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01.
bioRxiv (Bioinfo) 2026-06-08

TRACEY: an updated resource for SNARE protein domain annotation with improved HMMs and expanded sequence coverage

Motivation: SNARE proteins catalyse membrane fusion across the eukaryotic endomembrane system, from synaptic vesicle exocytosis to intracellular trafficking, endosomal and vacuolar transport, and autophagy, and their accurate domain annotation depends on the quality of profile models and the sequence diversity behind them. The original SNARE domain classification predates the recent expansion of eukaryotic sequence data, leaving its HMM profiles and subgroup coverage unable to resolve divergent and lineage-specific paralogs. Results: We present an updated release of TRACEY built on a resynchronized, non-redundant collection of 18,915 curated SNARE proteins spanning 1,188 species, together with a consolidated set of 83 HMM profiles, including 43 models for newly defined subgroups, reconstructed through an iterative, mixture-model-driven procedure. In direct comparison with the legacy models, at least ~75% of sequences in every overlapping group scored better with the new HMMs, indicating systematic gains in domain detection. A redesigned web interface adds multiparameter querying, FASTA download, and direct scanning of user-submitted sequences against the curated profiles. Availability and implementation: TRACEY is freely available at https://tracey.unil.ch.

02.
arXiv (CS.LG) 2026-06-17

Multi-Adapter PPO: A Cross-Attention Enhanced Wavelength Selection Framework for LIBS Quantitative Analysis

arXiv:2606.17476v1 Announce Type: new Abstract: Laser-induced breakdown spectroscopy (LIBS) quantitative analysis faces critical challenges in wavelength selection due to high-dimensional spectral data and the fundamental trade-off between prediction accuracy and feature efficiency. This paper presents a novel Multi-Adapter PPO framework that transforms wavelength selection into a reinforcement learning problem, leveraging cross-attention mechanisms and multiple specialized adapters to capture complex spectral relationships. Our approach outperforms traditional Particle Swarm Optimization (PSO) by an average of 28.4\% in comprehensive score and 45.2\% in prediction accuracy across steel and coal datasets. The proposed method demonstrates superior performance in balancing prediction accuracy with feature efficiency, achieving state-of-the-art results in LIBS quantitative analysis while maintaining interpretability and computational efficiency. We released our code and dataset here: https://github.com/Hflying/MAPPO

03.
arXiv (quant-ph) 2026-06-11

Scaling-optimal purification of noisy qubit unitary channels

arXiv:2606.12394v1 Announce Type: new Abstract: We consider the problem of purifying noisy qubit unitary channels. Given the ability to apply an unknown qubit unitary channel followed by depolarizing noise, we aim to construct a superchannel that purifies the noisy unitary back to the original unknown unitary. We first provide numerical evidence that sequential strategies can strictly outperform parallel strategies when the number of channel uses is finite, highlighting the fundamental distinction from state purification. We then provide a concrete $\mathrm{U}(2)$-covariant parallel protocol based on a novel entanglement-assisted quantum error-correcting code that suppresses the first-order noise strength as $O(1/n)$ with $n$ channel uses and show this scaling is asymptotically optimal in the low-noise regime, even when sequential strategies are allowed.

04.
arXiv (CS.LG) 2026-06-12

EPM-JEPA: Operator-Side Experience Modulation in JEPA-Family World Models

Authors:

arXiv:2606.12979v1 Announce Type: new Abstract: JEPA-family world models use a static predictor whose weights do not adapt when test-time dynamics diverge from training. We compare two mechanisms for incorporating accumulated experience into a JEPA predictor under distribution shift: operand-side injection, where a compressed experience representation is added as a residual to the predictor's hidden state (EI-JEPA), and operator-side modulation, where the same representation generates low-rank weight deltas via LoRA applied to the predictor's weights (EPM-JEPA). On a pre-registered comparison (Moving MNIST, gravity shift), EPM-JEPA (D_shift^{n=50} = 0.7848 +/- 0.0078, three seeds) differs from EI-JEPA (0.8238) by delta = 4.74% - Outcome C: a null result - by our stated criterion, a valid outcome. As a secondary, non-pre-registered observation, EPM-JEPA improves 1.90% over a no-memory baseline (0.8000), consistently across seeds, while EI-JEPA underperforms the baseline, indicating the benefit is specific to weight-level modulation. Our primary contribution is a mechanism analysis: the D_shift^{n=50} trajectory reflects three independent dynamical processes - buffer cycling, EMA target drift, and an intrinsic LoRA settling transient of +0.021 - rather than convergence to equilibrium. These findings motivate PEM-JEPA, a physics-grounded successor addressing this dynamical-peak limitation.

