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

NeST: Neuron Selective Tuning for LLM Safety

arXiv:2602.16835v2 Announce Type: replace-cross Abstract: Safety alignment is essential for the responsible deployment of Large Language Models (LLMs). Yet, existing approaches often rely on heavyweight fine-tuning that is costly to update, audit, and maintain across model families. Full fine-tuning incurs substantial computational and storage overhead, while parameter-efficient methods, e.g., Low-Rank Adaptation (LoRA), trade efficiency for inconsistent safety gains and sensitivity to design choices. Safety intervention mechanisms reduce unsafe outputs without modifying model weights, but do not directly shape or preserve the internal representations that govern safety behavior. We present NeST, a Neuron-Selective Tuning framework for efficient post-hoc safety alignment. NeST identifies safety-relevant feed-forward neurons via activation probing on vanilla harmful and benign prompts, clusters neurons with similar activation profiles, and trains shared cluster-level updates while freezing the rest of the model. Importantly, NeST is trained only on vanilla malicious prompts, without using jailbreak-specific attack data, yet generalizes robustly to diverse jailbreaks. The learned updates are then folded into the original weights, incurring no inference-time overhead. Evaluated on 14 open-weight language and multimodal models, NeST outperforms lightweight baselines and approaches full fine-tuning robustness with significantly fewer trainable parameters. On text-only models, NeST reduces average jailbreak attack success rate from 44.5% to 1.1% while training only 0.4M parameters on average. Across multimodal settings, it reduces ASR from 55.3% to 1.1%, and for downstream fine-tuned variants, it restores safety by reducing ASR from 53.8% to 0.8%. These results show that robust, maintainable safety alignment can be achieved by concentrating adaptation on localized, functionally coherent safety structures.

02.
medRxiv (Medicine) 2026-06-15

GLLaucoMed: A Secure LLM-Powered Agentic Workflow for Automated Medication Extraction from Free-Text Glaucoma Clinical Notes

Purpose: To evaluate the efficacy of large language models (LLMs) in extracting medication-related information from glaucoma clinical notes in the electronic health record (EHR). Design: Cross-sectional. Subjects: 1,250 subjects in the Bascom Palmer Ophthalmic Repository. Methods: Extracted clinical notes from glaucoma-related encounters between 2014 and 2024 were labeled by two glaucoma specialists with a third serving as an adjudicator. Graders were asked to label current topical medications (CTM), proposed changes to topical medications ({Delta}TM), current oral medications (COM), and proposed changes to oral medications ({Delta}OM) in a structured fashion. The dataset was split into development (10%), validation (10%), and test (80%) sets stratified by clinician. Development and validation sets were used to engineer and refine prompts, and the held-out test set was used for model assessment. Five LLMs (Claude Opus 4.6, DeepSeek-V3.2, GPT 5.2, Grok 4.1, and Qwen3.6-35B-A3B) were accessed via Microsoft Azure AI Foundry within a HIPAA-compliant environment. Inter-grader agreement was assessed with Gwet AC1. LLM performance was initially assessed in a binary fashion with F1 scores, and the degree of text match among positive cases was evaluated using exact match accuracy and Jaccard Index (JI). Main Outcome Measures: F1 score, exact match accuracy, JI. Results: Gwet AC1 for intergrader agreement was 0.799, 0.888, 0.985, and 0.988 for CTM, {Delta}TM, COM, and {Delta}OM, respectively. F1 scores for CTM were 0.985, 0.971, 0.978, 0.968, and 0.970 for Claude, Deepseek, GPT, Grok, and Qwen, respectively; for {Delta}TM: 0.905, 0.826, 0.897, 0.842, 0.855, respectively; for COM: 0.923, 0.887, 0.899, 0.906, 0.894, respectively; for {Delta}OM: 0.958, 0.815, 0.937, 0.835, 0.940, respectively. Among positive cases, range of exact match accuracies for CTM (N=1354) was 0.730- 0.882 and range of JIs was 0.809-0.918. For {Delta}TM (N=404), exact match accuracy range was 0.619-0.780 and JI range was 0.668-0.827. For COM (N=47), exact match accuracy range was 0.766-0.872 and JI range was 0.765-0.870. For {Delta}OM (N=25), exact match accuracy range was 0.583-0.920 and JI range was 0.583-0.922. Conclusions: The GLLaucoMed pipeline demonstrated high performance in extracting and standardizing medication data from unstructured clinical notes, including both current medications and proposed changes. Claude and GPT exhibited the strongest performance.

