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01.
arXiv (CS.CV) 2026-06-18

Zero-Shot Cross-City Generalization in End-to-End Autonomous Driving: Self-Supervised versus Supervised Representations

End-to-end autonomous driving models are typically trained on multi-city datasets using supervised ImageNet-pretrained backbones, yet their ability to generalize to unseen cities remains largely unexamined. When training and evaluation data are geographically mixed, models may implicitly rely on city-specific cues, masking failure modes that would occur under real-world domain shifts when generalizing to new locations. In this work, we formulate zero-shot cross-city transfer as a controlled representation-level stress test for end-to-end autonomous driving and ask how visual pretraining affects transfer behavior under geographic domain shift. We conduct a comprehensive study by integrating self-supervised backbones I-JEPA, DINOv2, and MAE into planning frameworks. We evaluate performance under strict geographic splits on nuScenes in the open-loop setting and on NAVSIM in the closed-loop evaluation protocol. Our experiments reveal a substantial generalization gap when transferring models across cities with different road topologies, traffic conventions, and visual environments. In open-loop evaluation, a supervised backbone exhibits severe degradation when transferring between cities, yet some domain-specific self-supervised methods can substantially reduce both displacement and collision degradation. In closed-loop evaluation, self-supervised pretraining improves average out-of-distribution PDMS in several single-city training settings. Our results provide empirical evidence that representation learning influences the robustness of cross-city planning and motivate zero-shot geographic transfer as an important stress test for evaluating end-to-end autonomous driving systems.

02.
medRxiv (Medicine) 2026-06-15

VarEx: A Large Language Model Pipeline for Automated Extraction of Exposures, Outcomes, and Covariates from Epidemiologic Studies

Objective: Observational studies are essential for investigating risk factors for Alzheimer's disease and related dementias (ADRD), but inconsistent reporting and selection of covariates can contribute to residual confounding, omitted-variable bias, and reduced reproducibility. We developed and evaluated VAREX (Variable Extraction), a large language model (LLM)-based information extraction framework designed to automatically identify exposures, outcomes, and covariates from epidemiologic studies and populate structured evidence repositories. Materials and Methods: VAREX combines retrieval-augmented generation, biomedical language-model embeddings, semantic chunking, cross-encoder reranking, and prompt-engineered LLM workflows to extract epidemiologic variables from full-text biomedical articles. The framework was evaluated using a reference-standard corpus of observational studies examining blood pressure variability (BPV) and Alzheimer's disease-related dementias (ADRD), together with external validation datasets involving other exposure-outcome relationships. Extracted variables were compared with independently curated human reference standards using semantic matching and one-to-one assignment procedures. Covariates were additionally classified into ten epidemiologically relevant semantic categories. Results: In the primary BPV[->]ADRD corpus (10 studies), VAREX achieved a precision of 0.91, recall of 0.84, and F1-score of 0.87 for variable extraction. Covariate classification accuracy was 0.90, yielding a strict extraction-and-classification F1-score of 0.78. External validation datasets demonstrated comparable performance across diverse epidemiologic domains, with extraction F1-scores ranging from 0.73 to 0.85. Category-level performance was strongest for health behaviors (F1=0.96), sociodemographic variables (F1=0.90), and medication exposures (F1=0.89). Compared with published estimates of manual systematic-review effort, VAREX reduced processing time from approximately 61 minutes to 9 minutes per article, representing an 85.7% reduction in review time. Discussion: These findings demonstrate that LLM-based information extraction can accurately identify and classify epidemiologic variables across heterogeneous observational-study designs. Automated extraction enables scalable construction of structured repositories of exposures, outcomes, and covariates while substantially reducing the labor required for evidence synthesis and systematic reviews. Conclusion: VAREX provides an effective framework for automated extraction and classification of epidemiologic variables from the biomedical literature. By supporting large-scale evidence synthesis and structured knowledge resource development, VAREX may facilitate more rigorous observational research, improved confounder identification, and enhanced reproducibility in epidemiology.

03.
arXiv (CS.AI) 2026-06-12

Generativism: Toward a Learning Theory for the Age of Generative Artificial Intelligence

arXiv:2606.12441v1 Announce Type: cross Abstract: The four dominant learning theories of behaviorism, cognitivism, constructivism, and connectivism show significant conceptual limitations as generative artificial intelligence (AI) proliferates in educational settings. These frameworks were formulated before the emergence of AI systems capable of generating, synthesizing, and reasoning about knowledge. This article critically examines each learning theory and identifies assumptions challenged by generative AI's affordances. Drawing on research in distributed cognition, extended mind, human-AI collaboration, AI literacy, cognitive offloading, and metacognition, the article proposes Generativism as a learning theory for the generative AI age. Generativism posits that learning increasingly occurs through the iterative co-construction of knowledge between human learners and AI systems. The proposed framework is organized around four principles: epistemic partnership, distributed agency, generative literacy, and adaptive metacognition. The framework offers a foundation for rethinking instructional design, learning, assessment, and expertise development in contexts where generative AI plays an integral role in cognition.

