Papers

AI systems become more useful when they can adapt to the people using them, but in multi-agent systems, useful context learned by one agent often remains unavailable to others. We present kernel-managed shared memory, a system-level abstraction in which specialized agents write structured, tagged memories while the agent-system kernel, not individual agents, governs retrieval, privacy enforcement, and prompt injection. We implement and evaluate this design on AIOS and compare it against three alternatives across three assistant models (GPT-4o, Llama-3.1:8B, Qwen-2.5:7B) and 1,800 total trials. Against an unmanaged external memory backend (Mem0) using identical underlying storage, kernel-managed retrieval and injection improve personalization scores by 2.4-4.0 points on a 5-point scale (e.g., 1.05 to 4.69 profile usage on GPT-4o), with every comparison significant at p < 10^-18. Against standard retrieval-augmented injection, gains are similarly large and consistent across all three models. Against full, unfiltered context concatenation, a soft ceiling on available context rather than on response quality, kernel-managed injection statistically matches performance on two of three models and shows a small, model-specific deficit on the third, while using substantially shorter prompts: end-to-end latency is 15-61% lower across all three models, with corresponding reductions in per-call token usage and inference cost. These results indicate that centralizing memory management in the agent-system kernel, rather than leaving retrieval and privacy enforcement to individual agents, delivers most of the personalization benefit of unconstrained context at a fraction of its cost.

Large language models remain fragile against malicious fine-tuning, motivating training-time defenses against harmful persona drift. Preventative Steering injects undesirable-trait persona vectors during fine-tuning and removes them at evaluation time, yet the mechanism behind its lasting protection remains unclear. Analyzing its temporal optimization dynamics, we find that the defense emerges from an early compensatory adaptation phase followed by a steady-state phase where the corrective signal decays; in parameter space, attention output projections emerge as the dominant residual-write route for defensive updates. Through Intervention Delta Preservation (IDP) and IDP Continuation experiments, we further show that preserving or reinjecting the weight offset fails to maintain protection, indicating that preventative steering relies on active adaptation rather than a static defense. Motivated by this finding, we propose Progressive Intensity Scheduling (PIS), which starts with a moderate injection strength and increases it after static-strength alignment begins to decay. Across the evaluated Qwen2.5 and Gemma-3 models, PIS improves safety robustness over static-strength steering while reducing harmful trait expression.

How many past requests are needed to decide which qubits should share entanglement? We show that the answer depends on the allocation choices created by the queries: a larger memory can require no more data. The memory stores a classical bit and answers requests through a fixed detector that preserves coherence within each measured sector. For independent commuting $X$- and $Z$-type Pauli queries, we characterize the full attainable prediction-contrast region and construct encodings that preserve the bit at every nonzero vertex. With sharp reports, a $d$-qubit path and groups of at most $k$ qubits have minimax excess error after $m$ requests proportional to $k^{-1}\min\{1,\sqrt{d\log(k+1)/m}\}$, uniformly for $2\leq k<d$. Connected biclique regions can grow without increasing sample demand when depth, region count and connections per region stay bounded. Preparation noise introduces a separate calibration requirement. We derive an exact tradeoff with extra fresh detector calls and transfer the learning law to structured transaction co-location. Population-risk experiments test the statistical predictions. We also compare encodings on a native 15-qubit device and learned partitions on public purchase baskets. The full chain wins on the device; frequency grouping outperforms basket search in the largest-capacity retail setting.

To address insufficient contextualization, weak generalization, and poor scenario adaptation in tourism meteorological services, we propose SmartWeatherAgent–a unified three-stage architecture integrating intent recognition, hazard prediction, and reasoning-enhanced generation. The system fuses rule-based methods with large language models to parse queries at multiple granularities and employs a LightGBM model enriched with highland-specific features (e.g., wind speed abruptness rate), achieving an F1-Macro score of 0.605 with 1.60 ms latency on high-wind, precipitation, and low-temperature events. A 12-round micro-step prompt self-optimization loop boosts the composite warning quality score S_final from 4.2 (B01) to 8.9 (B12, +112%). Key improvements include a sharp rise in B08 from data source citation (6.5 -> 8.5), sustained high performance in B10 via physical mechanism explanation, and a peak scientific rigor score of 9.2 in B12 through explicit uncertainty statements. The system autonomously generates structured warnings that integrate causal mechanisms, spatiotemporal evolution, quantitative evidence, regulatory references, and confidence statements–enhancing professional depth, logical rigor, and scientific soundness, and advancing meteorological services toward proactive perception, explainable decision-making, and intelligent agency.

