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01.
arXiv (CS.CV) 2026-06-17

Blended Chart Surfaces: A Seamless Explicit Representation for Smooth Surface Fitting

A surface representation suitable for geometry processing should be compact and explicit, provide global smoothness guarantees, support a wide range of surface topologies, and offer reliable access to differential quantities such as normals and surface energies, while remaining compatible with modern differentiable optimization. Existing neural representations typically sacrifice one or more of these properties: implicit fields typically require iso-surfacing for downstream use, while explicit neural maps are constrained by canonical-domain parametrizations or exhibit seam artifacts between local charts. We introduce Blended Chart Surfaces, a compact, network-free, explicit representation that is smooth by construction and anchored to user-provided topology. Given a coarse proxy mesh encoding the intended surface topology and approximate geometry, Blended Chart Surfaces jointly optimize for a polynomial map at each proxy vertex using an off-the-shelf optimizer to fit to an implicit target shape, avoiding the need for an input parametrization. Neighboring maps are fused using a smooth 'one-ring coordinate' blending scheme, decoupling topology and coarse geometry (carried by the proxy) from geometric details (carried by the local patches). The surface is globally smooth, fully differentiable, and enables stable evaluation of derivatives, making differential quantities and surface energies directly accessible. Additionally, our construction is equivariant to rigid motions and scaling of the proxy mesh. We evaluate Blended Chart Surfaces on various topologies and geometric complexity, and compare against explicit alternatives including interpolating-function baselines and mesh-displacement MLPs. Across these, Blended Chart Surfaces achieve a favorable trade-off among compactness, simplicity, access to differential quantities, and expressivity while remaining smooth across patch boundaries.

02.
arXiv (quant-ph) 2026-06-16

Orbital-optimized spin-adapted multistate contracted VQE for excited states and properties on quantum hardware

arXiv:2606.15489v1 Announce Type: new Abstract: We introduce the orbital-optimized multistate contracted variational quantum eigensolver (oo-MC-VQE) method with spin-adapted operators for the computation of ground and excited states, as well as state-specific and transition properties. The use of spin-adapted operators ensures that the spin symmetry of the reference states is conserved throughout the VQE optimization. In multistate variational approaches, achieving a balanced description of an increasing number of electronic states places growing demands on the expressibility of the underlying ansatz, thereby introducing a fundamental trade-off between accuracy and circuit complexity. We consider the effects of this trade-off explicitly and find that the number of circuit parameters required to obtain accurate results is reported to scale approximately linearly in the number of states. We further present an explicit quantum-circuit implementation of the oo-MC-VQE method and demonstrate its integration with quantum error mitigation techniques. Finally, we execute the method on real quantum devices to compute absorption spectra for two benchmark molecular systems.

03.
arXiv (CS.AI) 2026-06-18

A Taxonomy of Mental Health and Technology Needs for Alzheimer's and Dementia Caregivers

arXiv:2606.19247v1 Announce Type: cross Abstract: Family members caring for individuals with Alzheimer's disease and related dementias (AD/ADRD) provide the foundation of long-term care worldwide. In 2023, more than 11 million U.S. family and friends contributed 18 billion hours of unpaid care, often at the cost of their own physical and mental health. These informal caregivers – also referred as the "invisible second patients" – experience elevated rates of mental health problems. Yet research commonly reduces their complex psychosocial experiences to a single construct of caregiver burden, obscuring which specific needs are unmet or effectively supported. At the same time, digital and AI-enabled technologies are rapidly expanding, from smartphone apps and videoconferencing to sensor platforms and AI chatbots. However, the absence of shared frameworks across medicine, psychology, and technology research limits cumulative progress. This study introduces a Caregiver Mental Health and Technology Taxonomy that systematically links AD/ADRD caregiver needs with corresponding classes of technology-based interventions. Drawing from an interdisciplinary literature review and two qualitative studies with caregivers, the taxonomy identifies mismatches between caregiver priorities and existing technological support, highlights under-served domains such as relational strain and compassion fatigue, and proposes design directions for adaptive, responsive systems. The framework offers a shared vocabulary to guide clinicians, researchers, and technology designers in developing more person-centered and clinically grounded innovation in dementia care.