04.
arXiv (quant-ph) 2026-06-19

Stalls and Spequlation: Pipelined Execution for Fault Tolerant Quantum Computation

arXiv:2606.19593v1 Announce Type: new Abstract: Fault-tolerant quantum computation requires the coordinated action of three distinct systems: classical control logic, quantum hardware, and classical error decoders. Current scheduling models treat logical operations as atomic, hiding the fact that these subsystems operate sequentially and spend significant time idle. We present a pipelined execution framework that decomposes each logical operation into its component stages i.e. Control, Execute, and Decode. Building on this, we discuss some speculation strategies that allow successor operations to begin processing before their predecessors have completed decoding. We evaluate our framework on several common benchmarks and show that pipelining with speculation reduces total pipeline steps by 20-40% compared to a no-speculation baseline. The most aggressive strategy consistently outperforms conservative alternatives, even though partial rollback is needed at times, because the per-rollback penalty is small relative to the parallelism gained. We further show that speculation facilitates load balancing by distributing work more evenly across the heterogeneous subsystems of a fault-tolerant quantum computer, converting idle time into useful computation while also saving on execution time.

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

Diffusion Offline Reinforcement Learning for Fair and Energy-Efficient UAV-Assisted Wireless Networks

arXiv:2606.16331v1 Announce Type: new Abstract: The integration of generative artificial intelligence with wireless communication and signal processing systems has opened new avenues for intelligent, data-driven decision-making in future 6G networks. This work proposes a diffusion soft actor-critic (Diffusion-SAC) approach that leverages offline reinforcement learning (RL) enhanced by denoising diffusion probabilistic models (DDPMs) to optimize trajectory and scheduling control in unmanned aerial vehicle (UAV) networks. While offline RL methods, such as conservative Q-learning (CQL), can learn from static datasets, they often struggle to generalize in low-data or dynamic conditions. To address this, we combine the robustness of CQL with the generative power of diffusion models, enabling expressive and signal-aware policy learning that generalizes beyond behavior policies. Applied to a UAV-assisted wireless network, the proposed framework minimizes transmission energy and improves fairness among devices. Simulations show that Diffusion-SAC outperforms standard offline RL baselines, achieving more stable convergence and higher rewards even with limited datasets. The method enhances data efficiency, reduces energy consumption, and increases throughput by more than 35 % compared to existing algorithms, demonstrating its potential for robust policy learning in next-generation wireless control systems.

06.
arXiv (math.PR) 2026-06-18

Functional central limit theorems for non-local branching Markov processes

arXiv:2502.19382v2 Announce Type: replace Abstract: The aim of this paper is to study the fluctuations of a general class of supercritical branching Markov processes with non-local branching mechanisms. We establish functional central limit theorems and show that the limiting behaviour falls into three regimes, determined by the size of the spectral gap associated with the first-moment semigroup of the branching process. The main novelty is to develop a unified functional fluctuation theory for spatial branching Markov processes with non-local reproduction, allowing a general finite-dimensional spectral structure for the first-moment semigroup, including non-simple leading eigenvalues and nilpotent Jordan-type components. In doing so, we extend the classical small, critical and large fluctuation trichotomy beyond the finite-type and local spatial settings, and obtain limiting processes that capture the covariance structure induced by non-local offspring displacement.