Existing knowledge-base-assisted semantic communication schemes commonly adopt either single knowledge-base quantization (SKBQ) or multi-knowledge-base residual quantization (MKBQ). SKBQ incurs limited storage overhead but has restricted quantization capacity, whereas MKBQ supports progressive refinement by assigning an independent knowledge base (KB) to each stage, causing the KB storage to grow linearly with the transmission depth. To address this problem, we propose storage-scalable knowledge-base reuse quantization (SSKBQ), which reuses a compact set of KBs across multiple residual refinement stages and thereby decouples the number of transmission stages from the number of maintained KBs. A stage-aware residual supervision mechanism is further introduced to regularize intermediate quantized representations and encourage progressive refinement. Experimental results demonstrate that KB reuse provides an effective solution to the storage scalability problem while maintaining competitive progressive reconstruction performance.

Aging clocks quantify biological aging and help characterize individual health status. What protein interactions are important for accurate aging clocks, and are they zeroth-order or higher-order? Addressing these questions requires learning from large molecular datasets distributed across medical centers, where privacy constraints prevent centralized data sharing. Federated learning offers a natural solution but faces four challenges in this setting: limited local sample sizes, sparse and directional inter-center trust, the need to retain discriminative age prediction while supporting interpretation, and model drift and forgetting under heterogeneous cross-center data. We propose TNFL, a trust-network-based federated learning framework that progressively propagates models along directed pairwise trust relations without centralized aggregation. TNFL combines an age-aware mixture-of-experts model with generative replay to preserve previously learned information and reduce forgetting and drift. Experiments across multiple molecular datasets show that TNFL enables effective aging-clock prediction with limited local data, provides interpretable age-dependent prediction patterns, and maintains stable performance across interaction orders. To investigate the biological questions, we analyze TNFL-identified pairwise protein interactions and their higher-order organization through functional and network analyses. The identified interactions repeatedly form coordinated higher-order subnetworks spanning multiple aging-related biological systems, with several proteins recurring across subnetworks. These findings suggest that TNFL captures molecular relationships beyond isolated pairwise associations and reveals coherent higher-order biological organization associated with aging.

Molecule generation has emerged as a powerful computational tool for de novo drug design, enabling the exploration of chemical space beyond the limits of conventional virtual screening. The field has progressed rapidly, driven by advances in molecular representations, generative architectures, and target-aware modeling strategies. However, existing reviews typically address specific model families or application scenarios in isolation, rather than offering an integrated perspective on how these components collectively form a coherent generation workflow. In this review, we present a comprehensive evaluation of molecule generation models for de novo drug design, covering 82 methods across five deep generative frameworks, including recurrent neural network (RNN)- and Transformer-based models, variational autoencoders (VAEs), generative adversarial networks (GANs), flow-based models, and diffusion models. We first summarize widely used benchmarks and molecular representations, and then examine the methodological principles underlying both general and pocket-conditioned generation. A central contribution of this work is a systematic synthesis and comparative analysis of reported performance across commonly used benchmarks and evaluation metrics. We also summarize representative experimentally validated case studies. Looking ahead, we discuss future directions in standardized 3D data, interaction-aware generation, receptor flexibility, and multi-objective molecular design, with the aim of improving the reliability and experimental relevance of molecule generation. All collected benchmark resources, evaluation metrics, and model references are provided in a publicly accessible repository at https://github.com/JacklinGroup/molecule-generation-review.

Large language and sentence-embedding models provide rich semantic representations, but their high dimensionality poses a challenge for near-term quantum machine learning (QML), where quantum circuits can process only a limited number of input features. We investigate a hybrid quantum-classical pipeline that transforms high-dimensional sentence embeddings into compact representations for variational quantum classification. The workflow combines a pretrained sentence-embedding model, dimensionality reduction, angle encoding, a variational quantum circuit (VQC), and a classical decision layer. We systematically compare principal component analysis (PCA), neighborhood components analysis (NCA), and linear discriminant analysis (LDA), covering both unsupervised and supervised dimensionality reduction. Using the TREC question-classification dataset, we study the relationship between representation dimensionality, information retention, qubit count, and classification performance. Preliminary PCA experiments reveal a strong information bottleneck: reducing 768-dimensional embeddings to 3, 4, 5, and 8 dimensions retains about 8.2%, 10.2%, 11.9%, and 16.4% of the variance, with corresponding classification accuracies of 50.3%, 51.2%, 57.9%, and 63.4%. In contrast, supervised reduction is substantially more efficient. LDA reaches 85.3% accuracy and NCA reaches 83.1% using only 5 dimensions, under a leakage-free cross-validation protocol, compared with 85.1% for a full 384-dimensional classical baseline. These results indicate that supervised dimensionality reduction can preserve task-relevant information far more effectively than variance-based compression, making compact representations a promising route toward practical hybrid quantum-classical NLP models.