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

LivePI: More Realistic Benchmarking of Agents Against Indirect Prompt Injection

arXiv:2605.17986v3 Announce Type: replace-cross Abstract: AI agents such as OpenClaw are increasingly deployed in local workflows with access to external tools. This creates indirect prompt-injection (IPI) risk: an agent may execute harmful instructions embedded in untrusted inputs such as email, downloaded files, webpages, repositories, or group-chat messages. Existing evaluations are often small, purely simulated, or focused on a narrow set of channels. We introduce LivePI (Live Prompt Injection), a structured benchmark for IPI risk in a production-like but test-controlled environment. LivePI covers seven input surfaces, twelve attack/rendering families, and five malicious goals, including protected-information exfiltration, unauthorized security-control changes, unsafe code retrieval or execution, inbox-summary exfiltration, and cryptocurrency transfer. We run LivePI on a real virtual machine with live but test-controlled email, chat, web, local-file, repository, and wallet interfaces. Across GPT-5.3-Codex, Claude Opus 4.6, Gemini 3.1 Pro, Kimi K2.5, and GLM-5, total attack success rates range from 10.7% to 29.6%. Group-chat injection is uniformly successful across the evaluated backbones in our deployment, and repository-link attacks produce high-severity failures despite a small denominator. We also evaluate a two-layer defense consisting of prompt-level filtering and pre-execution tool-call authorization. In the GPT-5.3-Codex setting, the defense intercepts all tested malicious-goal completions in LivePI before execution while preserving benign utility on PinchBench-derived workloads.

05.
arXiv (CS.LG) 2026-06-17

CoCoEmo: Composable and Controllable Human-Like Emotional TTS via Activation Steering

arXiv:2602.03420v2 Announce Type: replace-cross Abstract: Emotional expression in human speech is nuanced and compositional, often involving multiple, sometimes conflicting, affective cues that may diverge from linguistic content. In contrast, most expressive text-to-speech systems enforce a single utterance-level emotion, collapsing affective diversity and suppressing mixed or text-emotion-misaligned expression. While activation steering via latent direction vectors offers a promising solution, it remains unclear whether emotion representations are linearly steerable in TTS, where steering should be applied within hybrid TTS architectures, and how such complex emotion behaviors should be evaluated. This paper presents the first systematic analysis of activation steering for emotional control in hybrid TTS models, introducing a quantitative, controllable steering framework, and multi-rater evaluation protocols that enable composable mixed-emotion synthesis and reliable text-emotion mismatch synthesis. Our results demonstrate, for the first time, that emotional prosody and expressive variability are primarily synthesized by the TTS language module instead of the flow-matching module, and also provide a lightweight steering approach for generating natural, human-like emotional speech.

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

KEPLA: A Knowledge-Enhanced Deep Learning Framework for Accurate Protein-Ligand Binding Affinity Prediction

arXiv:2506.13196v5 Announce Type: replace Abstract: Accurate prediction of protein-ligand binding affinity is critical for drug discovery. While recent deep learning approaches have demonstrated promising results, they often rely solely on structural features of proteins and ligands, overlooking their valuable biochemical knowledge associated with binding affinity. To address this limitation, we propose KEPLA, a novel deep learning framework that explicitly integrates prior knowledge from Gene Ontology and ligand properties to enhance prediction performance. KEPLA takes protein sequences and ligand molecular graphs as input and optimizes two complementary objectives: (1) aligning global representations with knowledge graph relations to capture domain-specific biochemical insights, and (2) leveraging cross attention between local representations to construct fine-grained joint embeddings for prediction. Experiments on two benchmark datasets across both in-domain and cross-domain scenarios demonstrate that KEPLA consistently outperforms state-of-the-art baselines. Furthermore, interpretability analyses based on knowledge graph relations and cross attention maps provide valuable insights into the underlying predictive mechanisms.

07.
Nature (Science) 2026-06-24

Disparate privacy risks from medical AI

Medical artificial intelligence (AI) models hold the promise to improve global access to high-quality diagnostics1. However, the training data underlying these models often contain sensitive patient information that may be exposed through privacy attacks2–7. Previous research has primarily quantified the success of these attacks in aggregate, across all records in a dataset. Thus, the privacy risk faced by individual patients, who often contribute multiple similar records to a training dataset, is poorly understood. Here we present one of the first patient-level privacy audits of AI models for medical diagnostic applications. We focus on membership inference attacks2–4 (MIAs), which seek to determine whether the data of a given individual were used to train a model. Across a diverse range of medical datasets, we show that MIAs can achieve near-perfect success rates for individual patients, even when the aggregate performance does not substantially deviate from random guessing. We further find that the number of patients with high attack success increases substantially with model capacity, and that underrepresented groups—stratified by disease status, self-reported race, insurance, sex or imaging protocol—face disproportionately high attack success. Together, our findings show that aggregate privacy metrics can severely underestimate individual privacy risk. Whether the disparate risk profiles we observe extend to attacks beyond MIAs remains an open question, motivating the further development of risk assessment and mitigation techniques that cater to all data-contributing patients. AI models for medical diagnostics are vulnerable to membership inference attacks.