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

Agentic World Modeling: Foundations, Capabilities, Laws, and Beyond

arXiv:2604.22748v3 Announce Type: replace Abstract: As AI systems move from generating text to accomplishing goals through sustained interaction, the ability to model environment dynamics becomes a central bottleneck. Agents that manipulate objects, navigate software, coordinate with others, or design experiments require predictive environment models, yet the term world model carries different meanings across research communities. We introduce a "levels x laws" taxonomy organized along two axes. The first defines three capability levels: L1 Predictor, which learns one-step local transition operators; L2 Simulator, which composes them into multi-step, action-conditioned rollouts that respect domain laws; and L3 Evolver, which autonomously revises its own model when predictions fail against new evidence. The second identifies four governing-law regimes: physical, digital, social, and scientific. These regimes determine what constraints a world model must satisfy and where it is most likely to fail. Using this framework, we synthesize over 400 works and summarize more than 100 representative systems spanning model-based reinforcement learning, video generation, web and GUI agents, multi-agent social simulation, and AI-driven scientific discovery. We analyze methods, failure modes, and evaluation practices across level-regime pairs, propose decision-centric evaluation principles and a minimal reproducible evaluation package, and outline architectural guidance, open problems, and governance challenges. The resulting roadmap connects previously isolated communities and charts a path from passive next-step prediction toward world models that can simulate, and ultimately reshape, the environments in which agents operate. Code and resources are available at: https://github.com/matrix-agent/awesome-agentic-world-modeling.

08.
arXiv (CS.AI) 2026-06-18

SwitchBraidNet: Quantisation-Aware Lightweight Architecture for Hybrid Brain-Computer Interface

arXiv:2606.18816v1 Announce Type: cross Abstract: Hybrid brain-computer interfaces (BCIs) that integrate motor imagery (MI) and steady-state visual evoked potentials (SSVEP) provide high-dimensional neural decoding but typically exceed the computational limits of embedded hardware. To address this, we propose SwitchBraidNet, a compact EEG classification architecture designed for low-power deployment. The model employs a dual-path temporal braid to extract multiscale oscillatory features, an adaptive squeeze-and-excitation spatial switch for electrode gating, and a log-variance readout layer for direct band-power encoding. Furthermore, through systematic quantisation-aware training on the OpenBMI dataset, we compared SwitchBraidNet against four established baselines across FP32, FP16, and INT8 precisions. Experimental results demonstrate superior efficiency and performance, achieving MI accuracy of 69.49% (FP16), SSVEP accuracy of 93.48% (FP32), and a hybrid information transfer rate of 64.82 bits/min (FP16). With an INT8 footprint of only 3.03 KB, SwitchBraidNet maintains high accuracy across varying numerical precisions, demonstrating its suitability for low-power embedded BCI deployment.

09.
Nature (Science) 2026-06-10

Measurement of reactor neutrino oscillation with the first JUNO data

Neutrino oscillations (see refs. 1,2 and references therein), a quantum effect manifesting at macroscopic scales, are governed by lepton flavour mixing angles and neutrino mass-squared differences3 that are fundamental parameters of particle physics, representing phenomena beyond the Standard Model. Precision measurements of these parameters are essential for testing the completeness of the three-flavour framework, determining the mass ordering of neutrinos and probing possible new physics. The Jiangmen Underground Neutrino Observatory (JUNO)4 is a 20-ktonne liquid-scintillator detector located 52.5 km from multiple reactor cores, designed to resolve the interference pattern of reactor neutrinos with sub-percent precision5,6. Here we report, using the first 59.1 days of data collected since detector completion in August 2025, the first simultaneous high-precision determination of two neutrino oscillation parameters, $${\sin }^{2}{\theta }_{12}=0.3092\,\pm \,0.0087$$ and $$\Delta {m}_{21}^{2}=(7.50\,\pm \,0.12)\times 1{0}^{-5}\,{\mathrm{eV}}^{2}$$ for the normal mass ordering scenario, improving the precision by a factor of 1.6 relative to the combination of all previous measurements. These results advance the basic understanding of neutrinos, validate the design of the detector and indicate the readiness of JUNO for resolving the neutrino mass ordering with a larger dataset. The rapid achievement with a short exposure highlights the potential of JUNO to push the frontiers of precision neutrino physics and paves the way for its broad scientific programme. The first data of the Jiangmen Underground Neutrino Observatory deliver high-precision neutrino oscillation parameters, improving measurements and demonstrating readiness to determine neutrino mass ordering.

10.
arXiv (CS.AI) 2026-06-17

A Neuromorphic Trigger for Efficient Audio Event Detection

arXiv:2606.17775v1 Announce Type: cross Abstract: Efficient processing of continuous audio streams remains a key challenge for real-time and resource-constrained systems. This paper introduces a neuromorphic trigger for audio event detection, based on a spiking neural network (SNN) that selectively gates input to downstream models. The proposed trigger acts as a low-cost front-end, identifying salient audio segments and forwarding only these to a more computationally intensive model for tasks such as classification. The trigger is implemented as a lightweight fully connected SNN and evaluated on two representative tasks: Anomalous Sound Detection (ASD) and Sound Event Detection (SED). For ASD, the trigger achieves a one-second segment-based F1 score of 0.97 on a class-agnostic form of the URBAN-SED dataset, demonstrating high reliability in identifying relevant audio regions. For SED, the trigger is combined with the Dang classifier on the DCASE 2017 Challenge Task 2 dataset, showing a potential $42.6\times$ reduction in FLOPs while reducing the lower bound of the event-based error rate from 0.41 to 0.25. These results highlight the potential of neuromorphic triggers as real-time, energy-efficient front-end filters, enabling substantial reductions in computational cost.