Generalized zero-shot learning (GZSL) has emerged as an important paradigm for visual recognition systems that must generalize to classes that were not observed during training. Traditional GZSL techniques are limited by their applicability to a relatively small number of such unseen classes, scalability beyond which is challenging due to its well-known misclassification bias towards classes observed during training. In this work, we investigate the GZSL paradigm through the lens of zero-shot handwritten word recognition over extremely large vocabularies. We propose a statistical approach to rectifying this bias, which views any classical GZSL feature learner as a black box mechanism whose intrinsic bias in identifying the training status (seen vs. unseen) of a typical data point we aim to correct, similar to an out of distribution inferential problem. Our method leverages a simple two-stage hierarchical architecture, combining a classical GZSL blackbox in the first stage and an ensemble of lightweight Monte Carlo bias-correctors in the second. Once debiased, the classification of test data is undertaken only restricted to its predicted training status via well-founded statistical methods (eg nearest neighbour, logistic regression and random forests). We achieve relative accuracy improvements of over 20% in the classification of unseen words compared to established techniques. A key outcome is that word recognition over large scale vocabularies is amenable to a much lower dimensional representation (~15 dimensions). Our approach is underpinned by mathematical analysis that captures the essence of the statistical approach to bias correction. Our approach to bias rectification can be combined in a turn-key fashion with any classical GZSL learner as a blackbox, thereby suggesting a wide scope of applicability of this method for a wide variety of GZSL implementations in different domains.

Modeling the Martian nightside thermosphere remains challenging due to sparse in situ sampling and strong coupling among transport, magnetic, and seasonal processes. Purely data-driven models can produce non-physical artifacts, such as density inversions, in poorly sampled altitude regimes. We present a multi-task physics-informed neural network that simultaneously predicts the base-10 logarithmic densities of four neutral species (O, CO$_2$, N$_2$, and Ar) using more than a decade of MAVEN/NGIMS observations (MY 32-38, 2014-2025). A shared backbone learns a common representation of the nightside thermospheric state and branches into species-specific output heads. A weak monotonicity prior is incorporated via automatic differentiation by penalizing positive vertical gradients in logarithmic density. Experiments using an orbit-disjoint train/validation/test split show that physics-informed regularization substantially reduces non-physical inversions while preserving predictive skill and slightly improving it in the best-performing configuration, as measured by RMSE, MAE, and $R^2$. The resulting model provides a computationally efficient surrogate for nightside thermospheric reconstruction with improved vertical consistency.

Robust speech-to-text translation systems should perform reliably across diverse acoustic conditions, yet practical pipelines lack controllable tools for systematic environment exploration. Large speech models remain sensitive to unseen acoustic conditions, as training data rarely cover the full range of real environments.We present NOPEHYPE, a structured training workflow that combines a controllable environment simulator, coverage-optimal environment reduction on Power Spectral Density (PSD) templates, and a small, interpretable hyperparameter search over simulator knobs. We show that simulator-generated noise achieves performance comparable to balanced realnoise training across Whisper and SeamlessM4T models, provide principled environment prototype sets, and identify practical default simulator configurations from a structured 27-run hyperparameter sweep.

Orukeet replaces half of an adapted Parakeet encoder's temporal filters with 12,288 fitted Gabor kernels, freezes these replacements, and trains the remaining parameters on multilingual and multi-accent data. Final adaptation and checkpoint selection use LibriSpeech test-other. Across 20,146 FLEURS recordings in 25 languages, pooled word error rate (WER) falls from Parakeet's 11.01% to Orukeet's 9.85%, a 10.6% relative reduction. Orukeet has lower WER on 23 of the 25 languages. Orukeet outperforms Parakeet on 61 out of 74 tested splits, including LibriSpeech test-clean (1.46% vs. 1.53% WER), test-other (2.86% vs. 3.14%), and FLEURS English (3.82% vs. 4.28%). All comparisons decode the same audio with matched NeMo settings. The fitted kernels are stored as ordinary convolution weights, retaining Parakeet's architecture and inference operators.