08.
Nature (Science) 2026-06-22

C-glycoside synthesis via radical cross-coupling of glycohydrazides

Authors:

Carbohydrates are among the most abundant and structurally diverse biomolecules in nature, playing central roles in energy storage, molecular recognition, and cell signaling. Within this domain, C-glycosides1-3, in which the oxygen atom of the glycosidic bond in O-glycosides is replaced by carbon, have emerged as valuable motifs in medicinal chemistry due to their resistance to enzymatic hydrolysis2,4. Of particular importance are C-aryl glycosides, exemplified by the SGLT2 inhibitors dapagliflozin, canagliflozin, and empagliflozin, which are frontline therapies for type 2 diabetes5-7. However, scalable syntheses of C-aryl glycosides have traditionally relied on protected sugar derivatives, lengthy sequences, or conventional cross-couplings that often suffer from poor selectivity, limited scope, and extensive protecting-group manipulation6. Herein, we report a practical approach to C-aryl glycosides using glycosyl sulfonyl hydrazides as redox-neutral radical precursors for cross-coupling. Prepared directly from unprotected native sugars, these reagents generate glycosyl radicals under mild conditions and enable efficient access to diverse C-aryl glycosides, including all approved SGLT2 inhibitors, natural products such as salmochelins and neopetrosins, and medicinally relevant probes. Beyond anomeric functionalization, this platform enables C–C bond formation at multiple positions on carbohydrate scaffolds and supports stereoretentive radical coupling that can override inherent stereochemical biases, expanding practical access to carbohydrate-derived therapeutics and chemical tools.

09.
arXiv (CS.CV) 2026-06-17

Pulling The REINS: Training-Free Safety Alignment of Video Diffusion Models via Representation Steering

Open-weight video diffusion models can generate photorealistic unsafe content, from violence to misinformation, yet existing defenses either require expensive safety fine-tuning that degrades general capability, or apply external filters that are trivially bypassed by adversarial prompts. We present REINS (REpresentation-space INference-time Safety steering), a training-free method that aligns video diffusion models at inference time by steering their internal representations toward safe generation. Our key finding is that safety-relevant structure is linearly encoded in the hidden-state activations of video diffusion transformers, and a single direction, discovered via Supervised PCA on binary safety labels, suffices to separate safe from unsafe generation trajectories. At inference, adding this direction to hidden states at an intermediate transformer layer redirects generation from harmful content to semantically related safe alternatives, with no weight updates, no concept enumeration, and negligible computational overhead. Through mechanistic analysis, we reveal that while safety information accumulates monotonically with transformer depth, steering effectiveness peaks at intermediate layers (~50% depth), exposing a fundamental tradeoff between information availability and downstream propagation capacity. We evaluate REINS across 9 video diffusion models, multiple parameter scales (1.3B-5B), and both text-to-video and image-to-video generation, to our knowledge, the broadest safety evaluation suite in the video generation literature.

10.
arXiv (CS.AI) 2026-06-18

Domain-Shift Aware Neural Networks for Unbalance Characterization in Rotating Systems

arXiv:2606.18882v1 Announce Type: cross Abstract: This work investigates the application of a domain-shift aware neural network for regression tasks aimed at estimating unbalance masses in rotating shafts under varying operating conditions. Experimental data were collected from a test rig in which a primary shaft, equipped with a flange carrying unbalanced masses, was driven at different rotational speeds, while a secondary shaft could be optionally activated to introduce domain discrepancy. The unbalance masses were positioned at a fixed radial distance, and the dynamic response of the system was recorded using triaxial accelerometers. The inverse problem of mass estimation is formulated within a domain adaptation framework, where the network is trained with a maximum mean discrepancy strategy to align feature representations across source and target distributions. The results demonstrate the effectiveness of explicitly addressing domain shift in improving prediction accuracy, especially when the system's physical behavior and sources of domain discrepancy are not fully known and fall outside the training conditions. These findings highlight the potential of domain-shift aware models for regression tasks in Structural Health Monitoring.

