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01.
arXiv (CS.AI) 2026-06-15

tap: A File-Based Protocol for Heterogeneous LLM Agent Collaboration

Authors:

arXiv:2606.14445v1 Announce Type: cross Abstract: Existing multi-agent software development systems have proposed many forms of agent collaboration, including role-based collaboration and automated code review. However, many systems assume a common runtime, a central conversation server, or the same API family. Under these assumptions, LLM agents from different vendors cannot easily exchange messages directly from their own execution environments while dividing development and review work on a shared codebase. This paper presents tap, a file-based collaboration protocol that allows Claude (Anthropic) and Codex (OpenAI) to collaborate on one codebase without shared memory or an identical runtime. The core of tap is a file-first design that preserves markdown files with metadata as original messages, combines a file inspection path (file communication, Tier 1) with real-time notification paths for Claude and Codex (real-time communication, Tier 2), and isolates work through separate git worktrees. Even if real-time notification fails or a receiver restarts, the message file remains available and the same content can be inspected again. In a 27-day, 37-generation self-applied operation where tap was used to develop and review itself, we collected 209 tap-related pull requests and 717 operational artifacts. An analysis of 375 review artifacts showed that the share of reviews recording at least one defect or requested change was 69.8% for heterogeneous model pairs and 53.1% for homogeneous model pairs. These results show that tap, which combines file-based message preservation with real-time notification, operates in a real production repository, and that combining heterogeneous models and execution environments can broaden review perspectives. tap is distributed as the open-source npm package @hua-labs/tap (v0.5.2).

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

Operads for compositional reasoning in LLMs

Question decomposition, i.e. breaking a complex query into simpler sub-queries whose answers are composed to produce a final answer, is a widely used strategy for improving LLM reasoning, yet it currently lacks a rigorous mathematical foundation. In this paper, we propose operads, mathematical structures that model many-in, one-out operations and compositions thereof, as a natural framework for describing question decomposition. We define the questions operad $Q$, in which operations correspond to question templates and composition corresponds to substitution of sub-answers, and show how QA models can be interpreted as algebras over $Q$. Beyond reframing existing practice, this operadic perspective points toward new methods, in particular a notion of operadic consistency, which measures whether a QA model's answers agree across the partial collapses of a question decomposition tree. Empirical evaluation of operadic consistency is reported in our companion paper (Bottman, Liu, and Richardson, 2026), which finds it strongly correlated with accuracy across twelve LLMs and four multi-hop QA datasets and outperforming standard temperature-based self-consistency baselines. We argue that operads are the natural mathematical home for question decomposition, and that invariants such as operadic consistency open new directions for analyzing and improving the reliability of multi-step reasoning.

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

Spokes: Optimizing for Diverse Pretraining Data Selection

Diversity plays a critical role in data selection, improving performance under fixed data budgets by reducing redundancy and repetition. However, optimizing for diversity is inherently challenging, as it is a set-level property that depends on interactions between data points rather than individual examples. As a result, existing approaches typically rely on proxies or approximations, which often fail to ensure sufficiently diverse subsets. In this work, we directly optimize diversity by introducing a probabilistic diversification framework based on the G-Vendi score, optimized via exponentiated gradient descent. Our method produces subsets that are substantially more diverse than those obtained via random sampling, achieving a +489 increase in G-Vendi score on a 500k-sample subset. We evaluate our approach on FineWeb and DCLM, where it consistently outperforms existing methods. Notably, SPOKES (diversity-only) improves average downstream performance by +0.4 and +0.5 points over random sampling on DCLM and FineWeb, respectively. More importantly, jointly optimizing for both quality and diversity yields the strongest results: SPOKES achieves gains of +1.5 and +1.4 points on DCLM and FineWeb, outperforming all baselines, including semantic deduplication and quality filtering.