LLM agents for sequential decision tasks are often post-trained with trajectory-level outcome labels, but such labels provide little supervision for preserving multiple successful branches from the same decision state. We study this problem as successful strategy coverage: how broadly a model realizes distinct successful strategies under a fixed rollout budget. We present Direct Diversity Optimization (DDO), an offline post-training method that combines Divergence-Tree Collection (DTC) with the Reference-Relative Target-Odds Objective (RTO). DTC constructs state-aligned branch sets rooted at shared decision states, and RTO trains the model to match reference-relative targets over successful alternatives. DDO achieves the strongest task success and successful strategy coverage among the compared post-training methods across BabyAI, BabaIsAI, and WebShop. It also achieves the highest recovery rate after local action replacement and higher task success and coverage than successful-only imitation and decoding-time diversification controls.

Voice-cloning fraud increasingly relies on surgical injection: a genuine conversation in which only one or two sentences are replaced by synthetic speech. Utterance-level deepfake detectors emit a single real/fake label per clip and cannot report where the synthetic speech lies. We formalise this as Temporal Deepfake Localisation in Multi-Speaker Conversations (TDLMC), show that equal error rate and min-DCF are ill-posed once a file contains both classes, and propose temporal metrics for this regime. Our contribution is a training-free five-stage pipeline that wraps a frozen binary detector and adds segment-level output with no retraining, using a two-threshold hysteresis finitestate-machine decoder to turn noisy window scores into coherent intervals. On 180 constructed multi-speaker conversations from ASVspoof 5, the system attains temporal intersection-over-union 0.90, temporal detection rate 0.95, and MS-DCF 0.26 with a strong backbone, and its false-alarm rate on genuine speech is below 6%, falling under 2% on genuine real multi-speaker dialogue (AMI). Under an identical pipeline, a trained localiser improves temporal IoU by only about 0.04, bounding the cost of forgoing supervision. Evaluated across three frozen detectors under one decoder whose constants are selected on a held-out calibration split, and with a controlled analysis attributing the residual false-alarm rate to a backbone domain gap rather than to the decoder, this provides the first zero-shot baseline and a reusable benchmark for TDLMC.

Clinical notes contain personally identifiable information (PII), restricting reuse for research and medical AI, especially when data cannot leave an institution. We developed MedDeID, an on-premises framework combining in-house annotation and synthetic-note generation with model training, inference, pseudonymisation and evaluation. On an independently annotated, adjudicated 300-note Dutch hospital benchmark, a hospital-trained compact transformer detected 98.9% of identifying text while redacting 0.24% of text outside annotated identifiers; a synthetic-only counterpart detected 96.1%. On 100 primary-care notes, the synthetic-trained model achieved higher recall than the hospital-trained model (90.3% versus 87.0%) and greater robustness to identifier-format perturbations. An English instantiation trained without real text detected 99.7% and 98.9% of annotated identifier characters on two external synthetic benchmarks. These results demonstrate transfer of the workflow to another language, but not clinical English performance. MedDeID provides a route to locally governed de-identification using real or synthetic training data.

Large language model agents produce fluent action sequences across a wide range of tasks, yet they fail in characteristic ways once the environment becomes partially observable. Ambiguous feedback pushes them into premature commitments. A single informative observation can collapse their uncertainty onto the wrong hypothesis. Policies drift as the history grows. We trace these symptoms to a common structural cause. An LLM agent, as commonly deployed, is a history-conditioned policy with no explicit belief over hidden state. We propose an architectural fix. The Belief-State Engine (BSE) is an inference module placed outside the LLM. It maintains a Bayesian posterior over the latent states of a given POMDP (Partially Observable Markov Decision Process) model, and at each decision step it exposes only that posterior to the LLM. The raw action-observation log is not shown. We set out a minimal four-axiom specification of what a belief-consistent internal state must satisfy, and prove that the LLM paired with the BSE is a sound Markov policy on the belief MDP induced by the underlying POMDP. It therefore inherits the Bellman optimality guarantees of classical POMDP theory, provided the LLM is never exposed to the raw history. We evaluate the architecture on the Tiger POMDP and a red-team attack-graph task, against six baselines: a reactive LLM, Chain-of-Thought, ReAct, a natural-language belief tracker, QMDP, and POMCP. Across both domains, the BSE-augmented agent improves task return, belief calibration, and decision consistency. Ten targeted ablations isolate the contribution of each architectural choice confirms that the effect is not specific to any one model. Code, environment specifications, prompt templates, and seed logs accompany this paper.