05.
medRxiv (Medicine) 2026-06-24

Multifactorial tuberculosis severity score for people living with HIV based on the Rand Appropriateness Method

Background In people living with Human Immunodeficiency Virus (PLWH), tuberculosis (TB) is the leading cause of death and is often associated with substantial morbidity. Better identifying PLWH with severe forms of TB could help target early interventions to reduce mortality and severe morbidity. Existing TB severity assessment tools may be sub-optimal for assessing disease severity in PLWH, since they incompletely integrate key determinants of disease severity. We aimed to develop a consensus-based TB severity score tailored to PLWH. Methods We developed a multifactorial TB severity score (TBSS) for PLWH using a modified Delphi process with a multidisciplinary group of international TB experts as the second part of a RAND/UCLA Appropriateness Method, following a previously published systematic review. Results Eight of 15 invited experts (53%) participated in both Delphi rounds. Of 62 candidate factors, 15 reflecting TB-related characteristics, host-related characteristics as well as characteristics related to both TB and host were rated as having high appropriateness for inclusion in the final TBSS. The total score ranges from 0 (no severity) to 61 (highest severity). Conclusion This study represents a first step towards the development of a multidimensional TB severity assessment tool for PLWH. However, its clinical usefulness, feasibility, and added value compared with existing severity scores remain to be demonstrated through validation studies before routine implementation can be considered. Key words: tuberculosis, HIV, severity.

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

Divination by Prompt: LLM-Mediated Xuanxue on Chinese Social Media

arXiv:2606.12418v1 Announce Type: cross Abstract: The rapid proliferation of large language models (LLMs) has produced a striking cultural practice: using conversational AI for divination. This paper offers one of the first systematic studies of LLM-mediated divination in the context of Xuanxue, an internet-native umbrella term for mystical and spiritual practices on Chinese social media. Using a mixed-methods design, we analyze 23000+ posts and comments from Xiaohongshu and conduct 32 semi-structured interviews with users and professional diviners. Users primarily consult LLMs about pragmatic concerns - romantic relationships, careers, exams, and in-game gacha draws - via two intersecting pathways: trend-driven curiosity enabled by viral visibility and zero-cost access, and event-driven anxiety under conditions of uncertainty. A defining feature is collaborative prompt refinement, which turns users into active prompt engineers. Among commenters expressing a clear stance, perceived efficacy skews positive, with "accuracy" often justified through biographical fit and retrospective confirmation, consistent with Barnum and confirmation bias. Users also develop verification practices such as repeated trials and cross-model comparison. Professional diviners, by contrast, portray LLMs as lacking the "spiritual power" required for genuine divination, reflecting both ontological commitments and economic boundary-work. We also show how participants navigate tensions between scientific and metaphysical frames when interpreting AI-generated readings. Situating these findings in anthropological and cognitive-evolutionary theories of divination, we argue that LLM divination preserves core functions of traditional practice while introducing scalability, repeatability, and prompt-driven co-production that reshape how divinatory authority is constructed and evaluated.

07.
medRxiv (Medicine) 2026-06-15

HPV Self-Sampling in Cervical Screening: A Rapid Review

Introduction Cervical cancer is the fourth largest cause of cancer deaths in women. HPV self-sampling could increase uptake of cervical screening. This rapid review aimed to determine the accuracy, concordance, uptake and acceptability of self-sampling over clinician-collected samples in high income countries. Method We followed Cochrane Rapid Reviews Methods. Top-up of 4 systematic reviews and meta-analyses was performed. Narrative data synthesis was conducted and meta-analysis where applicable. Databases searched were MEDLINE, EMBASE, CENTRAL and clinical trial registries. Risk of bias was assessed using AMSTAR 2, QUADAS, the Cochrane Risk of Bias (RoB), or the Nudelman and Otto, 2020 tool, depending on the study type. Findings The review included 39 studies for accuracy, 38 studies for concordance, 37 uptake and 48 studies for acceptability. Self-sampling has similar accuracy as clinician-collected samples when PCR-based assays are used. The overall agreement of self-sampling and clinician-collected samples was 87.1%(95%CI;85.6-88.6) with a kappa value of 0.70(95%CI;0.67-0.73). Mail-to-all strategies had higher uptake with participation differences of 11.3%(95%CI:8.4-14.2) in the intention-to-treat analysis and 7.7%(95%CI:4.7-10.8) in the per protocol analysis. Self-sampling is acceptable to non-attendees (91%(95%CI;85.3-94.6). Conclusion and Recommendation Self-sampling shows good performance on the four clinical effectiveness indicators of accuracy, concordance, uptake and acceptability.