04.
arXiv (CS.CV) 2026-06-16

NEXUS: Neural Energy Fields for Physically Consistent Contact-Rich 3D Object Dynamics

Physics-grounded video generation requires controllable 3D object dynamics that remain physically consistent under contact, deformation, and external forcing. Existing trajectory-based methods often model isolated physical effects, making it difficult to compose conservative and non-conservative dynamics in contact-rich 3D scenes. We present NEXUS, a neural energy-field framework for contact-rich 3D object dynamics. NEXUS represents each object as a structural graph and constructs dynamic object-object and object-environment contact graphs. Inspired by Hamiltonian Neural Networks, NEXUS formulates motion through scalar energy and dissipation terms rather than directly predicting states or accelerations. Conservative effects, including gravity and elastic deformation, are composed as additive energy terms, while non-conservative effects such as damping and impact-induced energy loss are modeled with learned Rayleigh-style dissipation. Forces are derived by differentiating the energy and dissipation functions and rolled out with a multi-substep semi-implicit integrator. Across controlled trajectory benchmarks, NEXUS improves long-horizon accuracy over representative learned and physics-structured dynamics baselines under varying mechanical properties and physical-effect compositions. We further show that NEXUS trajectories provide effective guidance for contact-rich video generation, improving physical plausibility while maintaining competitive visual quality.

05.
arXiv (CS.CL) 2026-06-18

Efficient Financial Language Understanding via Distillation with Synthetic Data

Large instruction-following models are powerful but costly to deploy, particularly in finance, where labelled data are limited by confidentiality and expert annotation cost. We present an efficient framework for financial sentiment analysis through distillation with synthetic data, transferring knowledge from a large instruction-tuned teacher to compact student models. The framework is designed for low-resource conditions, where a small set of real examples are collected and labelled by hand. The framework then clusters the examples and uses the clusters to select seeds for generating synthetic examples via structured few-shot prompting. Experiments show that clustering-based seed selection yields more representative synthetic data than random sampling, enabling compact models to achieve strong performance with minimal supervision. Notably, on a more complex and noisy text domain, the compact model trained on the complete synthetic-seed corpus even outperforms the teacher model, while remaining competitive on formal text. The framework provides a practical route toward resource-efficient domain adaptation in financial NLP with minimal human labelling effort.

06.
Science (Express) 2026-04-23

Structural N- and O-glycans revealed by high-resolution cryo-EM analysis of tubular mastigonemes | Science

Authors: Unknown Author

The chemical complexity and non-templated biosynthesis of glycans have posed significant challenges for establishing sequence-structure relationships. Here we report cryo-EM structures of tubular mastigonemes from a golden alga species, Ochromonas danica , in which a large number of N- and O-glycans are resolved at 1.8-2.2 Å resolution. Beyond high-mannose and complex N-glycans, we identify a non-canonical N-glycan on the Ala- Asn -Asp (A N D) motif. The surface spikes comprise dense O-glycans coating PSXX tetrapeptide repeats, with two glycans linked on trihydroxylated proline and one on serine per repeat. In addition to various types of sugars and their covalent modifiers, water molecules (>10% of resolved volume) and cations are clearly resolved and mediate the structural assembly. Our study establishes a framework for investigating glycan folding in high-order biological assemblies.

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

A Systematic Evaluation of Large Language Models for PTSD Severity Estimation: The Role of Contextual Knowledge and Modeling Strategies