03.
arXiv (CS.AI) 2026-06-11

Blind Dexterous Grasping via Real2Sim2Real Tactile Policy Learning

arXiv:2606.11767v1 Announce Type: cross Abstract: Blind grasping with a dexterous hand is a crucial manipulation capability. Nevertheless, learning such tactile-only policies for real robots remains challenging due to the tactile sim-to-real gap and the limited expressiveness of sparse tactile signals. To bridge this gap, we propose a framework for tactile-only blind grasping that is deployable on a physical multi-fingered robotic hand. Our approach combines three key components. First, we introduce a Real2Sim tactile calibration pipeline that constructs a contact-calibrated digital-twin simulator capable of reproducing real tactile signals. Second, we improve the expressiveness of sparse tactile observations using a layout-aware tactile encoder, which incorporates sensor-geometry priors through self-supervised pretraining. Third, to improve generalization to unseen objects, we train object-specific reinforcement-learning experts in the calibrated simulator and aggregate their successful grasp trajectories into a tactile-conditioned Diffusion Policy. We evaluate our method on a physical LEAP Hand equipped with distributed tactile sensing across 10 seen and 10 unseen objects. The deployed policy achieves a 27\% real-world grasp success rate across all 20 objects, without real-world grasping demonstrations or visual input. Simulation ablations show that layout-aware tactile pretraining improves grasping performance, while sensing-level evaluations confirm that Real2Sim calibration increases the consistency of tactile contact events between simulation and hardware. Together, these results suggest that contact-event calibration, geometry-aware tactile representation learning, and diffusion-based policy aggregation provide an effective path toward tactile-only blind grasping on real dexterous robotic hands. Project page:Dex-Blind-Grasp.github.io.

04.
arXiv (CS.LG) 2026-06-19

Interactive Pareto navigation for deep multi-task learning

arXiv:2606.19521v1 Announce Type: new Abstract: In multi-task learning, handling an increasing number of objectives can quickly become challenging, both in terms of the computational resources and the decision maker's capacity to choose appropriate trade-offs. A widely used approach is thus to aggregate the individual losses in a single loss function by a weighted sum. This often fails to capture either the decision maker's preferences as a result of the shape of the Pareto front, or requires multiple adjustments and computations which becomes prohibitively expensive in deep learning applications. To address these issues, we introduce a novel framework, Preference Pareto Exploration (PPE), which enforces the decision maker's preferences while accounting for the geometry of the Pareto set in an interactive exploration process. PPE is based on a predictor-corrector method that performs predictor steps tangential to the manifold of Pareto-optimal solutions, following the decision maker's preference. The subsequent corrector step results in a new trade-off reflecting this preference. To avoid explicit Hessian computations when characterizing the tangent space of the manifold, we employ a Krylov subspace method that relies solely on matrix-vector products. These products can be efficiently obtained via automatic differentiation, ensuring both efficiency and robustness throughout the optimization process. The method's functionality and performance are demonstrated using both toy problems and examples from deep learning.

