existing audio clip according to a natural language instruction while preserving the remaining acoustic content. Despite the remarkable progress of diffusion models, existing training-based editing methods mainly rely on the local inductive biases and cross-attention interaction in convolutional U-Net backbones, which often hinder long-range semantic alignment and precise understanding and localization of instructions. In contrast, diffusion transformers provide stronger global modeling and multimodal fusion, but existing editing architectures usually adopt a simple stack of MMDiT and DiT blocks. Applying joint attention over concatenated audio and text tokens in all blocks results in quadratic complexity with respect to token length. To balance editing performance and efficiency, we propose a hybrid two-stage diffusion transformer architecture for instruction-guided audio editing based on rectified flow matching. It performs joint attention over audio and text tokens to establish coarse semantic alignment at low-resolution stage, then switches to alternating joint-attention and cross-attention blocks to refine editing details at high-resolution stage. This coarse-to-fine strategy enables efficient and accurate instruction-guided audio editing. Experiments show that the proposed framework achieves notable performance gains on challenging editing tasks involving overlapping audio events and complex instructions, while substantially improving editing efficiency with a compact model.

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

Boltzmann-Like Occupation of Nonequilibrium Steady States on Dense Networks

作者:
Jacob Calvert↗

arXiv:2606.14542v1 Announce Type: cross Abstract: A central problem in statistical physics is to extend the Boltzmann distribution to nonequilibrium steady states (NESS). We prove that NESS on large dense networks have Boltzmann-like occupation despite extensive entropy production. We further show that the active-matter heuristic of "low rattling" is asymptotically exact. Intuitively, these NESS spend a greater fraction of their time in states they leave more slowly. This explanation extends to the broader class of "equiaccessible" steady states, which play a role in our analysis akin to that of equilibrium in linear response.

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10.
arXiv (CS.CL) 2026-06-11

Building Social World Models with Large Language Models

作者:
Haofei Yu↗Yining Zhao↗Guanyu Lin↗Jiaxuan You↗

Understanding and predicting how social beliefs evolve in response to events – from policy changes to scientific breakthroughs – remains a fundamental challenge in social science. Given LLMs' commonsense knowledge and social intelligence, we ask: Can LLMs model the dynamics of social beliefs following social events? In this work, we introduce the concept of the Social World Model (SWM), a general framework designed to capture how social beliefs evolve in response to major events. SWM learns state-transition functions for social beliefs by mining temporal patterns in social data and optimizing the evidence lower bound, without the need for explicit human annotations linking events to belief shifts, or for expensive census data. To evaluate SWM, we introduce a benchmark, SWM-bench, derived from real-world prediction markets, specifically Kalshi and Polymarket. SWM-bench includes over 12k data points for social belief prediction tasks spanning diverse domains such as politics, finance, and cryptocurrency. Our experimental results show that SWM significantly outperforms time-series foundation models, achieving state-of-the-art results on Kalshi data and demonstrating competitive performance on Polymarket data, while offering interpretable insights into the underlying mechanisms of social belief dynamics.

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11.
bioRxiv (Bioinfo) 2026-06-22

HTS-Oracle X: AI-Guided Prospective Discovery of Small Molecule Immune Checkpoint Binders

作者:
Abdel-Rahman↗Gabr↗

Targeting immune checkpoint protein-protein interactions (PPIs) using small molecules remains limited by the shallow, featureless binding surfaces of co-stimulatory and co-inhibitory receptors and the characteristically low hit rates of conventional high-throughput screening against these interfaces. Here we report HTS-Oracle X, a multimodal deep learning platform that integrates bidirectional cross-attention fusion of ChemBERTa SMILES embeddings with extended RDKit descriptors, trains on continuous biophysical binding signals rather than binary labels, and employs Monte Carlo Dropout uncertainty quantification for uncertainty-adjusted compound selection. Trained on 45,760 Dianthus TRIC-screened compounds per target under scaffold-aware cross-validation, HTS-Oracle X was applied prospectively to a 100,160-compound Enamine library against CD28, TIM-3, and VISTA. From 150 model-selected compounds, 45 dose-response confirmed binders were identified (30.0% overall hit rate), yielding enrichment factors of 234-408x over experimentally established random prospective baselines and 16 sub-micromolar hits. The top hits, HX-CD28-1 (KD = 233 nM), HX-TIM3-1 (KD = 249 nM), and HX-VISTA-1 (KD = 345 nM), demonstrated on-target functional activity in immune cell and tumor co-culture assays. HTS-Oracle X represents a scalable AI-guided framework for small molecule discovery against non-enzymatic immune checkpoint targets.