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

PPDM: Pixel Puzzling Diffusion Model for Speed and Memory Efficient Volumetric Medical Image Translation

Diffusion models have demonstrated superior fidelity for medical image-to-image translation, but their extension to high-resolution 3D volumes is severely constrained by prohibitive computational cost and GPU memory requirements. Existing memory-efficient strategies often compromise global volumetric consistency or fine anatomical detail. In this work, we propose the Pixel Puzzling Diffusion Model (PPDM), a simple and effective framework for memory- and speed-efficient 3D medical image translation. PPDM introduces a reversible pixel puzzle-unpuzzle operator that trades spatial resolution for channel dimensionality, substantially reducing activation memory while preserving global context. To further improve efficiency and stability, we adopt a direct bridge diffusion formulation that starts from the conditional input rather than pure noise, enabling the model to focus on task-relevant residuals. In addition, a puzzle-gradient loss is incorporated to enforce spatial coherence and suppress grid-like artifacts introduced by spatial rearrangement. We evaluate PPDM on multiple challenging 3D medical image translation tasks, including low-count PET denoising, joint PET denoising and attenuation correction, and cross-modal MRI translation. Across all tasks, PPDM consistently matches or outperforms full 3D diffusion models while reducing training GPU memory usage by up to an order of magnitude and significantly accelerating inference, and it outperforms existing memory-efficient diffusion approaches based on latent compression or frequency decomposition. These results demonstrate that PPDM provides a practical and scalable solution for high-fidelity 3D diffusion-based medical image translation under limited computational resources.

09.
arXiv (CS.LG) 2026-06-18

The Chandra-Gaia Catalog of Counterparts: Resolving ambiguous Gaia matches to X-ray sources in the Chandra Source Catalog using Machine Learning

arXiv:2606.19329v1 Announce Type: cross Abstract: We present a framework to cross-match sources from the Chandra Source Catalog (CSC v2.1) with optical sources from Gaia Data Release 3. Unlike purely spatial approaches, we use source properties such as magnitudes, colors, and distances to identify true counterparts, detect chance coincidences, and resolve ambiguities when multiple plausible candidates exist. We define a training set of high-confidence matches using NWAY, a Bayesian cross-matching framework that accounts for positional errors and source densities. We train a gradient-boosted classifier (LightGBM) on a variety of features from both catalogs. Of the ~$254$k unique X-ray sources, we find counterparts for ~$113$k sources, of which plausible multiple counterparts are found for ~$7$k. We find no counterparts for ~$20$k sources for which separation-based cross-matching does find a match, and attribute half of these to chance coincidences. We validate the pipeline on the Chandra Orion Ultradeep Project (COUP), where the machine-learning matches reproduce 95% of NWAY cross-matches without using any positional information. We release a catalog of the ~$113$k Chandra-Gaia counterparts, together with ~$7$k alternative matches and ~$20$k ambiguous NWAY associations, supporting future population studies of sources detectable by both Chandra and Gaia. We discuss limitations and provide a generalization of the framework that is applicable in other cross-matching scenarios.

10.
arXiv (CS.AI) 2026-06-24

EMAgnet: Parameter-Space EMA Regularization for Policy Gradient Self-Play in Large Games

arXiv:2606.23995v1 Announce Type: cross Abstract: Recent work has established that regularized policy gradient methods such as PPO, when used in self-play, can match or exceed specialized game-theoretic algorithms for solving two-player zero-sum imperfect-information games. The uniform distribution has emerged as a strong policy regularization target for this purpose, but it regularizes equally toward all actions regardless of their viability. We introduce EMAgnet, which instead regularizes toward an exponential moving average (EMA) of the last-iterate policy's parameters, providing an adaptive regularization target that evolves with the agent's improving strategy. We evaluate EMAgnet on both standard two-player zero-sum benchmarks and modified benchmarks with exploration challenges and large numbers of strictly dominated strategies. Relative to PPO self-play with uniform-magnet regularization under both linear and power-law annealing schedules, EMAgnet achieves lower exploitability in the majority of tested environments, with consistent performance gains across games containing strictly dominated strategies.