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

S1-DeepResearch: Beyond Search, Toward Real-World Long-Horizon Research Agents

Deep research agents aim to solve complex knowledge-intensive tasks through long-horizon planning, evidence gathering, reasoning, and report generation. While recent progress in search agents has demonstrated strong capabilities in information retrieval and answer verification, most existing training datasets remain search-centric, focusing primarily on closed-ended question answering and information localization. As a result, they mainly train information-seeking behavior while providing limited coverage of key deep research capabilities, including evidence integration, knowledge synthesis, planning, file understanding, and structured report generation. In this work, we propose a unified trajectory construction paradigm for deep research agents that combines closed-ended QA and open-ended exploration. The proposed framework consists of graph-grounded task formulation, agentic trajectory rollout, and multi-dimensional trajectory verification, enabling scalable synthesis of high-quality agentic trajectories spanning long-chain complex reasoning, deep research instruction following, report writing, file understanding and generation, and skills usage. Compared with existing search-oriented datasets, our synthesized trajectories place greater emphasis on knowledge synthesis, complex reasoning, and planning. S1-DeepResearch-32B achieves state-of-the-art performance among open-source models of comparable scale across 20 benchmarks spanning five capability dimensions, including complex reasoning, instruction following, report generation, file understanding, and skills usage. On several challenging deep research benchmarks, it approaches the performance of leading proprietary frontier models. These results highlight the importance of jointly modeling information acquisition, knowledge synthesis, and planning-oriented agent behaviors for building effective deep research agents.

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

Visual-OPSD: Cross-Modal On-Policy Self-Distillation for Efficient Unified Multimodal Reasoning

Unified multimodal models (UMMs) interleave generated ''visual thoughts'' (VTs) with text reasoning to improve spatial tasks. This incurs roughly an order-of-magnitude inference cost from multi-step diffusion. We find this cost yields limited direct benefit. On ThinkMorph, removing or noising VTs barely changes accuracy across nine benchmarks. Once rendered, attention concentrates on the VT regardless of content. Yet a KL diagnostic shows that conditioning on a privileged VT trace shifts the model's completion distribution. This suggests the generation pathway encodes useful reasoning beyond the rendered pixels. Motivated by this gap, we propose Visual On-Policy Self-Distillation(Visual-OPSD). Teacher and student share identical weights but differ in context: the teacher sees privileged VTs while the student sees only the question. Token-level JSD distillation on on-policy student trajectories transfers the teacher's reasoning to a text-only student. Across nine benchmarks, Visual-OPSD improves over its generative teacher by $+3.40$pp with $14.3\times$ speedup (10.0s vs. 142.8s per sample) and outperforms same-scale VLMs by $+63.83$pp on VSP. A Gaussian-noise control ($+0.40$pp vs. $+10.28$pp for real VTs) and $58.4\%$ closure of the KL gap confirm that gains come from the semantic content of the generation pathway.

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

Querying Counterfactuals on Tissue Graphs with Supervised Disentanglement

arXiv:2606.08493v2 Announce Type: replace-cross Abstract: Tissue graph counterfactuals ask how a cell's expression would change under altered spatial neighbor contexts. Such queries are central to predicting cell behavior in tissues, but lack a unified definition, with existing methods targeting specific intervention types or treating cells as i.i.d. In this work, we first formalize tissue graph counterfactuals as a class of spatial interventions that either rewire connections between cells (edge perturbation) or modify the expression of their neighbors (node perturbation). We then introduce Cellina (https://cellina.readthedocs.io) - a framework that uses supervised disentanglement to decompose a cell's intrinsic state from its spatial context, using the latter as a conditioning input for counterfactual predictions. Across benchmarks spanning over 2.5 million spatially-resolved cells in colorectal cancer and mouse brain, Cellina outperforms spatially-informed and non-spatial competitors in in-silico graph perturbations, disentanglement, and scalability. Additionally, we show that Cellina reveals biologically distinct cancer subdomains in an unsupervised manner and enables targeted neighbor perturbation simulations.