Large language models (LLMs) are increasingly being used in a zero-shot (generative) fashion to assess mental health conditions, yet we have limited knowledge on what factors affect their accuracy. In this study, we use a clinical dataset of natural language narratives and self-reported PTSD severity scores from 1,437 individuals to comprehensively evaluate the performance of 11 state-of-the-art LLMs. To understand the factors affecting model's assessment accuracy, we systematically varied (i) contextual knowledge prompted to the models like subscale definitions, distribution summary, and interview questions, and (ii) modeling strategies including zero-shot vs few shot, amount of reasoning effort, model sizes, structured subscales vs direct scalar prediction, output rescaling and nine ensemble methods. Our findings indicate that (a) LLMs are most accurate when provided with detailed construct definitions and context of the narrative, even exceeding human raters agreement with self-reported scores; (b) increased reasoning effort leads to better estimation accuracy; (c) performance of open-weight models (Llama, DeepSeek) plateaus beyond 70B parameters while closed-weight (gpt-o3-mini, gpt-5) alternatives improve with newer generations; and (d) best performance is achieved when ensembling a supervised model with the zero-shot LLMs. Beyond agreement with self-reports, LLMs' estimates discriminated PTSD severity from depression, anxiety, and alcohol use, and prospectively predicted future mental healthcare expenditure. Together, these results suggest that contextual knowledge and modeling strategies meaningfully affect accuracy and clinical utility of LLM-based assessments of PTSD severity.

08.
arXiv (CS.CL) 2026-06-16

Beyond NL2Code: A Structured Survey of Multimodal Code Intelligence

While LLMs have substantially advanced text-to-code synthesis, many real programming tasks specify intent through visual artifacts such as screenshots, charts, documents, vector drawings, videos, and interactive states. These tasks require models to connect visual perception to executable programs, because correctness depends not only on syntax but also on layout, geometry, data semantics, editability, interaction behavior, and domain-specific constraints that apply after execution. This survey examines Multimodal Code Intelligence, covering systems that generate, edit, refine, execute, or reason with code under visually grounded inputs and outputs. We first formulate the field by the role that code plays in each task, distinguishing code as a rendered artifact, an editable symbolic structure, a scientific representation, an intermediate reasoning trace, or an executable policy or tool interface. We then organize benchmarks and methods into four domains: Graphical User Interface, Scientific Visualization, Structured Graphics, and Frontier Tasks and Frameworks. This taxonomy connects mature artifact-generation problems to emerging agentic and unified settings and allows us to compare how different tasks treat evidence of correctness. Looking ahead, we argue that future research may benefit from four verification-centered directions. Multi-signal validation can combine complementary evidence of correctness, multi-state verification can test behavior across execution trajectories, cross-task transfer testing can probe reusable visual-code skills, and verifiable agent traces can reveal whether agent actions are grounded in visual evidence. Together, these directions may move multimodal code generation from single-output imitation toward evidence-grounded executable systems.

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

Shachi: A Modular, Controllable Framework for LLM-Based Agent-Based Modeling of Emergent Collective Behavior

arXiv:2509.21862v3 Announce Type: replace Abstract: How collective behaviors emerge from the interactions of individual LLM-driven agents is a central question in artificial life, yet controlled study of these emergent dynamics has been hindered by the lack of a principled simulation framework for systematic experimentation. To address this, we introduce Shachi, a principled methodology and modular framework that decomposes an agent's cognition into core components: Configuration for intrinsic identity, Memory for contextual continuity, and Tools for extended capabilities, all orchestrated by an LLM reasoning engine. This decomposition treats each cognitive component as an independently controllable variable, enabling perturbation studies that trace how micro-level cognitive traits propagate into population-level dynamics. We investigate behavioral patterns across a 10-task benchmark spanning three levels of collective complexity. Shachi enables memory transfer across environment transitions, producing history-dependent behavioral shifts, and allows agents to simultaneously inhabit multiple environments, revealing cross-environment interference invisible in single-environment studies. Furthermore, in a real-world U.S. tariff shock case study, locally interacting agents with individually controlled cognitive components produce macro-level market dynamics directionally consistent with observed real-world outcomes. Our work provides a rigorous, open-source simulation framework for LLM-based ABM, aimed at fostering cumulative scientific inquiry into the emergent collective behaviors of interacting artificial agents.