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

Unstable Features, Reproducible Subspaces: Understanding Seed Dependence in Sparse Autoencoders

Sparse autoencoders (SAEs) are widely used to interpret neural network representations, but their utility depends on whether the learned features are reproducible across training runs. We study this question through feature stability: for each SAE feature, we estimate the probability that a similar feature reappears in an independently trained SAE. This yields a scalable per-feature signal that separates stable from unstable features. In a large-scale study across seeds, models, layers, dictionary sizes, and SAE variants, we find a pronounced functional asymmetry: stable features carry most of the reconstruction- and prediction-relevant signal, while unstable features have weak marginal impact and are dominated by low-frequency surface-form triggers in both activation statistics and automatic explanations. Geometrically, unstable features are individually non-reproducible but concentrate in reproducible lower-rank subspaces, suggesting that seed dependence often reflects basis ambiguity within a shared region of activation space rather than pure noise. A controlled synthetic model makes this mechanism explicit, showing that low-rank ground-truth features can be recovered at the subspace level while remaining non-identifiable as individual SAE latents across seeds. Finally, by pooling unique cross-seed features, we construct more stable SAEs while preserving explained variance in this setting. Together, these results show that unstable features are not merely failed or noisy latents: they have weak individual functional impact, but reflect reproducible low-dimensional structure that standard SAEs resolve differently across seeds.

12.
medRxiv (Medicine) 2026-06-12

Heterogeneity of Treatment Effect of Aspirin and Clinically Significant Bleeding in Older Adults

Aim: The global population of older adults is growing, and older age is linked to higher bleeding risk. Although guidelines discourage aspirin for primary prevention in healthy older adults due to bleeding harms outweighing benefits, many continue taking it without a clear indication. It remains unclear whether all older adults face uniform aspirin-related bleeding risk or if certain subgroups are more vulnerable. Methods: We analyzed data from 19,114 ASPREE trial participants to develop machine learning models using 116 baseline variables. Random forest (RF) and random survival forest (RSF) models predicted 5-year bleeding risk, and participants were stratified into low, intermediate, and high-risk groups based on the 20th and 80th percentiles of predicted risk. We assessed heterogeneity of treatment effect (HTE) by testing treatment-by-risk group interactions on the relative scale using Fine-Gray models, and on the absolute scale using observed 5-year cumulative incidence rates. Results: Over a median follow-up of 4.7 years, 626 major bleeding events occurred. The RF model had moderate discrimination (AUC = 0.65, 95% CI: 0.63-0.67) and good calibration (Brier = 0.032, 95% CI: 0.029-0.034). Statistically significant HTE was observed on the relative scale, with the greatest relative increase in bleeding risk seen in the low-risk group (subdistribution hazard ratio = 2.26, 95% CI: 1.27-4.01). On the absolute scale, low-risk participants experienced higher bleeding with aspirin (absolute risk difference (ARD) = 1.17%, 95% CI: 0.37-1.95), but heterogeneity in ARDs was not statistically significant (Cochran's Q p > 0.45). Similar findings were observed when using the RSF model. Conclusion: Participants at lowest baseline bleeding risk experienced the greatest relative increase in bleeding risk with aspirin therapy. We found statistically significant heterogeneity in treatment effects on the relative but not absolute scale. These findings support an individualized, risk-based approach to aspirin therapy decision-making in older adults.

13.
arXiv (CS.CV) 2026-06-24

3DCarGen: Scalable 3D Car Generation via 3D-consistent Multi-view Synthesis

High-quality 3D vehicle assets are essential for autonomous driving simulation. Although multi-view diffusion-based paradigms enable controllable single-image reconstruction, they typically produce limited viewpoints and exhibit cross-view geometric inconsistencies, thereby reducing reconstruction fidelity in real-world scenarios. In this work, we introduce 3DCarGen, a scalable single-view 3D car generation framework designed for real-world images by synthesizing an arbitrary number of 3D-consistent multi-view images. Specifically, given a single image as input, we first synthesize a set of images from fixed viewpoints. These images are then fed into a feed-forward reconstruction model, resulting in a coarse 3D representation based on 3D Gaussian Splatting. Conditioned on this explicit 3D prior, our multi-view diffusion model generates 3D-consistent images from arbitrary camera viewpoints. We further extend a fast mesh reconstruction algorithm by incorporating color-normal joint optimization to recover detailed and coherent 3D vehicle models from the synthesized dense views. Extensive experiments on synthetic and real-world datasets demonstrate that our approach achieves robust geometric consistency and reconstruction fidelity compared to existing methods. Code and models will be released.