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12.
arXiv (CS.AI) 2026-06-18

Deep-Learning-Based Pixelated Microwave Filter Design and Characterization using Electro-Optical Electric-Field Measurements

作者:
Han Zhou↗Richard Bannister↗Caspar Pierce↗Haojie Chang↗David Widen↗Ludvig Fornstedt↗Gabriel Melin↗Alexander Bohlin↗Pontus Lindeberg Fredriksson↗Dilbagh Singh↗Christian Fager↗Koen Buisman↗…

arXiv:2606.18402v1 Announce Type: cross Abstract: Traditional microwave filter design typically relies on iterative parameter tuning and predefined topologies, which limits design space and increases development time. This study uses a deep learning approach combining convolutional neural networks with genetic algorithms to automate pixelated microwave filter synthesis. To validate the approach experimentally, both S-parameter and spatial electric-field measurements were analyzed. The synthesized low-pass filter demonstrated excellent agreement between simulated and measured performance, achieving a 7 GHz passband with over 20 dB suppression beyond 9.5 GHz. Electro-optical measurements, for the first time, revealed electric field patterns that resemble coupled transmission-lines or stub structures, providing insight into the emergent characteristics of AI-generated designs.

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13.
arXiv (math.PR) 2026-06-17

Poisson approximation by coupling

作者:
Rinaldo B. Schinazi↗

arXiv:2605.01894v2 Announce Type: replace Abstract: It is well known that a binomial $(n,p)$ can be approximated by a Poisson distribution with parameter $np$. The typical approach in undergraduate probability texts is to show a convergence result for the distribution of the binomial as $n$ goes to infinity and $np$ converges to some $\lambda$. In this note we use instead the coupling technique to show a much more general result. Moreover, we only use elementary results from probability.

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14.
arXiv (math.PR) 2026-06-16

Super-Arrhenius relaxation of the triangular plaquette model in any dimension

作者:
Laurent Bartholdi↗Ivailo Hartarsky↗Ivan Mitrofanov↗

arXiv:2606.16259v1 Announce Type: new Abstract: Consider the following plaquette model from statistical physics: a lamp lies at every vertex of the triangular lattice and a switch lies at every even vertex of the (bipartite) dual hexagonal lattice. Each switch toggles the three lamps on its face. The energy of a configuration is the number of ON lamps. For the Glauber dynamics associated with the Gibbs measure defined by this Hamiltonian at any inverse temperature $\beta>0$, we show that, in any dimension $d\ge 2$, the infinite volume relaxation time satisfies \[e^{\beta^2/C}/C \le T_{\mathrm{rel}}\le Ce^{e^{C\beta}}\] for some $C>0$. Our result entails that the Gibbs measure is unique. The $e^{\beta^2}$ scaling was conjectured by Newman and Moore in 1999 and matches the behaviour of supercritical rooted kinetically constrained models such as the East model, thus recovering fragile glass phenomenology in the absence of kinetic constraints. More precisely, we show that, on a torus of side length $2^k$, when $\beta\to\infty$ and $k/\beta\to0$, we have $T_{\mathrm{rel}}=e^{2\beta k(1+o(1))}$. Quite surprisingly, however, we also prove that, on non-periodic finite domains of size $n\le e^{\beta/C}$ for large $C>0$, we have the much larger asymptotics $\ln T_{\mathrm{rel}}=\beta n^{\Theta(1)}$. The main ingredients of the proofs are new results in extremal and enumerative combinatorics and rely on renormalisation ideas for the dynamics and its groundstates also known as the Ledrappier subshift. We note consequences of our results to geometric group theory (more precisely to the complexity of the word problem for the Baumslag finitely presented group) and to ergodic theory.

