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01.
arXiv (quant-ph) 2026-06-24

Altermagnet-Superconductor Heterostructure: a Scalable Platform for Braiding of Majorana Modes

arXiv:2506.08095v2 Announce Type: replace-cross Abstract: Topological quantum computation, featuring qubits built out of anyonic excitations known as Majorana zero modes (MZMs), have long presented an exciting pathway towards scalable quantum computation. Recently, the advent of altermagnetic materials has presented a new pathway towards localized MZMs on the boundary of two-dimensional materials, consisting of an altermagnetic film, subject to a superconducting proximity effect from a superconducting substrate. In this work, we demonstrate the possibility for an altermagnet-superconductor heterostructure, to not only harbor MZMs, but also freely manipulate their position along the topological boundary of the material, via rotation of the Néel vector. Using this mechanism, on a square platform, we utilize a time-dependent method to simulate the Z-gate via braiding, and then extend this to a larger H-junction, where we implement the $\sqrt{X}$ and $\sqrt{Z}$ gate on a single-qubit system. Further, this structure is eminently scalable to many-qubit systems, thus providing the essential ingredients towards universal quantum computation.

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

Token Reduction Should Go Beyond Efficiency in Generative Models – From Vision, Language to Multimodality

arXiv:2505.18227v4 Announce Type: replace-cross Abstract: In Transformer architectures, tokens\textemdash discrete units derived from raw data\textemdash are formed by segmenting inputs into fixed-length chunks. Each token is then mapped to an embedding, enabling parallel attention computations while preserving the input's essential information. Due to the quadratic computational complexity of transformer self-attention mechanisms, token reduction has primarily been used as an efficiency strategy. This is especially true in single vision and language domains, where it helps balance computational costs, memory usage, and inference latency. Despite these advances, this paper argues that token reduction should transcend its traditional efficiency-oriented role in the era of large generative models. Instead, we position it as a fundamental principle in generative modeling, critically influencing both model architecture and broader applications. Specifically, we contend that across vision, language, and multimodal systems, token reduction can: (i) facilitate deeper multimodal integration and alignment, (ii) mitigate "overthinking" and hallucinations, (iii) maintain coherence over long inputs, and (iv) enhance training stability, etc. We reframe token reduction as more than an efficiency measure. By doing so, we outline promising future directions, including algorithm design, reinforcement learning-guided token reduction, token optimization for in-context learning, agentic framework design, and broader ML and scientific domains.

03.
medRxiv (Medicine) 2026-06-23

Intellectual Property Literacy, Innovation Readiness and Innovation Practice in Syria's Pharmaceutical Sector: A Cross-Sectional Study

Background Innovation in pharmaceutical sectors operating under resource and institutional constraints may depend not only on knowledge and attitudes but also on the conditions that enable innovation-related activities to occur. This study examined the relationships among intellectual property (IP) literacy, innovation attitudes, innovation readiness, and reported innovation practice among pharmaceutical professionals in Syria. Methods A cross-sectional survey was conducted among 303 pharmaceutical professionals between March and April 2026. Four composite indices were constructed to assess IP literacy, innovation attitudes, innovation readiness, and innovation practice. Descriptive statistics, correlation analyses, group comparisons, and multivariable regression models were used to characterize patterns of association among study domains. The analysis was designed to identify empirical patterns rather than infer causal relationships. Results Innovation attitudes were comparatively high (73.56/100), whereas innovation readiness (17.00/100) and innovation practice (12.65/100) were substantially lower. IP literacy was positively associated with innovation readiness (r = 0.384, p < 0.001) and innovation practice (r = 0.205, p < 0.001). In contrast, innovation attitudes were not significantly associated with reported innovation practice (p = 0.332). Regression analyses indicated that the inclusion of innovation readiness improved model fit beyond specifications based on knowledge and attitudes alone ({Delta}R{superscript 2} = 0.058, p = 0.028). Significant differences in readiness and practice were observed across professional groups (p < 0.001), whereas knowledge and attitudes showed limited variation. Conclusions High levels of innovation-related knowledge and positive attitudes did not correspond to high levels of reported innovation practice in this setting. The findings suggest that innovation readiness may capture enabling conditions that are not reflected by knowledge or attitudinal measures alone. These results support the value of examining contextual and institutional factors when assessing innovation capacity in resource-constrained pharmaceutical systems. Given the substantial gap observed between innovation attitudes and innovation practice, educational strategies may represent one avenue for strengthening innovation readiness. In the Syrian context, strengthening innovation-oriented education and university-industry engagement may help cultivate innovation competencies and support the translation of research into practical applications.