14.
arXiv (CS.LG) 2026-06-16

Diversity-Driven Offline Multi-Objective Optimization via Nested Pareto Set Learning

arXiv:2606.15115v1 Announce Type: new Abstract: Multi-objective optimization (MOO) has emerged as a powerful approach to solving complex optimization problems involving multiple objectives. In many practical scenarios, function evaluations are unavailable or prohibitively expensive, necessitating optimization solely based on a fixed offline dataset. In this setting, known as offline MOO, the goal is to find out the Pareto set without access to the true objective functions. This setting suffers from the out-of-distribution (OOD) issue, where the surrogate model is not accurate for unseen designs. Due to the OOD issue, surrogate errors may cause the optimizer to select solutions that do not lie on the true Pareto front and are biased toward its extremes. To address this, this paper proposes Diversity-driven Offline Multi-Objective Optimization (DOMOO), which aims to find out a diverse and high-quality set of solutions. First, DOMOO incorporates an accumulative risk control module that estimates the potential risk of candidate solutions and alleviates the OOD issue between the training data and the generated solutions. In addition, a nested Pareto set learning (PSL) strategy is proposed to jointly learn preference and PSL parameters, then optimize them, enabling adaptation to diverse Pareto front geometries. To further enhance solution quality, we design a diversity-driven selection strategy that extracts a representative and well-distributed set of final solutions. To achieve this diversity-driven selection strategy, we propose $IGD_offline$, a tailored indicator for the offline setting that considers both diversity and convergence, and avoids the bias of hypervolume indicator. Extensive experiments on synthetic and real-world benchmarks show that DOMOO achieves the best average rank across tasks in both convergence and diversity among the compared methods.

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

Social Structure Matters in 3D Human-Human Interaction Generation

arXiv:2606.24255v1 Announce Type: cross Abstract: Although text-to-motion generation has achieved strong progress in synthesizing realistic single-person motions from language, extending it to text-driven 3D human-human interaction (HHI) remains non-trivial, as HHI requires modeling the underlying social structure that governs phase progression, actor roles, and inter-actor coordination. In this paper, we formulate HHI generation as a social structure modeling and grounding problem: the model must first infer how an interaction unfolds and how the two actors coordinate their roles, and then realize this structure as continuous, physically plausible, and partner-aware 3D motion. To study how such structure should be modeled, we first examine the capability boundary of large language models (LLMs) for HHI generation. Our analysis shows that LLMs can think by recovering phase decompositions and partner-aware roles, but cannot directly move, as they fail to generate dynamic, physically plausible, and interaction-aware motion. This motivates our planner-executor paradigm, Think with LLM, Move with Motion Skill. The LLM planner converts implicit interaction semantics into motion-aligned social supervision by decomposing interactions into phases, assigning partner-aware actor roles, and aligning them with motion sequence. The motion executor then grounds the planned social structure into coordinated two-person motion by adapting a pretrained solo motion model with LoRA, previous-phase self-conditioning, and ego-relative partner conditioning. Together, our Solo-to-Social framework bridges social organization and motion realization, producing 3D HHI with improved phase consistency, role alignment, and partner-aware coordination.

16.
bioRxiv (Bioinfo) 2026-06-15

Multiple Fault Analysis and Drug Therapy on Signaling Pathways Using Dynamic Bayesian Network-based Model

Cell growth is an intricate biological phenomenon that is closely regulated by the interplay between various growth factors and transcription factors. Signaling pathways are the main mediators in this event, which provide the driving force for mitosis or sometimes meiosis. However, when malfunctions occur within the biological network, they can cause uncontrolled cell division, regardless of external stimuli. By employing Dynamic Bayesian Networks (DBNs), these malfunctions can be explicitly simulated, offering insights into their effects on cellular behavior and growth regulation. To a significant extent, the resultant outcomes can be mitigated through the use of reduced drug combinations. This study delves into the intricacies of signaling pathway behavior under the influence of concurrent malfunctions. Initially, we replicate the effects of these dysfunctions within DBNs. Subsequently, drug therapy is applied to alleviate their impact. Our methodology introduces a parameter known as efficiency_score, enabling the identification of optimized drug combinations without prior knowledge of specific dysfunctions. Particularly relevant in the context of realistic cancer conditions, these tailored drug inhibition points demonstrate enhanced efficacy compared to conventional treatments. Leveraging GPU acceleration throughout the modeling process accelerates the analysis of multiple faults within the biological networks, rendering our approach notably faster and more efficient.