10.
arXiv (CS.AI) 2026-06-19

Creativity Reconsidered: Generative AI and the Problem of Intentional Agency

arXiv:2601.15797v2 Announce Type: replace Abstract: Many theorists maintain that conscious intentional agency is a necessary condition of creativity. We argue that this requirement, which we call the Intentional Agency Condition (IAC), should be abandoned. We motivate this by highlighting the problems this criterion encounters in the face of recent advances in generative AI, which is ostensibly creative despite being incapable of intentional agency. We present two corpus analyses to illustrate the rapidly increasing tendency of people to predicate creativity to generative AI. In response to this predicament, theorists of creativity have proposed a range of conflicting solutions, which we critically evaluate. We find that none of these satisfyingly resolves the initial predicament, and we therefore propose a novel approach. Our claim is that ascriptions of creativity are dependent on what we call creative ability. This solution explains why intentional agency is important for judgements of creativity, without being a necessary condition. Our approach thereby accommodates AI creativity without dismissing the intuition that perceived intentions are of key importance for ascriptions of creativity.

11.
arXiv (CS.CV) 2026-06-17

Not Truly Multilingual: Script Consistency as a Missing Dimension in VLM Evaluation

Current multilingual evaluations for Vision-Language Models (VLMs) assume a one-to-one mapping between language and orthography, overlooking billions of users of multi-script languages. We introduce PuMVR (Punjabi Multimodal Visual Reasoning), a benchmark of 1,000 strictly parallel image-text instances across Punjabi's three active scripts: Gurmukhi, Shahmukhi, and Roman. Evaluating 10 state-of-the-art VLMs, we expose a substantial and systematic Script Gap. Models frequently solve visual tasks in one script while failing identical tasks in another, with accuracy deltas reaching 16%. Crucially, visual input boosts absolute performance uniformly yet does not close the orthographic gap. Furthermore, cross-script in-context transfer is highly brittle, exposing script-locked knowledge representation. Supported by McNemar tests across all script pairs, our findings demonstrate that current "multilingual" VLMs are not truly multi-script. We propose the Script Consistency Rate (SCR), which falls as low as 24.8% on our benchmark, as a mandatory metric for script-agnostic evaluation to ensure equitable AI access. Data and code are available at: https://github.com/prabhjotschugh/Not-Truly-Multilingual-PuMVR.

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

Provably Safe, Yet Scalable Reinforcement Learning

arXiv:2606.14536v1 Announce Type: new Abstract: Safe reinforcement learning (RL) aims to learn policies that optimize rewards while satisfying constraints. Predominant approaches rely on soft-constrained policy optimization, which has achieved empirical success but does not provide formal safety guarantees for the learned policy. In contrast, methods with strict guarantees typically rely on explicit certificate functions, whose construction requires the direct synthesis and verification of control-invariant sets, a process that scales poorly with state dimension and often yields overly conservative behavior. In this paper, we present the Provably Safe, yet Scalable RL (PS2-RL) framework, a novel two-phase architecture for learning provably safe policies in a scalable manner, designed to overcome the key bottlenecks of prior methods. Rather than explicitly computing invariant sets, PS2-RL leverages a learned backup policy to forward-integrate the system dynamics, generating an implicit control-invariant set online. In the first phase, the backup policy is trained with our proposed safe-arrival value function, which characterizes the optimal backup policy for invariant-set construction. In the second phase, an RL policy is trained end-to-end through a differentiable projection layer that strictly enforces the safety guarantees induced by the learned backup policy. By maximizing the volume of the implicit control-invariant set in the first phase, the resulting PS2 policy from the second phase is performant and scalable, while maintaining provable safety. Crucially, PS2-RL imposes no restrictions on the underlying RL algorithm and can be plugged into any existing training pipeline. We establish theoretical guarantees for the proposed framework and evaluate it on robotic control tasks with state dimensions up to 10, a regime in which prior provably safe RL methods struggle or become impractical.