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

JoyAI-VL-Interaction: Real-Time Vision-Language Interaction Intelligence

Many moments in the real world do not wait for a user to ask. A fire starts on a security monitor, an expression flickers across a video call, or a product a viewer wants flashes by in a livestream. Yet today's large models remain mostly turn-based by design: they answer only when addressed, and even video-call apps that appear interactive still operate as question-answer systems, reacting only when polled or prompted. We argue for a different paradigm: a model that is present in the world like a person. It continuously watches what is happening now, decides on its own whether to speak or stay silent, interacts in real time, and delegates to a background model when the problem is hard. To advance interaction models and their adoption across domains, we make two fully open-sourced contributions. First, we release JoyAI-VL-Interaction, an 8B-scale, vision-first VL-interaction model. The model makes the response decision internally, choosing each second to stay silent, respond, or delegate to a background model, and it excels at vision-triggered responsiveness and time awareness. We pair it with a transferable training recipe, from which capabilities we never trained for emerge, such as guiding a shopper through changing app screens or improvising a lecture from a slide deck. Second, we release a complete, deployable system built around that model. The system streams any ongoing video into the model, making it genuinely present in the world. All other components are pluggable, including ASR/TTS modules, memory, visualization UI, and a background brain that can connect to any API or agent. Across six real-world scenarios, human raters prefer JoyAI-VL-Interaction over the in-app video-call assistants of Doubao and Gemini by a wide margin. To our knowledge, this is the first open, vision-driven interaction model released together with its training recipe, data, and complete deployable system.

05.
medRxiv (Medicine) 2026-06-22

Panel-level multilocus methylation quantification in native cell-free DNA by PCR-compatible sequential enzymatic processing

DNA methylation is informative for liquid biopsy, but low template abundance, distributed methylation signals and workflow complexity limit implementation. Here we present Delta-HLD, a PCR-compatible methylation assay platform that quantifies methylation directly in native DNA through sequential hybridization, ligation and methylation-sensitive digestion. The assay co-reports methylation-dependent signals from multiple loci through a shared amplification architecture, generating a single panel-level PCR readout. We established the chemistry, optimized panel size and composition through model-guided experiments, and implemented the assay as a triplex qPCR workflow with per-sample internal process controls. Plasma proof-of-concept analyses showed discriminatory signal in CRC and proof-of-concept transferability to hepatocellular carcinoma. Additional platelet-retaining experiments identified a strategy to increase recovery of analyzable circulating templates while reducing genomic DNA recognition. Delta-HLD provides a compact PCR-compatible framework for low-input methylation analysis without base conversion.

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

WorldLines: Benchmarking and Modeling Long-Horizon Stateful Embodied Agents

arXiv:2606.18847v1 Announce Type: new Abstract: To assist humans over extended periods in real homes, embodied agents must remember user routines, world states, and past interactions. Existing long-term memory benchmarks mainly evaluate language-centric retrieval and question answering, while embodied benchmarks often focus on short-horizon task execution without testing long-term memory use in dynamic environments. We introduce WorldLines, a project-driven benchmark for long-horizon embodied household assistance. It constructs temporally extended household traces with dialogues, actions, execution feedback, object and device state changes, and converts them into evidence-linked samples for Memory QA and Embodied Task Planning. We further propose ObsMem, an observer-grounded memory framework that maintains visibility-aware memories and action-native state trails for state-aware decisions. Experiments reveal persistent challenges in partial observability, overwritten world states, and translating long-term memory into embodied plans, while ObsMem offers a stronger reference architecture for this setting.