Although the impact resistance of concrete has been studied extensively, a framework linking mesoscale heterogeneity to full-field stress-tensor prediction has been lacking. Data were generated with a full-scale aggregate-resolved LS-DYNA model (projectile diameter 45 mm, mass 2.13 kg, target diameter 500 mm x thickness 200 mm, mesh 10 mm), verified against published penetration experiments (Frew 2006, Hanchak 1992, Forrestal 1996) by configuration similarity. The dataset contains six-component stress-tensor fields on the X-Z mid-plane for 400 cases (4 impact velocities x 100 aggregate seeds). Three contributions are reported. First, case-by-case verification of the terminal penetration state delimited the rest-state validity of penetration depth and anchored reliable observables to rigid-body motion and field-level stress evolution. Second, a field-level graph neural operator surrogate learned the time-varying stress-field evolution and evaluated cross-velocity leave-one-out extrapolation. Third, the full-scale, aggregate-resolved, cross-velocity, per-seed database was established as a reproducible resource. Cases at 100, 135 and 200 m/s still moved at window end (negative velocity, i.e. rebound), and only one 165 m/s case arrested. Penetration depth is therefore not reported as a rest-state scalar except for the single arrested case (69.33 mm); nose-node depth differences were confirmed as numerical artifacts of displacement integration after erosion. The single-step relative L2 error was 0.6977, reported honestly; autoregressive rollout from frame 11 to 39 took about 144 ms, a speedup of about 3.6x10^3 to 4.3x10^3 relative to single-core LS-DYNA, reported as application value. Validation is bounded by configuration similarity and field-level self-consistency; the framework is a simulation-trained decision-support method within the studied parameter space.

Multidimensional item response theory (MIRT) is a statistical test theory that precisely estimates multiple latent skills of learners from the responses in a test. Both compensatory and non-compensatory models have been proposed for MIRT: the former assumes that each skill can complement other skills, whereas the latter assumes they cannot. This non-compensatory assumption is convincing in many tests that measure multiple skills; therefore, applying non-compensatory models to such data is crucial for achieving unbiased and accurate estimation. In contrast to tests, latent skills will change over time in daily learning. To monitor the growth of skills, dynamical extensions of MIRT models have been investigated. However, most of them assumed compensatory models, and a model that can reproduce continuous latent states of skills under the non-compensatory assumption has not been proposed thus far. To enable accurate skill tracing under the non-compensatory assumption, we propose a dynamical extension of non-compensatory MIRT models by combining a linear dynamical system and a non-compensatory model. This results in a complicated posterior of skills, which we approximate with a Gaussian distribution by minimizing the Kullback-Leibler divergence between the approximated posterior and the true posterior. The learning algorithm for the model parameters is derived through Monte Carlo expectation maximization. Simulation studies verify that the proposed method is able to reproduce latent skills accurately, whereas the dynamical compensatory model suffers from significant underestimation errors. Furthermore, experiments on an actual data set demonstrate that our dynamical non-compensatory model can infer practical skill tracing and clarify differences in skill tracing between non-compensatory and compensatory models.

Heart rate is a critical biomarker of health, and remote photoplethysmography (rPPG) enables its contactless estimation from video data for telemedicine applications. Recent advancements in deep learning based rPPG methods achieve state-of-the-art results, outperforming classical signal-processing methods in complex scenarios. However, deep learning methods depend on datasets with precise synchronization between videos and ground truth signals collected via contact sensors, whereas signal-processing-based methods do not. To address this dependence on labeled datasets, which are labor-intensive to collect, we investigate under which circumstances pseudo-labels extracted using unsupervised signal-processing methods can replace contact sensors labels for training deep learning methods. Our systematic evaluations found that for datasets with imperfect synchronization, the pseudo-label approach outperforms supervised training on contact sensors. For datasets with good synchronization, results are mixed: within-dataset evaluation shows no significant difference between training methods, while cross-dataset evaluation favors supervised training. However, removing a single outlier participant significantly improves the pseudo-label approach's cross-dataset performance, highlighting the importance of label quality. These results demonstrate that signal-processing methods can generate valid training signals for deep learning models, reducing dependency on labor-intensive dataset collection while maintaining competitive performance.