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15.
arXiv (CS.CL) 2026-06-25

Reclaim Evaluation: A Lossy Memory Is Worse Than an Empty One

作者:
Alex Kwon↗

A language model's memory can be worse than having no memory at all. Give a model a memory that kept a wrong conclusion but dropped the work behind it, and it emits that stale value as a confident answer; give the same model an empty memory and it abstains. Across seven models this direction never reverses, a clean kill condition that none breaks. We call this brittle memory: behavioral, not the near-immediate information bound beneath it; only its magnitude is disposition- and task-dependent, not its direction. We measure it with reclaim evaluation: compress a drifted interaction at a fixed budget, then test whether a correction recovers the known answer, scored against ground truth with no judge. Correctability is bottlenecked by whether the answer-determining source survives, not by capability. A one-line source-first policy (keep the recomputable source, drop the re-derivable conclusion) restores correctability at equal budget where that source is compact and identifiable; a length-matched control rules out added text as the cause. The hand-built oracle reaches 1.00; a one-prompt deployable version reclaims 0.49-0.88. The stake compounds: chained through a memory loop, a single dropped-source error corrupts a growing span of downstream steps and stays uncorrectable, while source-first holds to a bounded budget horizon. The wall and fix replicate across three deployed memory systems and on real dialogue (MultiWOZ), and past the budget where the source no longer fits, the fix fails silently unless the note records completeness. This is a controlled study of a mechanism, not a benchmark: judge-free exact scoring, matched-budget controls, and validators built to come out false. We release the harness, conditions, and validators.

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16.
bioRxiv (Bioinfo) 2026-06-15

Inferring Cell Fate Trajectories in Time-Resolved Metabolic RNA Labeling data

作者:
Audit↗Peyre↗Cantini↗

Single-cell RNA sequencing provides high-resolution snapshots of cellular states but lacks direct information about transcriptional dynamics. Metabolic RNA labeling addresses this limitation by distinguishing newly synthesized RNA, offering insight into the direction of cell state changes, and providing valuable information when attempting to recover the underlying continuous dynamics from static snapshots of cell distributions. However, existing trajectory inference methods do not fully exploit this additional signal. Here, we propose FLOWSATATE, a framework for single-cell trajectory inference that leverages time-resolved RNA labeling within an Optimal Transport setting. We model cell dynamics as a gradient flow in an inferred potential landscape parameterized by a neural network, integrating both total and labeled RNA across time points. The learned potential enables identification of key genes and transcription factors driving cell fate decisions and supports prediction of future cellular states. We benchmark our approach on its ability to generalize unseen data and recover coherent trajectories. We also apply it to study colorectal cancer response to demethylation treatment as well as neuronal differentiation of embryonic stem cells.

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17.
arXiv (quant-ph) 2026-06-11

Split-Evolution Quantum Phase Estimation for Particle-Conserving Hamiltonians

作者:
Megan Cerys Rowe↗Carlo A. Gaggioli↗Ludmila Szulakowska↗David Mu\~noz Ramo↗David Zsolt Manrique↗

arXiv:2604.14921v2 Announce Type: replace Abstract: We present a hardware demonstration and resource analysis of split-evolution quantum phase estimation (SE-QPE) on a Quantinuum System Model H2 quantum computer. SE-QPE is a modification to canonical QPE for particle-conserving Hamiltonians in which controlled time evolution is replaced by CSWAP-based interference between a target register and a reference register. For factorizations of time evolution with a shared eigenbasis, SE-QPE preserves the phase-register outcome distribution of canonical QPE and, unlike with compute–uncompute substitutions, it remains compatible with non-exact eigenstates. The substitution removes controlled-simulation overhead and enables parallel evolution on two registers, reducing the depth of each phase-kickback block. Resource analysis for Trotterized double-factorized chemistry Hamiltonians shows that the substitution becomes increasingly favorable at higher phase powers and combining QPE and SE-QPE implementations can be a useful option. Over a range of FeMoco active spaces, SE-QPE reduces time evolution resources, with asymptotic reductions of about 33% in CX count, 25% in $T$ count, and an asymptotic depth ratio of $3/N$ for CX layers. On Quantinuum H2-2, a four-qubit model ethylene demonstration with explicit inverse QFT and repeated phase-kickback steps up to 8 phase bits yields distinct energies and shows the auxiliary registers provide useful error detection filters.