07.
arXiv (CS.CV) 2026-06-24

PointVG-R: Internalizing Geometric Reasoning in MLLMs for Precise Pointing Localization via Visual Chain of Thought

Pointing-based visual grounding requires models to precisely locate target objects by deciphering complex spatial relationships between the visual scene and pointing gestures. Traditional methods typically encode input images into static feature representations and perform reasoning primarily within the linguistic domain, often overlooking the rich perceptual cues and explicit spatial geometry inherent in images. In this study, we aim to mitigate the cognitive vulnerability of models in interpreting gestural spatial relations by proposing PointVG-R, a reasoning-guided Multi-modal Large Language Model (MLLM). PointVG-R introduces geometric-aware reasoning for pointing-based grounding, enabling the model to think with images through the strategic integration of Reinforcement Learning (RL) and cold-start data. Specifically, we design a novel geometric reasoning pipeline that simulates the iterative cognitive process humans employ when interpreting pointing gestures. Furthermore, we construct EgoPoint-CoT, a high-quality visual Chain-of-Thought (CoT) dataset featuring detailed reasoning trajectories to guide the model via Supervised Fine-Tuning (SFT) and RL. To address the varying quality of learning signals encountered during training, we further propose an Adaptive Importance Weighting strategy based on Group Variance, which dynamically adjusts reward signals to optimize the learning process. Experimental results demonstrate that PointVG-R achieves SOTA performance, outperforming the baseline by $15.86$ points in mIoU. Extensive ablation studies further validate the efficacy of our proposed modules. Code: https://github.com/lingli1724/PointVG-R.

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

HoloRec: Holistic Encoding and Interleaved Reasoning for Generative Recommendation

arXiv:2606.15331v1 Announce Type: cross Abstract: Generative recommendation models that formulate the task as sequence generation overcome the objective fragmentation problem of traditional cascade architectures, yet existing approaches still suffer from flat semantic representations lacking hierarchical structure for multi-step reasoning and an externally constructed chain-of-thought (CoT) that requires expensive annotations and remains disconnected from the generation objective. We propose HoloRec, an endogenous chain-of-thought recommendation mechanism that unifies representation, reasoning, and generation by constructing a hierarchical semantic encoding matrix via multi-granularity nested residual quantization optimized by a holistic reconstruction loss. HoloRec supports two inference modes: a non-thinking mode that uses lightweight multi-granularity supervised alignment for fast prediction, and a thinking mode that employs an interleaved reasoning scheme to generate CoT steps on the fly, directly embedding reasoning into the generation process without external data. Experiments on multiple public recommendation datasets demonstrate that HoloRec consistently outperforms baselines, with especially significant gains in sparse scenarios, and the thinking mode achieves better accuracy than the non-thinking mode with only modest inference overhead.

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

Feature Attribution in Directed Acyclic Graphs Using Edge Intervention

arXiv:2606.15273v1 Announce Type: new Abstract: Shapley value-based feature attribution methods face challenges in scenarios involving complex feature interactions and causal relationships, even when a causal structure is provided. Existing methods typically adopt a node-centric view, attributing importance solely to individual features. Consequently, they often fail to simultaneously capture the externality and exogenous influence of features, leading to unreasonable interpretations. To overcome these limitations, we propose a novel feature attribution method called DAG-SHAP, which is based on edge intervention. DAG-SHAP treats each feature edge as an individual attribution object, ensuring that both externality and exogenous contributions of features are appropriately captured. Additionally, we introduce an approximation method for efficiently computing DAG-SHAP. Extensive experiments on both real and synthetic datasets validate the effectiveness of DAG-SHAP. Our code is available at https://github.com/ZJU-DIVER/DAG-SHAP.