Modern TTS systems approach human quality for high-resource languages but degrade when clean speech data is scarce. Modern Greek exemplifies this, lacking the curated corpora behind state-of-the-art synthesis. We propose a data curation recipe that transforms audiobook recordings into TTS-ready data via WhisperX alignment and filtering. Then we fine-tune Parler-TTS (880M), a prompt-based multilingual model whose pre-training encodes phonetic priors transferable to Greek. During development, we find that LLM-generated style prompts introduce speaker drift at inference. Replacing them with deterministic prompts resolves this, and a speaker-specific LoRA stage trained on 3.5 h of single-speaker data anchors identity while updating ~5% of parameters. Our system achieves WER 10.7% (2.9 above the ASR floor), MOS-I 4.00 (vs. 4.36 human speech), and near-human speaker consistency (MOS-C 4.24 vs. 4.30), showing that robust single-speaker Greek TTS is achievable with limited curated data.

Operational anomaly detection in spacecraft telemetry typically requires labeled historical anomalies or extended warm-up periods. These requirements are rarely met in practice. We propose an unsupervised, deployment-ready framework that produces predictions from the second month of operation without any labels, prior fault knowledge, or mission-specific tuning. The approach combines incremental monthly retraining, statistical model selection, and adaptive Extreme Value Theory (EVT) thresholding for false alarm control. On the ESA Anomalies Dataset (ESA-AD), it achieves $F_{0.5}=0.700$ on Mission~1 and $F_{0.5}=0.698$ on Mission~2 under strict chronological evaluation.

We introduce MetroLLM-Bench, a 955-case benchmark for testing language models as the policy layer of a transit kiosk. It covers six real metro systems, ranging from 37 to 414 stations, and eleven categories that include routing, fare calculation, disruptions, accessibility, and adversarial input. In each case, the model must call structured tools and submit a machine-renderable terminal state containing an outcome, a per-ticket fare quote when applicable, and a kiosk action. Fourteen deterministic scoring components form Tier 1; eight semantic-quality components form Tier 2, six of which use a language-model judge. We report Tier 1 and the combined score of both tiers. A stratified 75/25 split reserves 717 cases for training-data generation and 238 for held-out evaluation. We evaluate twenty-six models from six vendors, of which twenty-three are ranked. On the held-out partition, a 4B Qwen 3.5 student trained through parameter-efficient fine-tuning (PEFT) exceeds both GPT-5.6 tiers on Tier 1 (91.3 against 90.6 and 90.0) and matches GPT-5.4 full at maximum reasoning effort (91.4), with a 2.6 GB Q4_K_M footprint. Larger 9B and 27B students provide no further Tier 1 improvement over the 4B student at this training scale. Across the four Qwen sizes, the PEFT gain over the corresponding base model decreases from +7.03 points at 2B (three training seeds) to -0.91 at 27B; every seed shows the same direction at every size. A deterministic rule-based baseline reaches 84.6 on Tier 1, with the remaining language-model advantage concentrated in policy adaptation, compound scenarios, accessibility, and temporal reasoning. Muse Glimmer 30B leads the composite ranking, and serving configuration alone moves the Qwen 3.5-to-3.8 comparison by 2.7 Tier 1 points. The benchmark, harness, reproduction guide, and fine-tuned students are released at https://github.com/continker/metrollm-bench.

Blood-brain barrier (BBB) permeability is a critical determinant in the development of central nervous system therapeutics because it directly influences the ability of drug candidates to reach their target sites within the brain. In this study, an explainable machine learning framework was developed to predict BBB permeability using molecular descriptors generated from the MoleculeNet BBBP dataset with the RDKit cheminformatics toolkit. Fifteen physicochemical descriptors extracted from 2,039 compounds were used to train four supervised machine learning algorithms, including Logistic Regression, Support Vector Machine (SVM), Random Forest, and Extreme Gradient Boosting (XGBoost). Hyperparameter optimization was performed using GridSearchCV, while model interpretability was investigated using SHapley Additive exPlanations (SHAP). Among the evaluated models, the optimized XGBoost classifier achieved the best predictive performance, with an accuracy of 88.97%, a precision of 88.92%, a recall of 97.76%, an F1-score of 93.13%, and a ROC-AUC of 0.9282. Stratified five-fold cross-validation further demonstrated the robustness of the proposed model, yielding a mean ROC-AUC of 0.8982 +/- 0.0130. Feature importance and SHAP analyses consistently identified TPSA, HBD, and LogP as the most influential molecular descriptors governing BBB permeability prediction. Overall, the proposed framework provides an accurate, interpretable, and computationally efficient approach for BBB permeability prediction and may serve as a valuable tool for the early-stage screening of CNS drug candidates.