05.
arXiv (CS.LG) 2026-06-16

OptEMA: Adaptive Exponential Moving Average for Stochastic Optimization with Zero-Noise Optimality

作者:

arXiv:2603.09923v4 Announce Type: replace Abstract: Exponential moving averages (EMAs) are a central component of widely used adaptive optimizers such as Adam. However, existing analyses of Adam-style methods often yield suboptimal guarantees in the zero-noise regime, rely on open-loop parameter schedules, or require prior knowledge of smoothness constants. Motivated by these limitations, we introduce OptEMA and analyze two complementary variants: OptEMA-M, which applies an adaptive, decreasing EMA coefficient to the first moment with a fixed second-moment decay, and OptEMA-V, which swaps these roles. At the heart of these variants is a Corrected AdaGrad-Norm coefficient schedule. This formulation renders OptEMA algorithmically closed-loop and Lipschitz-free, meaning its effective stepsizes are trajectory-dependent and require no parameterization via the Lipschitz constant. Under lower-boundedness, unbiasedness, bounded variance, average smoothness, and a bounded stochastic-gradient condition used to control the adaptive normalizers, we prove that both variants achieve the unified noise-adaptive rate $\tilde{\mathcal{O}} \left(T^{-1/2}+\sigma^{1/2}T^{-1/4}\right)$ for the averaged gradient norm. In the zero-noise regime, these bounds automatically reduce to the nearly optimal deterministic rate $\widetilde{\mathcal{O}}(T^{-1/2})$ without manual hyperparameter retuning.

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

The Shrinking Lifespan of LLMs in Science

arXiv:2604.07530v2 Announce Type: replace-cross Abstract: Scaling laws describe how language model capabilities grow with compute and data, but say nothing about how long a model matters once released. We introduce time-to-peak and lifespan as measures of model obsolescence and use them to characterize the scientific adoption trajectories of 62 LLMs across more than 108k citing papers (2019-2025), separating active adoption from background citation to recover per-model trajectories that citation counts cannot resolve. We find that a model's longevity is shaped more by when it was released than by its characteristics: release year predicts time-to-peak and lifespan more strongly than architecture, openness, or scale. LLM adoption follows an inverted-U curve (rising after release, peaking, and then declining), but this pattern is rapidly compressing. Each successive release year is associated with a 27% shorter time-to-peak and a 23% shorter lifespan ($p < 0.001$), robust to minimum-age thresholds and controls for model size. These adoption-side dynamics are invisible to scaling laws and suggest that specialization on any single model may be a depreciating investment, with costs falling on reproducibility and migration.

07.
arXiv (CS.LG) 2026-06-17

VISTA: Scale-Aware Visual Navigation via Action History Conditioning

arXiv:2606.17294v1 Announce Type: cross Abstract: Vision Navigation Foundation Models (VNMs) promise end-to-end learned navigation policies capable of zero-shot deployment across diverse embodiments and environments. To maintain generality, many vision-based navigation models predict normalized actions. However, this normalization introduces a critical deployment vulnerability: applying different scaling factors to the same normalized trajectory alters its physical geometry, which degrades navigation performance and increases collision risks. We address this vulnerability by conditioning the model on normalized action histories alongside image observations, providing explicit context on the relationship between the model's predictions and the robot's actual physical displacement. Furthermore, current VNMs often struggle in visually repetitive environments that lack distinct features. To resolve this issue, we integrate a DINOv3 encoder, whose richer representations enable our model to capture both spatial and geometric dimensions between observations. VISTA generalizes robustly to out-of-distribution environments, achieving 100% goal prediction accuracy in zero-shot, real-world deployment in Outdoor, Forest and Office settings, and an average of 95% checkpoints crossed, demonstrating consistent path following in unseen environments.

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

Extending Item Response Theory for Efficient and Meaningful Multilingual Evaluation

Multilingual benchmarks are central to evaluating large language models (LLMs) across languages, but they suffer from three issues: exhaustive evaluation scales linearly with the number of languages, automatic translation introduces errors that are easily missed at scale, and some items conflate general and culture-specific knowledge. We address all three with a unified statistical framework, Multilingual-IRT, which extends Item Response Theory with per-language difficulty deviations, split discriminability separating content from language effects, and per-language ability residuals. Fitting Multilingual-IRT on 25 LLMs across 29 languages of MMLU-Pro-X, we show that its fitted parameters support three practical applications: predicting unobserved (item, LLM, language) instances with 11-16% lower binary cross-entropy than the strongest accuracy-based baseline, surfacing candidate translation errors distributed across all 28 non-English languages, whereas accuracy-based baselines concentrate detections in a few languages, and recovering culture-specific items that accuracy-based baselines miss.