10.
Nature (Science) 2026-06-09

Daily briefing: Trial to ‘de-age’ cells treats first person

作者:

The gene-therapy trial aims to treat glaucoma by rejuvenating cells in the optic nerve. Plus, the mystery of how things freeze and encouragement to go out into the sunlight. The gene-therapy trial aims to treat glaucoma by rejuvenating cells in the optic nerve. Plus, the mystery of how things freeze and encouragement to go out into the sunlight.

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

Cinematic Compositing Using Character-Environment-Harmonized Video Generation Models

Cinematic compositing aims to integrate green-screen characters into novel environments while maintaining physical and photometric realism. Previous methods often fail to capture the complex bidirectional interactions between characters and their surroundings, which we characterize as Character-to-Environment (C2E) physical interaction and Environment-to-Character (E2C) lighting harmonization. To address this, we propose an end-to-end video diffusion framework that jointly models C2E and E2C interactions, specifically handling the challenges of interactive props. Our approach introduces a tri-mask-guided architecture with RGB-D joint denoising to ensure physically consistent interactions among the character, props, and environment. We further develop an efficient prior-driven data curation pipeline to construct high-quality relighting pairs without expensive rendering. Finally, a reference-conditioned mechanism enables controllable environment synthesis and precise prop replacement. Extensive experiments demonstrate that our framework significantly outperforms existing methods in cinematic-quality dynamic video compositing.

12.
medRxiv (Medicine) 2026-06-15

Active commuting, anxiety symptoms and mental wellbeing: a dose-response study

Climate change draws attention to the planetary health perspective in sport and exercise sciences, that is, to physical activity that supports both human wellbeing and environmental sustainability. Active commuting is a sustainable form of physical activity with well-established somatic health benefits. However, more knowledge is needed on its relationship with mental health. We examined dose-response associations between active commuting, anxiety symptoms, and mental wellbeing among Finnish adults, and whether green commuting environment moderates these relationships. We used data from the cross-sectional Environment and Health Survey collected in June-September 2023 in the ten largest cities in Finland. Employed participants with data on anxiety symptoms (Generalized Anxiety Disorder-7, GAD-7), mental wellbeing (World Health Organization-Five Well-Being Index, WHO-5), commuting profile over a year (mode, frequency, distance, and perceived greenness along the commute route), and sociodemographic and lifestyle factors were included (n=1,672; mean age 45.3 years; 53.8% women). Active commuting was defined as travelling the entire commute by walking or cycling (including e-biking) that was converted into approximated annual km/week and MET-h/week. We used linear and logistic regression with restricted cubic splines to evaluate dose-response associations, adjusted for key covariates. The role of perceived greenness was tested using an active commuting x commute greenness interaction term. We found no dose-response relationships between active commuting and anxiety symptoms or mental wellbeing in any of the models. No effect modification by commute greenness was observed. More research on how active commuting may support planetary health from a mental health perspective is needed.

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

BioDivergence: A Benchmark and Evaluation Framework for Hidden Contextual Contradictions in Biomedical Abstracts

Biomedical findings often seem to conflict across studies, but many of these differences are context-dependent rather than true contradictions. Variations in cohort, geography, assay protocol, disease subtype, and clinical setting can make both claims locally valid. Existing NLI and scientific claim-verification benchmarks reduce such cases to entailment, contradiction, or neutral, failing to capture the contextual structure behind divergence. To address this, we introduce BioDivergence, an evaluation framework with a six-class conflict taxonomy, a 13-axis divergence ontology, and four structured outputs per claim pair: conflict type, divergence axes, dominant confounder, and reconciliation explanation. We release BioDivergence-Silver-v1.0, an article-disjoint silver benchmark of 11,865 claim pairs across five biomedical domains, alongside a legacy deduplicated variant for comparison. Results show notable ranking differences between the two variants, with the fine-tuned reference model dropping about 12 points under the article-disjoint setting, while Mistral-7B-Instruct-v0.3 achieves 0.5523 accuracy and 0.3894 contextual-F1 on the 842-example primary test set. BioDivergence offers a more faithful way to distinguish contextual divergence from direct contradiction and to separate article-level memorization from genuine task learning.