Deepfake detectors remain vulnerable to transfer-based black-box attacks, in which adversarial examples are generated on a source surrogate model and transferred to a target model, unknown to the attacker. Yet how source–target compatibility shapes attack success remains poorly understood. Prior studies evaluate limited detector pools and rarely disentangle architectural from training factors. We conduct a controlled evaluation of adversarial transferability across 60 detectors spanning six backbones, two pretraining regimes, and five training-data configurations, using two attack procedures: AutoAttack (AA) and the Carlini–Wagner attack with Expectation over Transformation (CW–EOT). Matched comparisons reveal significantly higher transfer when source and target share an exact backbone, architecture family, pretraining regime, or training data. This compatibility structure is attack-dependent: exact backbone compatibility has the largest effect under AA, whereas shared pretraining and training data have the largest effects under CW–EOT. When transfer is averaged across non-target sources, mean attack success rate (ASR) is $7.21\%$ under AA and $19.52\%$ under CW–EOT. By contrast, a multi-source oracle combining both attacks attains a \(64.48\%\) mean ASR after excluding exact backbone and training-data matches, showing that source averaging can substantially understate target vulnerability. We release 240,000 adversarially perturbed images, complete pairwise transfer results, detector configurations, and evaluation code. These findings establish source–target compatibility and source-model selection as central dimensions of credible transfer-based black-box robustness evaluation.

Consistent submodular maximization studies the tradeoff between solution quality and stability when elements arrive over time. For a monotone submodular objective, which models diminishing returns, an algorithm maintains a set of at most $k$ available elements and changes only $O(1)$ elements after each insertion. Dütting et al. [2025] established a tight $2/3$ approximation with unrestricted computation and a polynomial-time $0.51$ approximation. They left open at STOC 2025 whether efficient algorithms can match the offline $1-1/e$ guarantee. We resolve this problem by proving that the supremum approximation achievable with polynomially many value queries and worst-case constant recourse is \[ \beta=2-\sqrt2\approx0.5858<1-1/e. \] For every $\varepsilon>0$, our randomized algorithm attains $\beta-\varepsilon$ with $O(\varepsilon^{-2})$ changes per insertion. Any fixed improvement requires exponentially many queries before one critical insertion or linear recourse of $\Omega(k)$ changes at that insertion, even with unlimited queries afterwards. This gap quantifies the cost of consistency: the current oracle hides which elements will be needed after an arrival. We also determine the exact curvature-dependent threshold $1-(\sqrt2-1)\vartheta$, attain $1-1/e-\varepsilon$ for weighted coverage with $O(\varepsilon^{-1})$ recourse, and separate the existence of universal future-price certificates from their efficient computation. Our algorithm has a bounded-bit polynomial-time implementation for polynomial-bit rational oracle answers; the lower bound uses only logarithmic-bit rational answers.

We study offline inference for the optimal value in reinforcement learning under finite state and action spaces. Two new nuisances are derived as fixed points of a self-induced Bellman equation, in which we approximate the maximum Bellman operator by its softmax correspondence. We propose a debiased estimator through the Neyman orthogonality and establish its asymptotic normality under diverging horizons even when the behavior policy changes with time, as long as the nuisances have the statistical rates that can be achieved by many machine learning methods. We provide a concrete estimating procedure for these nuisances and show they can lead to valid inference. Synthetic experiments validate the numerical performance of our inference method, and we implement it in real-life decision-making problems, including bike repositioning and AI agentic tool use.