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18.
arXiv (CS.CL) 2026-06-11

SOMA-SQL: Resolving Multi-Source Ambiguity in NL-to-SQL via Synthetic Log and Execution Probing

作者:
Sai Ashish Somayajula↗Marianne Menglin Liu↗Chuan Lei↗Fjona Parllaku↗Daniel Garcia↗Rongguang Wang↗Syed Fahad Allam Shah↗Ankan Bansal↗Sujeeth Bharadwaj↗Tao Sheng↗Sujith Ravi↗Dan Roth↗…

Natural language interfaces to databases aim to translate user questions into executable SQL, yet remain brittle in real-world settings where questions are underspecified and schemas are large and ambiguous. Ambiguity across user questions, database schemas, and model interpretations are central failure modes in NL2SQL, leading to misaligned intent, incorrect schema grounding, and erroneous SQL generation. Existing approaches rely on human clarification or treat ambiguity as a schema representation problem, but these do not scale nor resolve ambiguity autonomously. We propose SOMA-SQL to automatically resolve ambiguity via targeted synthetic query log and ambiguity-driven probing. SOMA-SQL constructs synthetic query log to ground schema interpretation and guide candidate SQL generation; it then executes targeted probing queries, driven by a structured ambiguity taxonomy and candidate disagreements, to produce disambiguation evidence for final SQL selection and repair. This active approach to ambiguity discovery and resolution generalizes across unseen schemas and query distributions without human-in-the-loop. Experiments on six public benchmarks demonstrate that SOMA-SQL improves execution accuracy by 13.0% on average over state-of-the-art baselines, with gains of up to 16.7% on ambiguous questions.

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

Optimal Order of Multi-Agent and General Many-Body Systems

作者:
Jake J. Xia↗

arXiv:2606.20485v1 Announce Type: cross Abstract: This paper develops a general framework for analyzing multi-agent systems with feedback loops between agents actions and collective observations. The framework is built on two fundamental agent-level variables: power, which measures agent influence on collective outcomes, and response functions, which determine how agents react to observations. We derive how macroscopic properties, including total power, useful power, entropy, order, fragility, and mobility, emerge from these two variables of heterogeneous agents. To study the trade off between growth and resilience, we introduce a system-level utility function parameterized by a risk-appetite coefficient and derive an optimal degree of order that balances productivity, stability, and adaptability. The analysis suggests that stronger synchronization can increase collective output but may also increase systemic fragility and reduce mobility. We further argue that order, entropy, information, and useful energy are task-dependent and system-relative concepts whose meanings depend on the objectives of the system. By measuring and designing agent power distributions and response functions, it may be possible to better understand, predict, and optimize collective behavior and identify the conditions under which collective intelligence and optimal order emerge.

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20.
PLOS Medicine 2026-05-20

Associations between hematologic dynamics during pregnancy and obstetric complications: A retrospective observational study