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

Latent-Conditioned Parameterized Quantum Circuits as Universal Approximators for Distributions over Quantum States

arXiv:2605.28690v3 Announce Type: replace-cross Abstract: Many applications in quantum simulation, quantum chemistry, and quantum machine learning require not a single quantum state but an ensemble of states characterizing the heterogeneity of a target system. Preparing such ensembles state-by-state is prohibitive in both variational and fault-tolerant settings, thereby motivating a generative modeling approach. We introduce latent-conditioned parameterized quantum circuits (LPQCs), a hybrid quantum-classical framework in which classical neural networks map a latent variable sampled from a prior distribution to the parameters of a parameterized quantum circuit. We prove that LPQCs are universal approximators for probability measures over density operators in the 1-Wasserstein distance, extending classical universal approximation theorems to the quantum-distribution setting. We additionally introduce a multimodal latent prior and a mixture-of-experts circuit architecture, and show empirically that the latent-conditioned parameterization alleviates the barren plateau problem during optimization, a behavior for which we provide rigorous partial guarantees. Numerical experiments validate the framework on a synthetic multi-cluster ensemble of mixed quantum states and on a QM9-derived ensemble of 3-D molecular structures. In these tasks, LPQC outperforms recent quantum generative baselines and matches the generation quality of a classical neural-network baseline, while requiring an output dimension that grows only linearly with the number of qubits rather than exponentially. By leveraging classical expressivity in the latent space, LPQCs offer a tractable route to quantum generative modeling.

10.
arXiv (math.PR) 2026-06-15

Sectional Curvature for Kantorovich-Wasserstein and Hellinger-Kantorovich Geometries

arXiv:2606.14318v1 Announce Type: cross Abstract: We derive an explicit formula for the sectional curvature of the space ${\cal M}(M)$ of finite measures on a Riemannian manifold M. The space ${\cal M}(M)$ is equipped with the Hellinger-Kantorovich metric $HK$. Even in the case M=R^n, the curvature is comprised of two parts: the `lifted part' is negative, and the `twisted part' is positive. It will be analyzed in detail for the multidimensional torus. Our general approach to sectional curvature in geodesic spaces also leads to new insights into the curvature of the space $P_2(M)$ of probability measures on M equipped with the Kantorovich-Wasserstein metric $W_2$.

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

Communication-Efficient Neural Tangent Kernels for Heterogeneous Decentralized Federated Learning

作者:

arXiv:2512.12737v2 Announce Type: replace Abstract: Decentralized federated learning (DFL) enables collaborative model training without a central server, but converges slowly under statistical heterogeneity. Recent work has shown that neural tangent kernel (NTK) methods achieve faster convergence than gradient-based updates in DFL, while momentum has proven effective for accelerating gradient-based FL. However, applying momentum to NTK updates can destabilize training under heterogeneous data. We propose SPARK, which addresses this instability with a stage-wise annealed soft-label regularizer evaluated on neighborhood-aggregated data, so that momentum can accelerate NTK updates stably. Under high heterogeneity, SPARK converges about 3$\times$ faster than baselines and lowers the total communication to a target accuracy by up to about 70\%, and it attains higher accuracy across heterogeneity levels. We further study random projection as an optional Jacobian-compression strategy for bandwidth-constrained settings. We validate the approach across multiple datasets, network topologies, and heterogeneity levels.