13.
arXiv (CS.CV) 2026-06-17

EventDrive: Event Cameras for Vision-Language Driving Intelligence

Event cameras sense the world through asynchronous brightness changes with microsecond latency and high dynamic range, offering motion fidelity far beyond frame-based sensors and capturing temporal structure that conventional exposures often miss. These properties make events a powerful complement to RGB in autonomous driving, especially under blur, glare, and rapid motion, where frame-based perception can become unreliable. However, existing event-aware vision-language models remain limited to generic perception and do not reveal how event sensing contributes to reasoning and decision-making across the full driving loop. We present EventDrive, a large-scale benchmark and model suite that unifies event streams, RGB frames, and language supervision across four core dimensions: Perception, Understanding, Prediction, and Planning, covering captions, structured QA, grounding, motion-state recognition, trajectory forecasting, and planning tasks. Building on this foundation, EventDrive-VLM introduces a multi-horizon event pyramid and a temporal-horizon mixture-of-experts module to adaptively encode and fuse asynchronous and frame-based information for downstream reasoning. Comprehensive evaluation across diverse tasks shows that event streams provide substantial gains in temporal precision, motion awareness, and robustness, bringing event sensing into the center of driving intelligence.

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

Unified MRI Brain Image Translation via Hierarchical Tumor Structure Comparison

Multi-modal MRI brain image translation via available modalities holds significant practical importance in modern medicine, providing robust support for early diagnosis, treatment planning, and outcome assessment of diseases. For this purpose, it is important to ensure the fidelity of the tumor regions after translation. However, existing brain image translation methods ignore the structure information of different tumor regions, which could assist translation models in enhancing the quality and clinical applicability of the translated images. In this work, we propose a novel translation model called HTSCGAN, which is a unified multi-modal brain image translation generative adversarial model integrating the structural information within tumor regions with the aim of improving the quality of brain image translation. Specifically, the generator employs three Patch Contrast Module (PCM) with different patch sizes to capture the hierarchical structural information of the tumor regions. In addition, a pretrained Patch Classifier (PC) and a pretrained Structure-Aware Encoder (SAE) are employed to derive the generated image containing the same tumor region structure as the ground truth image via patch classification loss and tumor perceptual loss, respectively. The experiments on BraTS2020 and BraTS2021 demonstrate strong performance of our model in both translation tasks and down stream segmentation tasks, highlighting its effectiveness in enhancing the quality and clinical relevance of the translated brain images. Our code is available at https://anonymous.4open.science/r/HTSCGAN.

15.
arXiv (CS.CV) 2026-06-18

ROSA-TFormer: A Radar-Optical Sensor-Aware Temporal Transformer for Pinus sylvestris Plantation Classification in Northern Shaanxi Using GEE-Derived Sentinel-1/2 Time Series

Accurate identification of Pinus sylvestris var. mongolica plantations is important for monitoring afforestation quality and ecological restoration in northern Shaanxi. This paper proposes ROSA-TFormer, a radar-optical sensor-aware temporal Transformer for P. sylvestris classification using Sentinel-1/2 time-series data generated on Google Earth Engine. The model integrates separate SAR and optical embedding branches, a sensor-aware gate, and temporal attention pooling to capture multi-source seasonal features. Experiments on monthly and half-month point-level datasets show that ROSA-TFormer achieves strong classification performance, with 99.67% overall accuracy, 99.56% macro F1, and 98.91% P. sylvestris F1 on the HalfMonth-dataBig dataset. Spatial block validation and ablation results further indicate the effectiveness of radar-optical temporal fusion and sensor-aware modeling. The results demonstrate the potential of ROSA-TFormer for point-level P. sylvestris plantation classification, while broader wall-to-wall validation remains necessary.

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

Uncertainty Is Not a Safety Net for Clinical VQA, but Can It Anticipate Model Failure?