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

Do Safety Monitors Stay Reliable After an Update? Benchmarking and Predicting Activation-Monitor Staleness

Authors:

Activation monitors-lightweight probes trained on a language model's internal representations-are an increasingly common layer in deployment safety stacks. Deployed models however are rarely static: they are quantized, fine-tuned, adapted with LoRA, or served with merged adapters while the monitor remains frozen. We present the first systematic test of whether this implicit contract holds: whether activation monitors trained on a base model remain reliable after these routine model updates. Across multiple safety-relevant monitors, model depths, update families, and open-weight models, we find a sharp split: quantization-style updates largely preserve frozen probe performance, while fine-tuning-style updates frequently make probes stale. Fragility is highly monitor-dependent, with privacy/PII probes most affected and refusal-compliance probes comparatively stable, showing that retraining a behavior need not stale its corresponding monitor. QLoRA is especially damaging despite NF4 quantization alone being relatively benign, suggesting that quantization becomes riskier when combined with adaptation. We further show that degradation is predictable from pre-deployment features, enabling revalidation budgets to be triaged toward the monitors most likely to fail. These results suggest that fine-tuning should trigger activation-monitor revalidation by default, while prediction can help prioritize which monitors to check first.

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

Brep2Shape: Boundary and Shape Representation Alignment via Self-Supervised Transformers

arXiv:2602.07429v2 Announce Type: replace-cross Abstract: Boundary representation (B-rep) is the industry standard for computer-aided design (CAD). While deep learning shows promise in processing B-rep models, existing methods suffer from a representation gap: continuous approaches offer analytical precision but are visually abstract, whereas discrete methods provide intuitive clarity at the expense of geometric precision. To bridge this gap, we introduce Brep2Shape, a novel self-supervised pre-training method designed to align abstract boundary representations with intuitive shape representations. Our method employs a geometry-aware task where the model learns to predict dense spatial points from parametric Bézier control points, enabling the network to better understand physical manifolds derived from abstract coefficients. To enhance this alignment, we propose a Dual Transformer backbone with parallel streams that independently encode surface and curve tokens to capture their distinct geometric properties. Moreover, the topology attention is integrated to model the interdependencies between surfaces and curves, thereby maintaining topological consistency. Experimental results demonstrate that Brep2Shape offers significant scalability, achieving state-of-the-art accuracy and faster convergence across various downstream tasks.Code is available at this repository: https://github.com/thuml/Brep2Shape.

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

Ensemble Feature Selection and Harris Hawks Optimization for Explainable Mental Health Risk Prediction in Female Sex Workers

arXiv:2606.24047v1 Announce Type: new Abstract: One of the significant mental health issues affecting female sex workers (FSWs) is mental disorders, especially depression. Exposure to violence, stigma, and economic hardship further increases their psychological risk. Current machine learning (ML) models are typically ineffective at capturing the high-dimensional and complex risk patterns that exist in this marginalized group. This paper suggests a hybrid predictive model that merges an ensemble feature selection strategy using ANOVA and mutual information and Harris Hawks optimization-tuned logistic regression and represents a new application of swarm intelligence to predict mental health in vulnerable groups. The explainable AI (XAI) methods can be used to understand the factors of trauma associated with model predictions. When applied to a group of 3,005 FSWs, it can be seen that the proposed model is more effective than traditional classifiers, with an accuracy of 95.78%, an F1 score of 95.77%, and an AUC of 0.96, and identifying post-traumatic stress, client-related violence, and occupational factors as major contributors to depression. This work bridges the gaps between conventional and ML approaches to develop an XAI tool that enables vulnerable groups to receive early assistance, evidence-based targeted psychosocial care, and health planning.