12.
arXiv (CS.AI) 2026-06-11

Resource-Aware LLM Reasoning for Mobile Edge General Intelligence

arXiv:2509.23248v3 Announce Type: replace Abstract: The rapid advancement of large language models (LLMs) has enabled an emergence of agentic artificial intelligence (AI) with powerful reasoning and autonomous decision-making capabilities. This integration with edge computing has led to the development of Mobile Edge General Intelligence (MEGI), which brings real-time, privacy-preserving reasoning to the network edge. However, deploying LLM-based agentic AI reasoning in MEGI environments poses significant challenges due to the high computational demands of reasoning and the limited resources of edge devices. To address these challenges, we propose a joint optimization framework for efficient LLM reasoning deployment in MEGI. First, we systematically review enhancement methods to identify mechanisms suitable for edge adaptation. Subsequently, we present a distributed framework that synergizes reasoning enhancement via adaptive CoT prompting with scalable deployment through a distributed MoE architecture. An important innovation of this approach involves modeling reasoning depth as a dynamic network resource variable, which is optimized jointly with expert activation and transmission power. This mechanism allows the system to dynamically regulate expert networks and reasoning complexity according to task requirements and device capabilities. Experimental evaluations in mobile edge environments demonstrate that the proposed framework effectively balances reasoning quality and resource efficiency. The results show that with less than one second of additional inference time, both accuracy and latency satisfaction rate can reach 90\%, validating the practical viability of deploying sophisticated LLM reasoning in resource-constrained MEGI systems.

13.
arXiv (quant-ph) 2026-06-11

Quantum ergodicity and semiclassical measures: mathematical results

arXiv:2606.12098v1 Announce Type: new Abstract: In this chapter we review some results describing the high-frequency eigenmodes of the Laplacian on compact manifolds, or Euclidean domains, for which the geodesic flow is chaotic. We focus on the macroscopic distribution of these eigenmodes, which is described by the concept of semiclassical measure. The main result on the question is the Quantum Ergodicity theorem, originally due to Schnirelman. We provide the detailed proof of this theorem, including the adjustments necessary to treat the case of manifolds with boundary. We also discuss the Quantum Unique Ergodicity conjecture, and some progress towards this conjecture for strongly chaotic (Anosov) systems. In particular, we describe the constraints on admissible semiclassical measures, in terms of their Kolmogorov-Sinai entropy, as well as more recent delocalization results.

14.
arXiv (quant-ph) 2026-06-17

Cavity-enhanced superconducting response in an underdoped cuprate

arXiv:2606.18084v1 Announce Type: cross Abstract: Superconductors carry electrical current without resistance when paired electrons condense into a coherent macroscopic quantum state. In underdoped cuprates, evidence suggests that pairing-related correlations and superconducting fluctuations can survive above the temperature at which global coherence is lost, pointing to phase fluctuations as a key limitation on superconductivity in this regime. Motivated by recent demonstrations of cavity-modified collective states in quantum materials, we investigate whether superconducting coherence can be stabilized by engineering the electromagnetic environment of the superconductor. We study an underdoped YBa$_2$Cu$_3$O$_{7-\delta}$ thin film in a tunable terahertz cavity formed with a semi-transparent gold mirror. From temperature-dependent terahertz transmission measurements, we find that the cavity enhances the superconducting response below the critical temperature, with an increase of the inferred superfluid weight. The effect becomes more pronounced at smaller cavity lengths and is accompanied by an upward shift of the superconducting onset temperature. Calculations based on a cavity-coupled model for phase-fluctuating superconductors capture these trends and support an interpretation in terms of cavity-enhanced phase stiffness. These results showcase the potential of cavity engineering for designing emergent functionalities in correlated systems.