Safe deployment of clinical vision-language models (VLMs) requires reliable uncertainty estimation (UE): a signal indicating when predictions should be trusted or escalated to a clinician. We test whether current UE methods actually deliver this signal. Benchmarking 8 methods across 12 VLMs on clinical visual question-answering (VQA), we find that UE quality is not an intrinsic property of the UE method: it tracks model accuracy, degrading precisely where the model performance is weakest, and therefore where reliability is most needed. When we stress-test models by hiding the correct option among the multiple-choice answers (NOTA perturbations), accuracy collapses while uncertainty barely changes, leaving models systematically miscalibrated. Yet, we find that uncertainty on the unperturbed input reliably anticipates which predictions will collapse under NOTA, indicating that UE in current VLMs carries diagnostic information about model fragility. Our results position UE as a diagnostic tool for identifying fragile predictions and motivate perturbation-based evaluation as a path toward safe clinical deployment.

17.
arXiv (CS.AI) 2026-06-11

Steering Where to Listen: Instruction-Based Activation Steering Redirects Temporal Attention in Large Audio-Language Models

arXiv:2606.11400v1 Announce Type: cross Abstract: Large Audio-Language Models (LALMs) excel at audio understanding but expose little about where in an audio signal they attend. We introduce instruction-based vector steering, which constructs a steering vector by contrasting activations from differently instructed prompts while keeping the audio fixed. Through a systematic probe of LALM attention, we find that - unlike standard prompting or audio-based steering - this intervention significantly redistributes the temporal attention allocated to audio tokens, concentrating it on acoustically relevant regions. We then show that this attention shift is behaviorally meaningful: in a controlled three-event setting, reading out the temporal position of maximal steering-induced attention change recovers the location of a queried sound event without any training, attaining 60.87% and 68.72% overlap with ground-truth intervals on Qwen2-Audio and Audio Flamingo 3, far above direct prompting (31.84%, 46.75%) and random baselines (27.74%). Our results characterize a mechanistic property of instruction-based steering in LALMs and provide a training-free probe for the latent temporal structure these models encode.

18.
arXiv (CS.AI) 2026-06-16

RECTOR: Masked Region-Channel-Temporal Modeling for Affective and Cognitive Representation Learning

arXiv:2606.15278v1 Announce Type: cross Abstract: Affective and cognitive disorders manifest as distributed, time-varying brain network dynamics across regions, channels, and time, challenging robust representation learning from EEG/sEEG for clinical diagnosis. We propose RECTOR (Masked Region-Channel-Temporal Modeling), an end-to-end self-supervised framework that unifies joint region-channel-temporal representation learning beyond fixed anatomical priors. At its core, RECTOR-SA is a hierarchical, block-sparse self-attention induced by Adaptive Functional Partitioning that evolves region structures from static anatomical definitions to adaptive functional regions. The self-supervision is driven by Masked Topology and Representation Learning, which jointly optimizes three complementary objectives: Masked Predictive Modeling, Topological Structure Modeling, and Cross-View Consistency. Across diverse benchmarks, RECTOR sets a new state-of-the-art in EEG emotion recognition and sEEG task-engagement classification. Crucially, its strong robustness to missing channels and cross-montage generalization underscores its potential for large-scale pre-training on heterogeneous EEG/sEEG, providing interpretable insights at both region and channel levels.

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

Finite-Time Queue Peak Laws in Stochastic Networks: Logarithmic Scaling After Geometric Thresholds

arXiv:2606.18218v1 Announce Type: cross Abstract: We study finite-horizon queue peaks in generalized switches, a standard stochastic-network model in which many queues share constrained service resources. Arrivals may be dependent, time-varying, and adapted to the past; the standing load condition is uniform interior slack, meaning the conditional mean arrival vector stays in a fixed contraction of the capacity region. We show that this slack reshapes the finite-time peak law for drift-minimizing scheduling policies such as MaxWeight. The square-root envelope that is sharp without slack persists only up to a geometry-dependent threshold; beyond that threshold, the running maximum grows only logarithmically with the horizon, both with high probability and in expectation. The mechanism is self-normalization: in the current queue direction, the projected fluctuation scale is normalized by the stabilizing drift scale. This removes capacity geometry from the logarithmic coefficient, while geometry remains in the threshold. Matching lower bounds show that both the logarithmic term and a geometric threshold are unavoidable. When finite-time state-space collapse is available, the threshold can be sharpened using local bottleneck geometry. For generalized input-queued switches, we obtain finite-time peak bounds with tight logarithmic coefficients. Simulations illustrate the two-phase envelope, local geometric refinements, and variance-sensitive improvements predicted by the theory.