14.
medRxiv (Medicine) 2026-06-12

Effect of tenofovir on the outcomes of COVID-19 in persons with chronic hepatitis B: a nationwide cohort study in Sweden.

Background: Patients with chronic hepatitis B (CHB) may have an increased risk of severe COVID-19. Tenofovir has been hypothesized to confer protection against severe disease, but evidence is inconclusive. We evaluated the risk of severe COVID-19 among CHB patients treated with tenofovir compared with other nucleos(t)ide analogues (NAs). Methods and findings: In this nationwide, registry-based cohort study, we included all adults with CHB and laboratory-confirmed COVID-19 in Sweden between February 2020 and July 2022. Data from national health and socioeconomic registers were linked using unique personal identification numbers (PINs). Patients with HIV, hepatitis C, or hepatitis D coinfection were excluded. Exposure was defined as tenofovir versus other NA therapy. The primary outcome was severe COVID-19, defined as hospitalization >2 days or death within 30 days of diagnosis. Logistic regression was used to estimate adjusted odds ratios (aOR) with 95% confidence intervals (CI), controlling for age, sex, comorbidities, vaccination, socioeconomic status, and region of birth. Among 5,877 CHB patients with COVID-19, 672 were receiving NA therapy (437 tenofovir, 235 other NAs). Severe COVID-19 occurred in 8.0% of tenofovir-treated patients and 14.5% of those receiving other NAs (unadjusted OR 0.52; 95% CI, 0.31-0.85). After adjustment, the association was attenuated and no longer significant (aOR 0.72; 95% CI, 0.39-1.31). Older age, comorbidities, and unvaccinated status were strongly associated with severe disease. Conclusions: The apparent protective effect of tenofovir against severe COVID-19 in unadjusted analyses was largely explained by confounding factors. The risk of severe disease was primarily driven by age, comorbidities, and vaccination status. Prevention of severe COVID-19 in patients with CHB should instead focus on vaccination and management of comorbidities.

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

MVAD: A Benchmark Dataset for Multimodal AI-Generated Video-Audio Detection

The rapid advancement of AI-generated multimodal video-audio content has raised significant concerns regarding information security and content authenticity. Existing synthetic video datasets predominantly focus on the visual modality alone, while the few incorporating audio are largely confined to facial deepfakes–a limitation that fails to address the expanding landscape of general multimodal AI-generated content and substantially impedes the development of trustworthy detection systems. To bridge this critical gap, we introduce the Multimodal Video-Audio Dataset (MVAD), the first comprehensive dataset specifically designed for detecting AI-generated multimodal video-audio content. Our dataset exhibits three key characteristics: (1) genuine multimodality with samples generated according to three realistic video-audio forgery patterns; (2) high perceptual quality achieved through diverse state-of-the-art generative models; and (3) comprehensive diversity spanning realistic and anime visual styles, four content categories (humans, animals, objects, and scenes), and four video-audio multimodal data types. Our dataset will be available at https://github.com/HuMengXue0104/MVAD.

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

GauS: Differentiable Scheduling Optimization via Gaussian Reparameterization

arXiv:2602.20427v2 Announce Type: replace Abstract: Efficient operator scheduling is a fundamental challenge in software compilation and hardware synthesis. While recent differentiable approaches have sought to replace traditional ones like exact solvers or heuristics with gradient-based search, they typically rely on categorical distributions that fail to capture the ordinal nature of time and suffer from a parameter space that scales poorly. In this paper, we propose a novel differentiable framework, GauS, that models operator scheduling as a stochastic relaxation using Gaussian distributions, which fully utilize modern parallel computing devices like GPUs. By representing schedules as continuous Gaussian variables, we successfully capture the ordinal nature of time and reduce the optimization space by orders of magnitude. Our method is highly flexible to represent various objectives and constraints, which provides the first differentiable formulation for the complex pipelined scheduling problem. We evaluate our method on a range of benchmarks, demonstrating that Gaus achieves Pareto-optimal results.