14.
arXiv (CS.CL) 2026-06-18

Narrative Theory-Driven LLM Methods for Automatic Story Generation and Understanding: A Survey

Applications of narrative theories using large language models (LLMs) deliver promising methods in automatic story generation and understanding tasks. Our survey examines how natural language processing (NLP) research uses LLM methods to engage with diverse concepts from narrative studies. We use established distinctions from narratology to categorise ongoing efforts and discover the following: \redtext{(a) narrative texts come from diverse sources beyond just literature, (b) theoretical synthesis and validation are potential outcomes, (c) generation tasks lag behind understanding in several ways: theoretical application, post-training methods, exploring non-fiction narratives and addressing narrative levels beyond fabula and discourse.} For future directions, instead of the pursuit of a single, generalised benchmark for `narrative quality', we believe that progress can benefit from efforts that focus on the following: defining and improving theory-based metrics for individual narrative attributes; continue conducting large-scale, theory-driven literary/social/cultural analysis; generating narratives in situated contexts; and continuing experiments where outputs can be used to validate or refine narrative theories. This work provides a contextual foundation for more systematic and theoretically informed narrative research in NLP by providing an overview to ongoing research efforts and the broader narrative studies landscape.

15.
arXiv (CS.LG) 2026-06-24

Machine Learning and Deep Learning for Exoplanet Detection and Atmospheric Characterization with JWST and the Upcoming Ariel Mission

arXiv:2606.23766v1 Announce Type: cross Abstract: The detection and atmospheric characterization of exoplanets have entered a new data-intensive era driven by the James Webb Space Telescope and the upcoming Ariel mission. Modern surveys produce millions of light curves and high-resolution spectra that overwhelm traditional pipelines, motivating the rapid integration of Machine Learning and Deep Learning methods into the exoplanet workflow. This review synthesizes the latest progress in applying ML/DL techniques to exoplanet detection (transit identification, candidate vetting, false-positive rejection) and atmospheric characterization (retrieval, detrending, cross-correlation, surrogate modelling) in the context of JWST and Ariel. We start with classical algorithms such as Random Forests and Convolutional Neural Networks, move through Transformers and Recurrent architectures, then survey modern simulation-based inference using Neural Posterior Estimation and Flow Matching Posterior Estimation with normalizing or continuous normalizing flows. We discuss benchmark efforts, including the Ariel Machine Learning Data Challenges (2019 to 2025) hosted with NeurIPS, and key JWST case studies such as the WASP-39b Early Release Science programme. Results indicate that DL approaches consistently match or exceed traditional pipelines in both speed and accuracy, while ML-driven retrievals reduce inference time from CPU-hours to seconds and can accelerate nested-sampling retrievals by factors of 3-8 without compromising Bayesian evidence. We identify outstanding challenges interpretability, calibration of uncertainties under noisy data, hybrid modelling, and the generalization of models across instruments and planet populations and outline a research roadmap spanning the JWST era and beyond into Ariel's launch in 2029.

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

On-chip semi-device-independent quantum random number generator exploiting contextuality

arXiv:2601.08392v2 Announce Type: replace Abstract: We present a semi-device-independent quantum random number generator (QRNG) based on the violation of a contextuality inequality, implemented by the integration of two silicon photonic chips. Our system combines a heralded single-photon source with a reconfigurable interferometric mesh to implement qutrit state preparation, transformations, and measurements suitable for testing a KCBS contextuality inequality. This architecture enables the generation of random numbers from the intrinsic randomness of single-photon interference in a complex optical network, while simultaneously allowing a quantitative certification of their security without requiring entanglement. We observe a contextuality violation exceeding the classical bound by more than 10{\sigma}, unambiguously confirming non-classical behavior. From this violation, we certify a conditional min-entropy per experimental round of Hmin = 0.077 +- 0.002, derived via a tailored semidefinite-programming-based security analysis. Each measurement outcome therefore contains at least 0.077 +- 0.002 bits of extractable genuine randomness, corresponding to an asymptotic generation rate of 21.7 +- 0.5 bits/s. These results establish a viable route towards general-purpose, untrusted quantum random number generators compatible with practical integrated photonic quantum networks.