作者:
Veronica Tozzo↗

by Veronica Tozzo, Rachel Petherbridge, Kaitlyn James, Sarah Hsu, Deepti Pant, Chloe Michalopoulos, Brody H. Foy, Tanayott Thaweethai, Christopher Mow, Jacqueline Maya, Carolina Batlle Camero, Lydia Shook, Kathryn J. Gray, Logan Mauney, John M. Higgins, Camille E. Powe Background Pregnancy alters hematologic state as measured by complete blood count (CBC), but the longitudinal changes in CBC indices that define healthy pregnancies are not well established. In a large cohort based at an academic health system in the United States, we aimed to define reference intervals and typical longitudinal changes in CBC indices during pregnancy. We then tested for associations between extreme CBC values for gestational age or extreme longitudinal changes in CBC indices and obstetric complications. Methods and findings We studied nine CBC indices in individuals with singleton pregnancies who delivered after 30 weeks’ gestation and presented for prenatal care prior to 20 weeks. The electronic health record (EHR)-based Maternal Health Cohort (Massachusetts General Hospital; 1998–2016) formed our discovery cohort of 45,992 pregnancies, 18% of which had relevant complications. We developed a validation cohort of 48,868, 27% with complications from EHR data in the Mass General Brigham healthcare system from 2016 to 2024. In pregnancies without complications in the discovery cohort, we derived gestational-age-specific reference intervals (2.5th–97.5th percentile) and established typical intra-pregnancy longitudinal changes. In the validation cohort, we then tested CBC values outside of the 26–29 weeks’ gestation reference interval and CBC rare changes (uncommon changes in magnitude and direction) between 7–14 and 26–29 weeks’ gestation for association with a composite outcome (hypertensive disorders of pregnancy, small for gestational age birthweight, preterm birth) and its individual components using generalized estimating equations. Derived reference intervals differed from those in the literature for mean red cell volume, mean red cell hemoglobin, red cell count, and mean red cell hemoglobin concentration; reference intervals for other indices were similar to those previously published. In validation, hematocrit, hemoglobin, and red cell count values above their gestational-age specific reference intervals were associated with increased risk of the composite obstetric outcome: odds ratios (ORs) of 1.4 (95% CI [1.2, 1.5] p 

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

Geometry-Aware Post-Hoc Uncertainty Quantification in Operator Learning

作者:
Oriol Vendrell-Gallart↗Nima Negarandeh↗Ramin Bostanabad↗

arXiv:2606.17513v1 Announce Type: cross Abstract: Neural operators provide fast surrogates for PDEs but their deterministic predictions limit their use in tasks requiring uncertainty quantification (UQ), especially under geometric variability. Existing approaches primarily model uncertainty in network parameters, largely overlooking the geometry-aware representations learned by the operator itself. We propose REEF-GP (Residual on Embedded Features Gaussian Process), a post-hoc UQ framework that fits a GP to the residuals of a frozen neural operator whose internal embeddings define the kernel feature space. Rather than learning a separate feature map, REEF-GP adapts the operator's intrinsic coordinate-feature representations to construct geometry-aware uncertainties. To ensure stability and scalability on unstructured domains, REEF-GP incorporates spectral-normalized projections, heteroscedastic geometry-aware noise, and efficient subset-based training that avoids restrictive low-rank approximations. Across five PDE benchmarks with varying geometries, REEF-GP preserves predictive accuracy while achieving calibrated uncertainty estimates competitive with deep ensembles but at a fraction of their cost. Our approach remains robust under geometric distribution shift, with uncertainty concentrating in physically meaningful regions (e.g., shock fronts). Our results demonstrate that accurate and scalable post-hoc UQ for neural operators can be achieved directly in their learned feature space, offering a practical alternative to parameter-centric approaches.

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22.
arXiv (CS.AI) 2026-06-12

LLM-Powered Personalized Glycemic Assessment in Type 2 Diabetes with Wearable Sensor Data

作者:
Yifan Gao↗Yanmin Gong↗Yun Shi↗Yuanxiong Guo↗

arXiv:2606.12699v1 Announce Type: cross Abstract: Type 2 Diabetes (T2D) poses an increasing global health threat, demanding effective glycemic assessment to support personalized and improved diabetes care. Wearable sensors such as continuous glucose monitors (CGM) and fitness trackers offer many valuable insights for glycemic assessment. However, effectively analyzing these data requires integration with essential individual-level context. Existing methods are often based on traditional machine learning (ML) and rely primarily on historical blood glucose measurements and overlook personalized information, which limits their performance across diverse diabetes populations. Recent advances in large language models (LLMs) have demonstrated their ability to integrate diverse data modalities while modeling sequential dependencies, motivating the exploration of their potential for personalized glycemic assessment. In this paper, we propose GlyLLM, an LLM-powered framework for modeling CGM-based glycemic dynamics through the integration of wearable sensor data and structured metadata. GlyLLM can leverage the extensive prior knowledge of pre-trained LLMs and achieve sensor-text semantic abstraction at decision time. Experiments on two related tasks on the AI-READI dataset demonstrate that our model outperforms traditional ML methods by an average of 13.66\% in Root Mean Squared Error (RMSE) for glucose forecasting and 13.08\% in Area Under the Receiver Operating Characteristic (AUROC) for diabetes categorization. Additionally, our ablation study shows that diabetes surveys and biometric tests are more critical than other health information for glycemic assessment. Our work presents a promising step toward harnessing the power of LLMs to advance personalized glycemic assessment in T2D care.