15.
arXiv (quant-ph) 2026-06-19

Optimizing resource allocation for accuracy in noisy variational quantum algorithms

arXiv:2606.20153v1 Announce Type: new Abstract: For quantum algorithms to achieve their full potential, we need methodologies to optimize them, such as reaching a given output accuracy with minimal resource costs. Here, we develop such a methodology for a class of Noisy Intermediate-Scale Quantum (NISQ) algorithms. We leverage simulations of a Variational Quantum Eigensolver (VQE) to propose a phenomenological model of such algorithms that captures the complex relationship between algorithmic accuracy, algorithmic resource costs, and the noise that exists in realistic quantum hardware. For this, we take the algorithmic resource cost to be the total number of quantum gate-operations in the algorithm; minimizing this cost typically makes the algorithm faster and more energy-efficient. We consider the subtle trade-off between quantum circuit size (small circuits are too imprecise, but large ones are too noisy), and the number of iterations of that quantum circuit for the full algorithm to sufficiently converge. Using a noise-metric-resource methodology, we identify the sweet spot (of circuit size versus iterations) that minimizes the algorithmic resource costs for a desired algorithm accuracy. It also gives the circuit size that maximizes algorithm accuracy for a fixed resource cost. Our methodology provides a practical guideline for near-term deployment of variational algorithms on realistic noisy hardware, including hardware that uses error mitigation.

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

ForecastBench-Sim: A Simulated-World Forecasting Benchmark

Forecasting benchmarks for general-purpose AI systems usually inherit the constraints of the real world: outcomes resolve slowly, tail events are rare, and counterfactual questions are difficult to score. We introduce ForecastBench-Sim, a simulated-world forecasting benchmark built on game rollouts from Freeciv, a turn-based strategy game modelled on the Civilization series. Forecasters receive a fixed world report (a structured snapshot of the current game state) and answer questions about hidden future states; the benchmark then continues the simulation and scores forecasts. Because the world is simulated, the same setup can generate continuous or binary forecasting questions at arbitrary time horizons, paired intervention worlds for conditional or causal questions, and resolved examples of rare or disruptive outcomes. We describe the benchmark pipeline, question families, scoring protocol, and release artifacts, and report validation slices from model evaluations and an anonymized human pilot. ForecastBench-Sim is intended to complement real-world forecasting benchmarks by providing controlled, immediately resolvable tasks for studying probabilistic reasoning under dynamic world states.

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

Geometric bias in eigenspace perturbation under random heterogeneous noise

arXiv:2606.11263v1 Announce Type: cross Abstract: Spectral methods rely fundamentally on the stability of principal eigenspaces under random perturbations. Classically, this stability is quantified by the Davis-Kahan and Wedin theorems, which bound the eigenspace error using the operator norm of the noise and the relevant spectral gaps. While these worst-case bounds are sharp for arbitrary deterministic perturbations, they can be wasteful in the low-rank signal-plus-random-noise setting, as they fail to capture the fine-grained interaction between the signal geometry and the noise distribution. In this paper, we study the spectral perturbation of signal-plus-noise matrices corrupted by sparse, random noise with an arbitrary, inhomogeneous variance profile. We demonstrate that under heterogeneous noise variances, the empirical eigenvectors suffer a systematic, deterministic geometric bias that is entirely invisible to classical perturbation bounds. By leveraging the Quadratic Vector Equation (QVE) and establishing fine-grained isotropic local laws, we derive near-optimal, non-asymptotic perturbation bounds for the leading eigenspaces in the operator and $2\to\infty$ norms. The bounds separate the usual signal-to-noise contribution, stochastic fluctuations, and structured geometric bias terms determined by the alignment between the signal eigenspaces and the row-wise variance profile.

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

Improved Knowledge Distillation for Land-Use Image Classification

In the present article, an improved Knowledge Distillation (KD) framework has been proposed for efficient compression of deep convolutional neural networks for land-use image classification task. Motivated by the need to achieve competitive classification accuracy while reducing computational complexity, a teacher-student learning paradigm is adopted in which a VGG16 network transfers knowledge to a lightweight MobileNetV2 model. The proposed framework integrates hard supervision from ground truth labels with a soft supervision strategy that combines Kullback-Leibler divergence and Cosine Similarity losses. Experiments conducted on three land-use datasets show that the proposed KD-based method yields improved performance, and achieves an accuracy of 99.04%, outperforming both baseline student training and single-loss distillation approaches, while retaining substantial model compression.