17.
arXiv (CS.CV) 2026-06-16

Pathway-Structured Privileged Distillation for Deployable Computational Pathology

Integrating transcriptomics and histopathology can improve cancer risk modelling, yet practical use is constrained by the limited availability of RNA profiling in routine settings. Here we introduce Mixture of Pathway Experts (MoPE), a knowledge-distillation framework that reframes multimodal learning as privileged distillation for histology-only inference. MoPE is motivated by the partial observability between RNA profiles and whole-slide images: histology can capture morphology-linked consequences of certain molecular programmes, but cannot be expected to reconstruct the full transcriptomic state. MoPE encodes RNA-derived pathways and transfers the molecular supervision to pathway-indexed pathology experts through memory-usage alignment. Across diverse public benchmarks and two independent breast cancer cohorts, MoPE consistently improved WSI-only inference performance relative to baseline methods. Pathway-usage analyses and human-audited visual inspection provide bounded inspection of model behaviour and candidate morphology-linked readouts. These results support pathway-structured privileged distillation as a promising route to using molecular information during training while preserving RNA-free inference.

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

All-Mem: Agentic Lifelong Memory via Dynamic Topology Evolution

Lifelong interactive agents are expected to assist users over months or years, which requires continually writing long term memories while retrieving the right evidence for each new query under fixed context and latency budgets. Existing memory systems often degrade as histories grow, yielding redundant, outdated, or noisy retrieved contexts. We present All-Mem, an online/offline lifelong memory framework that maintains a topology structured memory bank via explicit, non destructive consolidation, avoiding the irreversible information loss typical of summarization based compression. In online operation, it anchors retrieval on a bounded visible surface to keep coarse search cost bounded. Periodically offline, an LLM diagnoser proposes confidence scored topology edits executed with gating using three operators: Split, Merge, and Update, while preserving immutable evidence for traceability. At query time, typed links enable hop bounded, budgeted expansion from active anchors to archived evidence when needed. Experiments on LoCoMo and LongMemEval-s show improved retrieval and QA over representative baselines. The code is available at https://github.com/LvCan926/All-Mem.

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

A prior-free blind detection of information leakage from model predictions

arXiv:2606.11267v1 Announce Type: new Abstract: Data leakage – contamination of a model with information unavailable at baseline – is the dominant reproducibility failure in machine-learning-based science, yet detection tools require training code, external data, or domain expertise. None operates on the artifact an auditor most often holds: the model's output. We ask what can be decided about leakage from predictions and outcomes alone. We give a decision-theoretic framework in which leakage diagnostics are functionals of the predicted-risk/outcome law, parameterized by a threshold-weighting linked to proper scoring rules and decision-curve analysis. We prove a sharp impossibility: a recalibrated leak matching an honest model's calibration and discrimination is indistinguishable from honest performance by any function of the predictions, so the broad class is detectable only against an externally supplied ceiling on achievable discrimination. We then prove what leakage cannot hide: a near-deterministic subgroup – the signature of a near-label leak – produces a sustained unit-purity head that no legitimate predictor of a non-deterministic outcome can manufacture, yielding a prior-free test. These results organize leakage into a trichotomy – miscalibrated, broad-calibrated, and deterministic – each with a matched detector and failure mode. We validate on UK Biobank using time-windowed comorbidity leakage with known, graded severity, measuring a detection floor of $\Delta\cstar \approx 0.007$ on this endpoint, below which residual leakage is undetectable from output and too small to alter conclusions. The numerical floor is cohort- and endpoint-specific; the structural lesson is general: output-only detection fails where residual leakage is indistinguishable from an honestly stronger predictor. The test returns a verdict on a prediction vector in under a second on commodity hardware.