Finger-specific motor intent is a clinically meaningful control signal for post-stroke neurorehabilitation, where residual muscle activity may remain measurable despite weak or incomplete movement. We study five-finger multilabel intent decoding from impaired-arm high-density surface electromyography (sEMG) in PhysioMio, a bilateral longitudinal dataset collected from stroke patients. A common processing protocol aligns movement labels, applies 20–450 Hz Butterworth filtering and Symlet-4 wavelet denoising, segments overlapping 200 ms windows, and extracts twelve time- and frequency-domain descriptors per channel. Direct LSTM, CNN, and GNN baselines reveal complementary behavior: the LSTM attains the highest subset accuracy (0.545), whereas the GNN attains the highest macro F1 (0.706) and macro AUPRC (0.776). Architecture search then identifies CNN-Large as the strongest single-split CNN, with 0.593 subset accuracy and 0.714 macro F1, while CNN-Micro provides a compact architecture for embedded inference. To match a four-sensor hardware design, we retrain CNN-Micro using channels associated with ECRB, ECRL, FDS, and FDP and exclude the ground electrode from model input. Across five seeds, cross-channel knowledge distillation improves the four-channel student over direct training, reaching $0.5219 \pm 0.0114$ subset accuracy, $0.7612 \pm 0.0038$ finger accuracy, and $0.6095 \pm 0.0058$ macro F1. The selected 123K-parameter model accepts nine windows of 48 features and has been exported to ONNX. These results establish a reproducible software path from post-stroke sEMG to compact five-finger intent prediction for subsequent hardware-in-the-loop evaluation.

Real-world detectors must often interpret functional or ambiguous prompts, yet conventional models such as YOLO remain restricted to fixed class lists. Even open-vocabulary models like YOLO-World frequently misalign vague language with the intended objects. Building on our prior work Commonsense-Guided Open-World Object Detection Using LLMs and Visual-Semantic Matching, we address YOLO-World's limitations in grounding task-driven queries. We propose Vague2Detect, a hybrid pipeline in which a fine-tuned Sentence-BERT retrieves candidates from a structured household Knowledge Base (KB), and YOLO-World verifies their presence in the image. For prompts outside the KB, a large language model (GPT-3.5-turbo) generates candidate descriptions, dynamically expanding the KB to cover novel concepts. On a benchmark of household scenes using custom images and an Open Images V7 subset, YOLO-World alone achieves only 32% Vague Prompt Success Rate (VPSR), the ability to map ambiguous queries to correct detections. In contrast, Vague2Detect improves performance to 61% VPSR with high precision, and up to 85% when augmented with GPT fallback.

Machine learning-based credit scoring is increasingly central to Peer-to-Peer (P2P) lending, yet its resilience to adversarial manipulation, where applicants strategically alter self-reported inputs to secure favourable decisions, remains poorly understood. Most adversarial-robustness evidence comes from image and text domains and evaluates a single attack against a matching defence, offering little guidance on how defences generalise across attack types in tabular credit data. We address this with a systematic train-test robustness benchmark on a large Lending Club subset, spanning three model families (logistic regression, a feed-forward neural network, and a transformer for tabular data) and four attacks confined to applicant-mutable features: Fast Gradient Sign Method (FGSM), Projected Gradient Descent (PGD), Salt-and-Pepper (S&P) noise, and DeepFool, plus a mixed-attack regime. Across a full grid evaluated with stratified cross-validation, adversarial training sharply improves robustness against the attack it is trained on and transfers well within the gradient-based family, but transfers weakly to non-gradient corruption, so single-attack defences overstate real-world resilience. Mixed training delivers the most balanced robustness across heterogeneous attacks while preserving clean-test performance, supporting multi-attack stress testing in credit-model governance.

Reconstructing volumetric Computed Tomography (CT) from a single 2D chest radiograph (CXR) is an ill-posed inverse problem, further complicated by the scarcity of paired CXR-CT training data. Prior approaches address this by training on Digitally Reconstructed Radiographs (DRRs), which are synthetic projections derived from CT volumes. However, the domain gap between DRRs and real CXRs limits generalization, often resulting in coarse or anatomically inconsistent reconstructions when applied to clinical images. To address this challenging problem, this study introduces a Multi-Pass Multi-View Blended Learning framework for synthesizing high-fidelity volumetric CT directly from real chest X-ray (CXR) images. The proposed approach progressively decomposes the synthesis task into two distinct, complementary learning stages. Stage 1 is an unsupervised CXR-to-DRR Domain Adaptation, while Stage 2 includes three passes, namely, (a) supervised DRR-to-CT Transformation, (b) unsupervised Multi-View Slice Refinement, followed by (c) Progressive Transfer Learning (PTL). With such a blended learning paradigm, the proposed approach mitigates the synthetic-to-real domain gap while enhancing both the structural integrity and anatomical detail of the final output. On the LIDC-IDRI dataset, where paired DRR-CT ground truth is available for quantitative evaluation, the proposed method improves upon prior methods by up to 14% in PSNR and 7.6% in SSIM. The framework successfully generates structurally consistent and anatomically realistic high-fidelity CT volumes from real CXRs, marking a significant advancement toward clinical viability of CT reconstruction from standard radiographic images.