19.
arXiv (CS.AI) 2026-06-16

The Initial Exploration Problem in Knowledge Graph Exploration

arXiv:2602.21066v2 Announce Type: replace Abstract: Knowledge Graphs (KGs) enable the integration and representation of complex information across domains, but their semantic richness and structural complexity create substantial barriers for lay users without expertise in semantic web technologies. When encountering an unfamiliar KG, such users face a distinct orientation challenge: they do not know what questions are possible, how the knowledge is structured, or how to begin exploration. This paper identifies and theorises this phenomenon as the Initial Exploration Problem (IEP). Drawing on theories from information behaviour and human-computer interaction, including ASK, exploratory search, information foraging, and cognitive load theory, we develop a conceptual framing of the IEP characterised by three interdependent barriers: scope uncertainty, ontology opacity, and query incapacity. We argue that these barriers converge at the moment of first contact, distinguishing the IEP from related concepts that presuppose an existing starting point or information goal. Analysing KG exploration interfaces at the level of interaction primitives, we suggest that many systems rely on epistemic assumptions that do not hold at first contact. This reveals a structural gap in the design space: the absence of interaction primitives for scope revelation, mechanisms that communicate what a KG contains without requiring users to formulate queries or interpret ontological structures. In articulating the IEP, this paper provides a theoretical lens for evaluating KG interfaces and for designing entry-point scaffolding that supports initial exploration.

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) 2026-06-12

Efficient Stochastic Optimisation via Sequential Monte Carlo

arXiv:2601.22003v2 Announce Type: replace-cross Abstract: The problem of optimising functions with intractable gradients frequently arises in machine learning and statistics, ranging from maximum marginal likelihood estimation procedures to fine-tuning of generative models. Stochastic approximation methods for this class of problems typically require inner sampling loops to obtain (biased) stochastic gradient estimates, which rapidly becomes computationally expensive. In this work, we develop sequential Monte Carlo (SMC) samplers for optimisation of functions with intractable gradients. Our approach replaces expensive inner sampling methods with efficient SMC approximations, which can result in significant computational gains. We establish convergence results for the basic recursions defined by our methodology which SMC samplers approximate. We demonstrate the effectiveness of our approach on the reward-tuning of energy-based models within various settings.

22.
arXiv (quant-ph) 2026-06-11

Invariants of Sequential Circuits and Generalized Non-Abelian Statistics

arXiv:2606.11527v1 Announce Type: cross Abstract: Non-invertible symmetries in quantum many-body systems generally give rise to sequential unitary circuits that move symmetry defects. In this paper, we investigate invariants defined by sequences of such circuits, which move non-invertible defects and generate a Berry phase evaluated on quantum states with defects. We show that this Berry phase generally defines an invariant under local deformations, provided that the sequential circuits preserve the locality of those deformations. This invariant also rules out a short-range-entangled state that preserves the non-invertible symmetry, thereby signaling the 't Hooft anomaly of a non-invertible symmetry purely in terms of unitary operators acting on a state. We then apply this framework to loop excitations in three spatial dimensions and identify a new loop excitation in the (3+1)D $\mathbb{D}_4$ topological order, which we dub a non-Abelian fermionic loop. Using the invariant of sequential circuits, we characterize the statistics of non-Abelian fermionic loops. In addition, we find a new (3+1)D mixed topological order with a single non-Abelian fermionic loop, whose long-range entanglement is protected by an invariant of sequential circuits.

23.
arXiv (CS.AI) 2026-06-19

Emergent Alignment

arXiv:2606.19527v1 Announce Type: new Abstract: Can Large Language Models (LLMs) discern when their own outputs are misaligned with human ethics? And can they self-correct? We endow an LLM with a conscience step that reviews its own reasoning and outputs, and we extend the training loss with an alignment component using Direct Preference Optimization (DPO) to steer the model away from non-ethical outputs. The result is an online technique to align models in a wide range of applications: training, fine-tuning, adversarial prompting, and zero-shot learning. It does not require a weaker or stronger judge, relying instead on a frozen copy of itself. In previous work, the Emergent Misalignment scenario showed a range of emergent unethical behaviors from fine-tuning the model to hack code. Instead, we empirically show how to achieve Emergent Alignment: a single high-level introspective question steers training toward an ethical model under the same code hacking scenario.