20.
arXiv (CS.LG) 2026-06-24

Adversarial dynamical systems characterize when data-driven learning succeeds or fails

arXiv:2407.06312v2 Announce Type: replace-cross Abstract: Many systems resist analytical modeling, making data-driven inference of dynamics important. Yet data-driven methods can fail to converge or generalize, leaving open a central question: When can system behavior be learned reliably from data, and when is such learning impossible? We answer this question using adversarial dynamical systems to identify the boundary between accessible and inaccessible regimes. In Koopman operator learning, a leading framework for representing nonlinear dynamics through linear spectral objects, we design optimal data-driven spectral algorithms with convergence and certification guarantees under conditions arising broadly in physical systems. This yields a convergence theory for Koopman-operator approximations and resolves a longstanding open problem in Koopman spectral analysis. Conversely, by constructing adversarial systems, we prove matching impossibility results: without these conditions, no single-sequence limiting procedure can guarantee learning, regardless of data quality. These results sharply characterize when data-driven spectral learning can succeed and when it must fail. We validate the framework on oscillators, chaotic fluid flows and Arctic sea ice concentration forecasting. In the latter, we uncover hidden modes of Arctic sea ice decline, deliver long-range forecasts with geographic error bounds, and outperform state-of-the-art dynamical and deep learning models at substantially lower computational cost, enabling real-time deployment on standard CPUs.

21.
arXiv (CS.LG) 2026-06-16

Generative Molecular Design with Steerable and Granular Synthesizability Control

arXiv:2505.08774v2 Announce Type: replace-cross Abstract: Designing molecules that are both property-optimal and readily synthesizable is a central challenge in drug discovery. Existing works that do consider synthesizability can jointly output predicted synthesis routes for generated molecules. However, there has been minimal attention in addressing the ease of synthesis and with flexibility to incorporate desired reaction constraints. On the other hand, virtual screening searches for commercially available compounds, but imposes challenges when scaling to ultra-large (billion-size and beyond) chemical spaces. Here, we propose a generative design framework that unifies synthesis-constrained molecular design and ultra-large-scale virtual screening through steerable and granular synthesizability control. Generated molecules satisfy arbitrary multi-parameter optimization objectives with predicted synthesis routes satisfying mix-and-match constraints: including or avoiding certain reactions, incorporating specific building blocks, and minimizing synthesis route length. In an end-to-end in-house campaign targeting BRD4, we designed molecules synthesizable with specific selected reactions and building blocks, synthesized all six selected compounds, and identified two micromolar binders. We further demonstrate that reaction control enables efficient navigation of ultra-large make-on-demand chemical spaces to identify property-optimal candidates. By applying our framework to Chemspace's Freedom 4.0 make-on-demand space (142 billion molecules), we generated ~320k molecules (0.00023% of the library) on a single consumer-grade GPU (with only 8 GB GPU memory) and identified a micromolar Wee1 binder amongst 60 synthesized candidates. The single unified framework thus enables generating novel synthesizable molecules and retrieving catalogue-ready candidates, offering a flexible solution to mitigating the synthesizability bottleneck.