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

A Penalty Approach for Differentiation Through Black-Box Quadratic Programming Solvers

arXiv:2602.14154v3 Announce Type: replace Abstract: Differentiating through the solution of a quadratic program (QP) is a central problem in differentiable optimization. Most existing approaches differentiate through the Karush–Kuhn–Tucker (KKT) system, but their computational cost and numerical robustness can degrade at scale. To address these limitations, we propose dXPP, a penalty-based differentiation framework that decouples QP solving from differentiation. In the solving step (forward pass), dXPP is solver-agnostic and can leverage any black-box QP solver. In the differentiation step (backward pass), we map the solution to a smooth approximate penalty problem and implicitly differentiate through it, requiring only the solution of a much smaller linear system in the primal variables. This approach bypasses the difficulties inherent in explicit KKT differentiation and significantly improves computational efficiency and robustness. We evaluate dXPP on various tasks, including randomly generated QPs, large-scale sparse projection problems, and a real-world multi-period portfolio optimization task. Empirical results demonstrate that dXPP is competitive with KKT-based differentiation methods and achieves substantial speedups on large-scale problems. Our implementation is open source and available at https://github.com/mmmmmmlinghu/dXPP.

18.
PLOS Computational Biology 2026-06-15

Fung-AI: An AI/ML-driven pipeline for antifungal peptide discovery

by Daniel S. Berman, Libby M. Lewis, Tom D. Curtis, Olivia N. Tiburzi, Daniel F. Q. Smith, Arturo Casadevall, Laura J. Dunphy Emerging fungal pathogens represent a concerning threat to both global health and food security. In this study, we aimed to address our rising vulnerability to fungal pathogens through the development of the Fung-AI pipeline: an AI/ML-driven approach for antifungal discovery. A generative adversarial network (GAN) was trained to generate novel candidate antifungal peptide sequences. Next, in silico antifungal and hemolytic classifiers were built to further prioritize AI-generated peptides for experimental validation. From a pool of ~10,000 candidates, thirteen peptides were selected for testing over two-stages of experimentation. Five peptides were found to display mild antifungal activity against the wheat pathogen, Fusarium graminearum, with minimal inhibitory concentrations (MICs) ranging from 250 µg/mL to 500 µg/mL. Four of the five peptides also showed activity against the human pathogen, Candida albicans (MIC: 500 µg/mL). Two of our AI-generated antifungal peptides additionally demonstrated low cytotoxicity in HepG2 human liver carcinoma cells (LC50 > 704.2 µg/mL) indicating that they may be useful as scaffolds for future optimization for therapeutic applications. None of our peptides were found to considerably inhibit the emerging pathogen C. auris, suggesting the need for pathogen-specific down-selection of candidate peptides. Overall, we present a proof-of-principle, generative-AI-based approach for the rapid design of de novo antifungal peptides.

19.
arXiv (CS.CL) 2026-06-18

Continual Adaptation for Pacific Indigenous Speech Recognition

Speech foundation models struggle with low-resource Pacific Indigenous languages because of severe data scarcity. Furthermore, full fine-tuning risks catastrophic forgetting. To address this gap, we present an empirical study adapting models to real-world Pacific datasets. We investigate the impact of data volume, adaptation strategies, and representational drift on speech foundation models for various Pacific languages. Additionally, we analyze a continual learning framework for sequential language acquisition. Empirical results across three distinct Pacific Indigenous languages demonstrate that adapting to these linguistically distant languages induces severe internal representational drift. Consequently, these models face a strict plasticity and stability dilemma. While LoRA adapts well initially, it suffers from catastrophic forgetting during sequential learning. Ultimately, this study highlights the urgent need for robust adaptation strategies tailored to underrepresented languages.

20.
bioRxiv (Bioinfo) 2026-06-13

ADMETron: An AI-driven SaaS platform for comprehensive ADMET prediction and compound prioritisation

ONTOSIGHT(R) ADMETron is an AI-driven platform designed for rapid prediction and visualization of Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties to support modern drug discovery. The platform integrates an interactive web interface with a scalable predictive engine, enabling high-throughput virtual screening and batch analysis of chemical compounds. Its core architecture combines recurrent neural network (RNN)-derived molecular embeddings from SMILES representations with physicochemical descriptors, which are subsequently modeled using gradient boosting machines (GBMs). This framework provides predictions across 34 ADMET endpoints, including physicochemical properties, absorption, CYP450 interactions, hERG liability, and mutagenicity. The predictive performance of ADMETron was evaluated using benchmark datasets from the Therapeutics Data Commons (TDC), demonstrating strong performance and generalizability across both classification and regression tasks. Beyond predictive modeling, the platform introduces an interactive radar graph-based structure-activity relationship (SAR) visualization framework that enables real-time comparison of multiple compounds and reference drugs across selected ADMET parameters. This feature facilitates intuitive interpretation of multidimensional molecular profiles and supports lead optimization and compound prioritization. Comparative assessment against widely used online ADMET tools further demonstrated broad endpoint coverage spanning pharmacokinetic, physicochemical, toxicity, and medicinal chemistry properties within a unified environment. Together, these capabilities establish ADMETron as a comprehensive platform for ADMET assessment and data-driven decision-making in drug discovery. (https://admetron.partex.ai/).