24.
arXiv (CS.CL) 2026-06-18

REVES: REvision and VErification–Augmented Training for Test-Time Scaling

Test-time scaling via sequential revision has emerged as a powerful paradigm for enhancing Large Language Model (LLM) reasoning. However, standard post-training methods primarily optimize single-shot objectives, creating a fundamental misalignment with multi-step inference dynamics. While recent work treats this as multi-turn reinforcement learning (RL), conventional approaches optimize over the multi-step trajectories directly, failing to further exploit the high-quality mistakes in intermediate steps that model can learn from correcting them. We propose a two-stage iterative framework that alternates between online data/prompt augmentation and policy optimization. By converting the intermediate steps (``near-miss'' answers) in the successful recovery trajectories into decoupled revision and verification prompts, our approach concentrates training on both effective answer transformation and error identification. This approach enables efficient off-policy data generation and reduces the computational overhead of long-horizon sampling compared to standard multi-turn RL. On LiveCodeBench, using publicly available test cases as feedback, we observe gains of +6.5 points over the RL baseline and +4.0 points over standard multi-turn training. Beyond coding, our approach matches the previously reported SOTA result on circle packing while using the smallest base model (4B) and far fewer rollouts than the much larger evolutionary search systems. Math results under ground-truth verification further confirm improved correction ability. It also generalizes to out-of-distribution constraint-satisfaction puzzles such as n\_queens and mini\_sudoku, where correctness is defined entirely by problem constraints. Code is available at https://github.com/yxliu02/REVES.git.

25.
medRxiv (Medicine) 2026-06-18

Avidity of anti-pertussis toxin antibodies is associated with symptomatic Bordetella pertussis infection in a novel controlled human infection model

Background The association between functional antibody responses following Bordetella pertussis infection and symptomatic disease remains unclear. We characterized the maturation of anti-pertussis toxin (PT) IgG avidity after human challenge with B. pertussis and determined its association with symptomatic infection. Methods Healthy adults were intranasally inoculated with live B. pertussis organisms in a controlled human infection model and monitored for development of pertussis symptoms (NCT05136599). Serum samples were collected one day before inoculation and at 14, 28, 56, 180, and 365 days post challenge. Anti PT IgG avidity was tested using a titration of ammonium isothiocyanate (the bond breaking agent) to quantify a wide range of antibody avidities from low to very-high. Associations between covariates and avidity were examined using linear regression models, and high dimensional analyses were used to integrate all data. Findings Anti PT IgG avidity increased in both symptomatic (n=20) and asymptomatic (n=10) participants after the challenge, reached maximum levels at day 56, and then declined through day 365. Symptomatic participants developed significantly higher levels of high- and very high-avidity anti-PT antibodies at 28, 56, 180, and 365 days post-challenge compared with those who remained asymptomatic. In multivariate analyses, symptomatic infection was associated with higher levels of high and very high avidity anti-PT IgG at day180 and365 after challenge. Distinct avidity profiles in symptomatic vs asymptomatic participants emerged at day28 onwards, with the former group having higher levels of antibodies with higher avidities. However, levels of medium-high, high and very high avidity antibodies in symptomatic participants were lower at day 365 after challenge compared to their peak levels. Interpretation Anti-PT IgG avidity was associated with symptomatic B. pertussis infection and thus may serve as a surrogate of clinical disease outcome. These results highlight that antibody avidity provides an additional functional assay besides antibody quantitation to dissect immune responses to pertussis. Further investigation of anti PT IgG avidity should be pursued in natural pertussis outbreaks to determine whether it might be used to differentiate symptomatic from asymptomatic infections for epidemiologic purposes.