22.
medRxiv (Medicine) 2026-06-16

Usability testing with a prototype user interface of an Artificial Intelligence driven air-Safety Tool (AISaT)

Involving end-users in the development of an AI tool is an important facilitator to its implementation. Usability testing was therefore conducted with a prototype user interface of an Artificial Intelligence driven air-Safety Tool (AISaT) to capture the perspectives and user experiences of AISaT from 10 staff members across two hospitals working within estates, infection prevention and control, and clinical areas, to inform the development of next iterations of AISaT. The perspectives shared could be grouped under improvements to the understand-ability; content; navigation; visibility; usability; workflow; ownership; and frequency of use of the tool. There were key areas that can and will be easily improved within AISaT, however there were areas that required a deeper level of critical reflection, such as incorporating data on more existing variables in a room (i.e., existing ventilation) and whether all patients should be assumed as infectious and breathing heavily. The research team must consider if the target audience of end users and recommended frequency of AISaT use will be pre-defined by the tool developers, or whether this level of detail should be left to each individual hospital to decide.

23.
arXiv (CS.CL) 2026-06-16

Generative causal testing to bridge data-driven models and scientific theories in language neuroscience

Representations from large language models are highly effective at predicting BOLD fMRI responses to language stimuli. However, these representations are largely opaque: it is unclear what features of the language stimulus drive the response in each brain area. We present generative causal testing (GCT), a framework for generating concise explanations of language selectivity in the brain from predictive models and then testing those explanations in follow-up experiments using LLM-generated stimuli.This approach is successful at explaining selectivity both in individual voxels and cortical regions of interest (ROIs), including newly identified microROIs in prefrontal cortex. We show that explanatory accuracy is closely related to the predictive power and stability of the underlying predictive models. Finally, we show that GCT can dissect fine-grained differences between brain areas with similar functional selectivity. These results demonstrate that LLMs can be used to bridge the widening gap between data-driven models and formal scientific theories.

24.
arXiv (math.PR) 2026-06-11

Stochastic Reaction Networks Within Interacting Compartments with Content-Dependent Fragmentation

arXiv:2511.10223v4 Announce Type: replace Abstract: Stochastic reaction networks with mass-action kinetics provide a useful framework for understanding processes – biochemical and otherwise – in homogeneous environments. However, cellular reactions are often compartmentalized, either at the cell level or within cells, and hence non-homogeneous. We investigate a model of compartmentalization in which the rate of fragmentation of a compartment depends on the abundance of some designated species inside that compartment. The particular model of study is part of a general framework for compartmentalized chemistry with dynamic compartments that was proposed in (Duso and Zechner, PNAS, 2020). This paper builds on (Anderson and Howells, Bull. Math. Biol., 2023) where the special case where the compartment dynamics do not depend on their contents was studied mathematically. In particular, we demonstrate that the explosivity characterization from (Anderson and Howells, Bull. Math. Biol., 2023) fails in this setting and provide new sufficient conditions for non-explosivity and positive recurrence, under the assumption that the underlying CRN admits a linear Lyapunov function. These results extend the theoretical foundation for modeling content-mediated compartment dynamics, with implications for systems such as cell division and intracellular transport.

25.
arXiv (CS.CV) 2026-06-12

Proto-LeakNet: Towards Signal-Leak Aware Attribution in Synthetic Human Face Imagery

The growing sophistication of synthetic image and deepfake generation models has turned source attribution and authenticity verification into a critical challenge for modern computer vision systems. Recent studies suggest that diffusion pipelines unintentionally imprint persistent statistical traces, known as signal-leaks, within their outputs, particularly in latent representations. Building on this observation, we propose Proto-LeakNet, a signal-leak-aware and interpretable attribution framework that integrates Closed-set classification with a density-based Open-set evaluation on the learned embeddings, enabling analysis of unseen generators without retraining. Acting in the latent domain of diffusion models, our method re-simulates partial forward diffusion to expose residual generator-specific cues. A temporal attention encoder aggregates multi-step latent features, while a feature-weighted prototype head structures the embedding space and enables transparent attribution. Trained solely on closed data and achieving a Macro AUC of 98.13\%, Proto-LeakNet learns a latent geometry that remains robust under post-processing, surpassing state-of-the-art methods, and achieves strong separability both between real images and known generators, and between known and unseen ones. The codebase is available at the following link: https://github.com/claudiunderthehood/Proto-LeakNet .