21.
arXiv (CS.LG) 2026-06-15

Direct Fisher Score Estimation for Likelihood Maximization

arXiv:2506.06542v2 Announce Type: replace-cross Abstract: We study the problem of likelihood maximization when the likelihood function is intractable but model simulations are readily available. We propose a sequential, gradient-based optimization method that directly models the Fisher score based on a local score matching technique which uses simulations from a localized region around each parameter iterate. By employing a linear parameterization to the surrogate score model, our technique admits a closed-form, least-squares solution. This approach yields a fast, flexible, and efficient approximation to the Fisher score, effectively smoothing the likelihood objective and mitigating the challenges posed by complex likelihood landscapes. We provide theoretical guarantees for our score estimator, including bounds on the bias introduced by the smoothing. Empirical results on a range of synthetic and real-world problems demonstrate the superior performance of our method compared to existing benchmarks.

22.
arXiv (CS.AI) 2026-06-15

Actionable Interpretability Must Be Defined in Terms of Symmetries

arXiv:2601.12913v4 Announce Type: replace Abstract: This paper argues that interpretability research in Artificial Intelligence (AI) is fundamentally ill-posed as existing definitions of interpretability fail to describe how interpretability can be formally tested or designed for. We posit that actionable definitions of interpretability must be formulated in terms of *symmetries* that inform model design and lead to testable conditions. Under a probabilistic view, we hypothesise that four symmetries (inference equivariance, information invariance, concept-closure invariance, and structural invariance) suffice to (i) formalise interpretable models as a subclass of probabilistic models, (ii) yield a unified formulation of interpretable inference (e.g., alignment, interventions, and counterfactuals) as a form of Bayesian inversion, and (iii) provide a formal framework to verify compliance with safety standards and regulations.

23.
medRxiv (Medicine) 2026-06-15

Validating Field-Feasible Measures of Recent Khat Use: A Diagnostic Accuracy Study Comparing Amphetamine Immunoassay and Assisted Self-Report Against HPLC in an Ethiopian Male Cohort

Background: Khat (Catha edulis) is a widely consumed natural amphetamine-analog used across East Africa and the Arabian Peninsula. Accurate field-feasible measurement of recent khat use is a prerequisite for large-scale epidemiological research; yet no validated alternatives to laboratory reference methods have been identified in the scientific literature. This nested validation study evaluated the diagnostic accuracy of two point-of-care measures, a commercial amphetamine immunoassay and a Timeline Followback (TLFB) Assisted Self-Report (ASR), against high-performance liquid chromatography (HPLC) quantification of urinary norephedrine (NE), while additionally assessing agreement between the two field measures. Methods: A prospective, random sub-sample of 119 male participants aged 18-40 years from the Gilgel Gibe Field Research Center (GGFRC) longitudinal cohort, Ethiopia (validation timepoint T2, 2015), was used. Three index-reference comparisons were conducted: (1) amphetamine immunoassay (nal von minden, Drug-Screen AMP test, 300 ng/mL cutoff) vs. HPLC; (2) binary ASR (past-week use) vs. HPLC; and (3) binary ASR vs. immunoassay. Sensitivity (positive percent agreement, PPA), specificity (negative percent agreement, NPA), positive predictive value (PPV), negative predictive value (NPV), overall accuracy (overall percent agreement, OPA), and Cohen's kappa were calculated with 95% confidence intervals. Pre-specified secondary analyses applied three pharmacokinetically-informed recall windows (0-2, 3-5, and 6-7 days prior to interview) to ASR. Results: Against HPLC (77 positive, 42 negative), the immunoassay showed perfect specificity (1.0 [0.916-1.0]) and PPV (1.0 [0.91-1.0]) but low sensitivity (0.52 [0.40-0.64]), NPV (0.53 [0.42-0.65]), overall accuracy (0.69 [0.60-0.77]), and weak kappa (0.43 [0.34-0.52]). Binary ASR showed high sensitivity (0.96 [0.89-0.99]), specificity of 0.60 [0.433-0.74], PPV (0.81 [0.72-0.89]), NPV (0.89 [0.72-0.98]), with overall accuracy 0.83 [0.75-0.89] and moderate kappa (0.60 [0.51,0.69]). Restricting ASR to use within 0-2 days improved specificity to 0.69 [0.52-0.84], PPV to 0.86 [0.77-0.93], overall accuracy to 0.87 [0.79-0.93], and kappa to 0.69 [0.61-0.78] (moderate), while sensitivity (0.96 [0.89-0.99]) and NPV (0.89 [0.72-0.98]) remained stable. Against the immunoassay, ASR achieved high PPA of (1.0 [0.91-1.0]), NPA of 0.35 [0.25-0.47], OPA of 0.57 [0.48-0.66], and minimal kappa (0.27 [0.19-0.35]). Conclusions: Time-stratified ASR (0-2 days) is a valid, scalable alternative to biological testing for recent khat use in resource-limited settings. The immunoassay's 300 ng/mL cutoff functions as a marker of heavy or recent high-dose khat use rather than any-use detection. Its perfect specificity and PPV make it valuable as a confirmatory test for substantial exposure, while its lower sensitivity reflects calibration to amphetamine rather than to khat-derived cathinone metabolite. Keywords: khat; Catha edulis; diagnostic accuracy; STARD; self-report; immunoassay; HPLC; Ethiopia; substance use measurement