20.
bioRxiv (Bioinfo) 2026-06-12

The Geometry of Allostery: A Laplacian Minor Hierarchy for Many-Body Protein Communication

Quantifying how cooperative, many-body relationships drive allostery in protein networks remains a major challenge. To address this, we develop the Laplacian minor hierarchy, a mathematical framework that characterizes the geometric invariants of a protein network. Lower-order minors yield standard metrics including the partition function and effective distances, whereas higher-order minors define novel topological measures: cooperation indices, each bounded between zero and one, that characterize pathway correlations at increasing levels of complexity, the third-order minor determines whether allosteric pathways are correlated or uncorrelated, and the fourth-order minor quantifies how distinct pathways communicate through intermediary residues. We apply this framework to analyze the evolutionary adaptation of the PSD95pdz3 domain from Class I to Class II ligand specificity via mutations G330T and H372A. The cooperation index demonstrates a distinct evolutionary hierarchy: the G330T mutation establishes distributed pathway couplings that the H372A mutation subsequently exploits, whereas H372A alone produces minimal global changes. Furthermore, the fourth-order analysis identifies His317 as a critical intermediary node bridging the class-switching (330-372) and class-bridging (330-400) allosteric pathways. These results demonstrate that allosteric dependencies emerge only when mutations accumulate in specific combinations, with a hierarchical organization of pathways structured around position 330 and intermediary nodes His317 and Phe400. Rather than predicting allosteric mechanisms, this framework provides a mechanistic explanation for why and how allostery emerges during protein evolution.

21.
arXiv (CS.AI) 2026-06-24

Average Rankings Mask Per-Subject Optimality: A Friedman-Nemenyi Benchmark of EEG Motor-Imagery BCI Decoders

arXiv:2606.24394v1 Announce Type: cross Abstract: Electroencephalography (EEG) is the dominant non-invasive modality for brain-computer interfaces (BCIs), yet reliable decoding of motor imagery is hampered by inter- and intra-individual variability. A recurring claim is that one decoding pipeline, most often a spatial or Riemannian method, is broadly preferable. We test the weakest version of that claim under the most favourable conditions. Using the Mother of All BCI Benchmarks (MOABB) framework, we evaluated 1,056 decoding configurations (feature extractor x scaler x classifier), >340,000 subject-level model fits, across three public left-versus-right motor-imagery datasets (PhysionetMI, 109 participants; Cho2017, 52; Zhou2016, 4) and two frequency bands (8-15 Hz, 8-30 Hz). Every model is fit and tested within a single session of a single participant, the easiest regime, giving every pipeline its best chance. We apply the statistics standard for multi-classifier comparison: Friedman omnibus tests, Nemenyi critical-difference analysis and Wilcoxon signed-rank tests with effect sizes. Covariance tangent-space projection (cov-tgsp) and Common Spatial Patterns (CSP) are the strongest families, but their ordering is dataset-dependent and, on the largest and most heterogeneous cohort (PhysionetMI), statistically indistinguishable (Nemenyi p = 0.27; Kendall's W = 0.11). At the individual level the single best pipeline is optimal for only 35% of PhysionetMI participants, and nonlinear descriptors are best for roughly one third; matching pipeline to participant adds about seven accuracy points over the best fixed choice. The ranking is not an artefact of dimensionality, and classifier and scaler choices are secondary to the feature representation. Even in the easiest regime, no single pipeline dominates: a lower bound on the personalization problem and a quantitative case for participant-aware model selection rather than a universal decoder.

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

Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining

arXiv:2606.17445v1 Announce Type: new Abstract: Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across a vast chemical space that is difficult to explore efficiently through conventional screening alone. Although machine learning-based high-throughput screening has accelerated catalyst discovery, its efficiency inevitably declines as the search space grows, motivating the development of generative models that can directly construct catalysts with target properties. Here, we present a conditional catalyst generative model based on the Generative Pretrained Transformer architecture with a numerical embedding layer that enables the generation of catalyst structures conditioned on both categorical and continuous properties within a single autoregressive framework. The model was pretrained on 133 million catalyst structures and subsequently fine-tuned on approximately 460,000 optimized structures with associated categorical properties and binding energies for conditional generation. The resulting model achieved 98% structural validity, 95% optimization validity, and high categorical condition fidelity, with a 93 % joint match rate for adsorbate type and composition. For binding energy conditioning, the match rate of approximately 20% represents a four-fold improvement over the baseline training distribution, and the generated distributions shift systematically toward the target values, enabling a 1.5 to 4-fold improvement in screening efficiency for reaction-targeted catalyst discovery without additional fine-tuning. These results show that large-scale autoregressive pre-training, combined with explicit property conditioning, provides a practical route toward controllable catalyst generation and accelerated catalysts discovery.