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23.
arXiv (CS.LG) 2026-06-11

My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents

作者:
C\'esar Ojeda↗Darius A. Faroughy↗Maryam Karimi↗Payam Zarrintaj↗Mir Mehdi Seyedebrahimi↗Mart\'in Carballo-Pacheco↗

arXiv:2606.11256v1 Announce Type: cross Abstract: Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes. We introduce My Chemical Harness, a route-native evolutionary framework for goal-directed molecular design in which the search population consists of executable synthetic pathways rather than isolated molecular graphs. Each route is built from purchasable building blocks and reaction templates, executed by deterministic chemistry tools, and scored through task-specific molecular oracles. Large language models (LLMs) are used only as strategy controllers that select high-level preferences over route length, move type, reaction families, motifs, and exploration pressure, while local code performs route construction, validation, deduplication, scoring, selection, and memory updates. This separation lets the LLM guide exploration without allowing it to introduce hallucinated products or unsupported reaction steps. On a soluble epoxide hydrolase proxy task, our LLM agent improves over single pass LLM and deterministic controllers, reaching state-of-the-art performance across the sEH score, synthetic accessibility score, and AiZynthFinder success rate metrics. These results suggest that constrained LLM agents can play a significant role in molecular discovery without requiring training, fine-tuning, or dedicated generative models.

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

Learning to Prompt: Improving Student Engagement with Adaptive LLM-based High-School Tutoring

作者:
Po-Chin Chang↗Nicholas Hogan↗Aske Plaat↗Michiel T. van der Meer↗

LLMs can personalize education, although current static-prompt tutoring systems struggle to adapt to diverse academic disciplines. We develop and test a system with subject-aware prompting, based on 14 pedagogical features (e.g., tutor scaffolding, student understanding) extracted from raw transcripts. We first train a prompt routing model in a simulation environment, and then deploy it for online adaptation with actual high-school students. The simulation benchmark shows the router outperforming two static baselines ($0.694$ vs. $0.647$ and $0.64$, $p

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25.
arXiv (CS.AI) 2026-06-16

Learning Earthquake Wave Arrival Time Picking from Labels with Inaccuracies

作者:
Sen Li↗Xu Yang↗S. Mostafa Mousavi↗Anye Cao↗Keting Fan↗Yaoqi Liu↗Changbin Wang↗Qiang Niu↗

arXiv:2606.15377v1 Announce Type: cross Abstract: Inaccurately labeled training data, or "label noise", poses a significant threat to the integrity of supervised machine learning models. This corruption directly degrades performance by teaching the model erroneous mappings between features and labels, which leads to poor generalization and reduced accuracy on properly labeled validation and test data. Current seismological applications mainly rely on large-scale training sets or data augmentation to reduce the label-noise impact, which can be labor-intensive and costly. Here, we introduce a Label Noise-Contrastive Robust Learning (LaNCoR) approach that can effectively handle noisy labels in seismic signal processing tasks, without requiring large-scale training datasets. In this approach, the input waveform feature and label representation distributions are aligned in the feature space to correct mislabeling and reduce its impact on the training process. We present LaNCoR's performance on the task of P-phase arrival-time picking of real microseismic data using two baseline models and training approaches. Our results indicate that LaNCoR can improve performance by up to 28.8% across performance metrics. This approach holds great promise for model training in seismology and geosciences.

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