24.
arXiv (CS.LG) 2026-06-17

Multi-Source Cybersecurity Logs: An ATT&CK-Labeled Dataset and SLM Evaluation

arXiv:2606.18190v1 Announce Type: cross Abstract: Multi-stage cyberattacks span system, network, and browser logs. Detecting them requires correlating events across all three sources. Machine learning methods can learn these cross-source patterns, but they need labeled multi-source data. Existing public datasets fall short. Network-only datasets such as CICIDS and UNSW-NB15 miss host and browser activity. Host-focused datasets such as LMDG and CICAPT-IIoT lack browser telemetry. ATLAS includes all three sources but labels events only as malicious or benign, without MITRE Adversarial Tactics, Techniques, and Common Knowledge (ATT&CK) technique granularity. No public dataset combines all three sources with per-entry ATT&CK technique labels. We close the gap by building a multi-source log dataset of 870 sessions (70 attack, 800 benign) and approximately 2.3 million events. We captured system, network, and browser activity simultaneously on Windows endpoints. We labeled malicious events with ATT&CK technique IDs, covering 12 tactics and 53 techniques. We generated all attack data using real tools, including Remote Access Trojan (RAT), Command and Control (C2) tunnels, and cloud exfiltration. To demonstrate learnability, we fine-tuned three Small Language Models (SLMs) (Qwen2.5-1.5B, Llama-3.2-3B, Phi-4-Mini) using Low-Rank Adaptation (LoRA). We compared each against its base variant across ten metrics on two tasks: chunk classification and ATT&CK technique identification. Fine-tuning improved every model on every metric. Chunk classification accuracy rose from approximately 8% in the base variants to between 90% and 97% after fine-tuning. Technique identification remained challenging, with the best exact-match accuracy at 42%, although high partial-match scores show the models captured most of the underlying reasoning.

25.
arXiv (quant-ph) 2026-06-24

Quantum turbulence in the many-body regime

arXiv:2606.23822v1 Announce Type: cross Abstract: We discuss phenomenology associated with turbulent hydrodynamics in quantum fluids from a condensed-matter perspective. We begin with weakly-interacting superfluids, often modeled by a mean-field theory governed by the Gross-Pitaevskii equation. Considering the effect of quantum fluctuations beyond the mean-field approximation, we propose a study of many-body quantum effects in turbulent hydrodynamics, especially near zero temperature. We motivate examples of quantum many-body systems where such effects may be uncovered. These include bosons confined in a periodic potential in low spatial dimensions (one and two), and the associated quantum critical point of the superfluid-insulator transition, realized in present-day ultracold-atom and quantum computing platforms. We conclude by listing a set of (open) questions that may be answered using modern quantum many-body techniques. This article is part of the theme issue 'Frontiers of turbulence and statistical physics'.