23.
arXiv (CS.CV) 2026-06-12

ViPER: Vision-based Packing-Aware Encoder for Robust Malware Detection

Visualization-based malware detection maps raw binary bytes to grayscale images and applies learned visual classifiers, providing an evasion-resistant and disassembly-free alternative to conventional analysis pipelines. However, executable packing remains a critical failure mode: packed binaries produce high-entropy images that obscure the structural patterns these models rely on. Because packing is also prevalent in benign software (e.g., for compression or copy protection), packing state alone is not a reliable indicator of maliciousness, and existing approaches do not address this challenge within a unified supervised framework. We present ViPER, a Vision-based Packing-Aware Encoder for Robust malware detection. ViPER builds on a LoRA-adapted ViT-B/14 backbone with a dual-head architecture that jointly learns malware classification and packing detection. A packing-aware gating mechanism conditions malware predictions on the inferred packing state, enabling distinct decision boundaries for packed and unpacked inputs. To address packing label skew during training, we employ frequency-weighted losses with stratified sampling over joint class-packing strata. Evaluated on 200,000 Windows PE byteplot images, ViPER achieves a balanced accuracy of 0.8521, ROC-AUC of 0.9260, and AUPR of 0.9279, outperforming representative state-of-the-art baselines across all primary metrics, while attaining a packing detection AUC of 0.9949.

24.
arXiv (CS.CV) 2026-06-12

Skill-3D: Evolving Scene-Aware Skills for Agentic 3D Spatial Reasoning

This paper explores agentic 3D spatial understanding, i.e., MLLM agents performing 3D reasoning through tool use. Existing methods often misuse tools and exhibit biased tool preferences under 3D scenarios, leaving the agentic paradigm with only marginal gains over non-agentic strategies. We reveal that 3D spatial reasoning tasks are heterogeneous across scenes, while these agents apply a uniform tool-use strategy to all scenes rather than selecting tools according to the specific scene and task. To address this, we propose Skill-3D, a framework that learns self-evolving scene-aware skills. Specifically, Skill-3D identifies the task scene and records the agent's tool-use trajectory into a Scene Memory, where successful trajectories from similar scenes are aggregated and distilled into a reusable scene-aware skill, with failed ones attached to the skill as lessons. During training, once a similar scene recurs, the corresponding skill is injected to guide the agent, producing new trajectories whose successes and failures further refine the skill, forming a loop in which the memory and the skill library co-evolve. Experiments show that Skill-3D substantially improves tool utilization in 3D spatial reasoning (from 39% to 78% on VSI-Bench), driving the agent toward correct and sufficient tool use. For instance, it improves Gemini-3-Flash by 67% on MMSI-Bench. Furthermore, we conduct agentic post-training over skill-guided trajectories, which boosts Qwen3-VL-8B by 60% on VSI-Bench.

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bioRxiv (Bioinfo) 2026-06-16

THEOBROMA: an aggregated open database of 1.13 million natural products with per-compound license auditing, three-tier classification, and stereochemistry-aware deduplication

Natural products remain one of the most productive sources of pharmacologically active compounds for drug discovery, yet the current open aggregator landscape attributes licenses at database rather than compound granularity, with consequences that have become tangible as the field grows. A recent relicensing event in one constituent source (the September 2024 transition of the Natural Products Atlas to CC BY-NC 4.0) demonstrates how database-level licensing propagates across an aggregate and motivates the per-compound audit framework presented here. The same peer cohort separately leaves classification provenance and stereoisomer-family relations coarser than either layer warrants. THEOBROMA, accessible at url{https://theobroma.l3s.uni-hannover.de}, integrates 1{,}133{,}004 natural products from 29 open sources under a per-compound license audit that resolves each compound's license tier across all attesting sources under a most-restrictive-wins rule, identifying 900{,}170 compounds (79.4%) under open-use licenses and exposing the per-source attestation chain and resolved tier through a dedicated audit endpoint and a query-time license filter. A three-tier classification stratifies 89.3% coverage into 35.1% curated, 43.9% high-confidence inferred, and 10.3% exploratory tiers, with 486{,}215 stereoisomer families preserved by full 27-character InChIKey deduplication and exposed via a dedicated texttt{/api/stereoisomers/} endpoint and a radial-family display. Per-compound license provenance is the primary differentiator. Classification stratification and stereoisomer-family exposure add finer-grained access to two related axes, supporting license-compatible virtual screening and isomer-specific bioactivity analysis at corpus scale. As an evolving open resource, THEOBROMA pairs continuous pipeline maintenance with interactive geographic, taxonomic, and chemical-space exploration.