20.
arXiv (quant-ph) 2026-06-16

Quantum coherence and Leggett-Garg inequality

arXiv:2606.15717v1 Announce Type: new Abstract: In this paper, we attempt to establish the relationship between quantum coherence and the violation of the Leggett-Garg inequality. In particular, employing the Lindblad equation, we obtain the pseudo-density matrix for a damping system to study the effect of environment interaction on the violation of this inequality in a two-state quantum system. It is shown that the violation of the Leggett-Garg inequality can be observed as long as temporal evolution does not induce decoherence. This statement is independent of the initial state of the system. Furthermore, similar to the Horodecki criterion for the CHSH inequality (R. Horodecki et al. Phys. Lett. {\bf A200}, 340), we study necessary and sufficient conditions for violating the Leggett-Garg inequality. Hereby, under the circumstance that the inequality violation occurs, an upper bound for the time interval between consecutive measurements with respect to the time scale of interaction with the environment (the relaxation time) is obtained.

21.
arXiv (CS.LG) 2026-06-12

A green solvent screening tool for emerging materials via uncertainty aware, transformer enhanced transfer learning

arXiv:2606.13060v1 Announce Type: new Abstract: Accurate prediction of solubility remains a central challenge across materials science and sustainable chemistry. In particular due to emerging technologies like organic and hybrid photovoltaics, batteries, and catalysis, solvent usage is expected to increase significantly within the coming years. Therefore, substituting solvents with greener alternatives is vital. This is where machine learning can have substantial impact. However, the limited data on critical parameters of solubility significantly constraints machine learning efficacy. In this work, we transfer a pre-trained foundational model on QM9 targets to our application with minimal data requirements. Additionally, the pipeline integrates uncertainty quantification, allowing the user to gauge the confidence of the predictions. As baseline, we succeed in predicting the Hansen solubility parameters and Dielectric Constant for which extensive databases exist. Importantly, we achieve high model performance on additional targets, such as Gutmann Donor and Acceptor numbers, where the available data is extremely limited. Overall, we augment data on solubility descriptors by orders of magnitude with high quality predictions. For effective dissemination, we deploy easy-to-use, easily integrateable with high throughput labs, customizable tool for ranking and screening possible solvent substitutes. Finally, we rediscovered known green solvent alternatives and proposed new candidates proving its relevance for finding eco-friendly solvents.

22.
arXiv (CS.LG) 2026-06-18

On Local Population-Risk Certificates

Authors:

arXiv:2606.19147v1 Announce Type: cross Abstract: This paper develops local certificates for population-risk increments around a current model. For a local candidate set \(\mathcal D\), the certificate is a two-sided confidence band for \(P({\ell_{\theta+v}-\ell_\theta})\) over \(v\in\mathcal D\). As an application, the upper endpoint of this band yields a risk-controlled update rule: an update is accepted only when its certified upper endpoint is nonpositive; otherwise the current model is retained.

23.
PLOS Medicine 2026-05-15

Spatial transcriptomic-metabolic features of tumor foci and tumor capsule in microvascular invasion with hepatocellular carcinoma: A spatial multi-omics study

Authors:

by Zhi-Hui Luo, Na Wang, Jingwei Zhao, Fei Long, Si Wu, Wei Zhong, Wei-Ming Chen, Bicheng Wang, Kun Wang, Yufeng Yuan, Jingjiao Zhou, Chunhui Yuan, Fubing Wang Background Microvascular invasion (MVI) is closely related to the recurrence and metastasis of hepatocellular carcinoma (HCC), but the underlying cellular mechanism remains largely elusive. This study aims to elucidate the regional cellular discrepancy between MVI-positive (MVI+) and MVI-negative (MVI−) HCC by integrating Spatial transcriptomics (ST) and spatial metabolomics (SM). Methods and findings ST and SM were performed on six tissue samples from four patients (including 2 MVI+, 2 MVI−, and 2 paratumor tissues), with the integration of 79 public single-cell RNA sequencing datasets of HCC. Patient identity was used as a covariate in the linear equation for regional differentially expressed gene analysis with the ST data. Clinical validation was conducted through multiplex immunofluorescence staining in 79 patients, together with external validation in the cancer genome atlas (TCGA)-liver hepatocellular carcinoma (LIHC) cohort (n = 299) and an independent microarray dataset (n = 62). For cell-type-specific metabolic profiling, spatial transcriptomic-metabolic registration was performed. The functional roles of key metabolites were further validated in vitro using inflammatory cancer-associated fibroblasts (iCAFs) derived from hepatic stellate cells (HSCs) and primary CAFs through co-culture models and various functional assays assessing cell proliferation, migration, and invasion. In the tumor lesion, a malignant STMN1+HMGN2+GPC3+ cell subtype enriched in MVI+ HCC was identified, which exhibited enhanced proliferative activity and was associated with poor prognosis. This finding was further confirmed in a local cohort of 79 patients, where multiplex immunofluorescence staining for the three genes (STMN1, HMGN2, and GPC3) showed significantly higher expression in the MVI+ group than in the MVI− group (p = 0.046). Integrated SM analysis further revealed that this cell population underwent metabolic reprogramming characterized by suppressed glycerolipid metabolism. In the tumor capsule, iCAFs-related genes were downregulated in MVI+ cases, and iCAFs were located distally from the tumor boundary. Spatial metabolite mapping showed a strong correlation between taurine and iCAFs, and functional assays demonstrated that taurine promotes HCC proliferation and migration by suppressing iCAF activity. One limitation of this study is the small sample size of spatial omics data, which hinders a more complete molecular functional analysis of the STMN1+HMGN2+GPC3+ cell subtype and iCAFs in MVI+ HCC. Larger-scale ST cohorts are required to further validate and expand the findings of this study. Conclusions This integrative spatial atlas proposes a hypothesis that there exists a highly proliferative and metabolically reprogrammed malignant cell subtype in the tumor lesion of MVI+ HCC, and that taurine in the tumor capsule modulates iCAF activity to influence tumor progression. The exploratory results provide mechanistic insights into MVI-related HCC progression and offer potential avenues for targeted therapeutic intervention of MVI+ HCC.

25.
bioRxiv (Bioinfo) 2026-06-22

PanRes: A database of latent and acquired antimicrobial resistance allowing 3D-based protein homology search

Antimicrobial resistance databases are central to genomic surveillance, but resistance determinants remain distributed across resources with different scopes, structures, and annotations. We developed PanRes, a curated resistance database of 11,717 genes integrating acquired and latent determinants of antibiotic, biocide, and metal resistance within a unified ontology. We predicted representative protein structures and clustered them by structural similarity, grouping proteins into 598 structurally conserved clusters coherent despite sequence divergence. Their structure-guided alignments were used to build Hidden Markov Models (HMMs) for remote homology search. In wastewater metagenomes from seven European cities, PanRes 3D-based HMMs expanded detection beyond high-confidence BLAST, with 35.2% of retained hits identified only by the HMMs and generally showing greater divergence from known proteins. For beta-lactamases, several proteins retained beta-lactamase-like folds and catalytic geometry despite weak sequence similarity. PanRes is available through an interactive web platform (https://panres.rambio.dk/), a structure-informed resource for exploring the whole resistome.