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

SMEPilot: Characterizing and Optimizing LLM Inference with Scalable Matrix Extensions

arXiv:2606.16332v1 Announce Type: cross Abstract: Modern CPUs increasingly integrate matrix extensions, such as Arm Scalable Matrix Extension (SME), that provide high-throughput matrix execution within the CPU. For LLM inference, however, these units are not a universal replacement for conventional CPU cores: prefill, decode, attention, and KV-cache operations expose different arithmetic intensities, vector behavior, and layout requirements, while SME units and CPU cores still compete for shared memory bandwidth. This paper studies this mismatch through a roofline-based characterization of SME-enabled CPUs and uses the resulting model to guide operator-level execution choices. We present SMEPilot, an LLM inference engine that selects CPU-only, SME-only, or cooperative SME+CPU execution for each operator shape. SMEPilot partitions matrix work across SME and CPU cores at tile granularity, overlaps SME-suitable matrix stages with CPU-suitable vector stages in attention, and maintains layout state so packed tensor representations are reused rather than repeatedly rebuilt on critical paths. Across Llama-3.2-3B, Qwen3-4B, and Qwen3-30BA3B on phone, PC, and server platforms, SMEPilot improves end-to-end inference performance by up to 3.94$\times$.

12.
arXiv (CS.AI) 2026-06-16

Hierarchical Modeling of ICD Codes in EHR Foundation Models

arXiv:2606.15447v1 Announce Type: new Abstract: Electronic health record foundation models typically treat ICD diagnosis codes as flat tokens, overlooking the clinically meaningful hierarchical structure that captures disease families, subcategories, and fine-grained diagnostic detail. As a result, existing EHR representation learning methods do not explicitly exploit the hierarchical structure already present in the coding system. In this work, we study ICD-10-CM hierarchy as a general inductive bias for clinical representation learning. We investigate two complementary mechanisms for incorporating hierarchy: first, by augmenting diagnosis sequences in a BERT-style transformer with tokens corresponding to different levels of the ICD hierarchy, and second, by injecting hierarchy into graph-based code representations through hierarchy-aware edges combined with diagnosis co-occurrence structure. Across these settings, we evaluate whether explicit hierarchy improves downstream prediction, which levels of the hierarchy are most useful, whether hierarchy encoding improves transfer across datasets, and how hierarchy reshapes embedding similarity structure. We conduct experiments on two large-scale real-world clinical datasets: MIMIC-IV, used for pretraining and in-domain evaluation, and eICU, used to assess cross-dataset transfer via frozen encoder probing. Our findings show that explicitly encoding ICD hierarchy improves over flat code representations in both in-domain and cross-dataset settings, while revealing that the most useful level of hierarchy depends on both the task and the modeling approach. More broadly, we focus on hierarchy-aware EHR representation learning and show that the benefits of encoding hierarchy are generalizable across modeling settings and hierarchy levels.

13.
arXiv (CS.AI) 2026-06-15

Optimizing Agentic Reasoning with Retrieval via Synthetic Semantic Information Gain Reward

arXiv:2602.00845v3 Announce Type: replace Abstract: Agentic reasoning enables large reasoning models (LRMs) to dynamically acquire external knowledge, but yet optimizing the retrieval process remains challenging due to the lack of dense, principled reward signals. In this paper, we introduce InfoReasoner, a unified framework that incentivizes effective information seeking via a synthetic semantic information gain reward. Theoretically, we redefine information gain as uncertainty reduction over the model's belief states, establishing guarantees, including non-negativity, telescoping additivity, and channel monotonicity. Practically, to enable scalable optimization without manual retrieval annotations, we propose an output-aware intrinsic estimator that computes information gain directly from the model's output distributions using semantic clustering via bidirectional textual entailment. This intrinsic reward guides the policy to maximize epistemic progress, enabling efficient training via Group Relative Policy Optimization (GRPO). Experiments across seven question-answering benchmarks demonstrate that InfoReasoner consistently outperforms strong retrieval-augmented baselines, achieving up to 5.4% average accuracy improvement. Our work provides a theoretically grounded and scalable path toward agentic reasoning with retrieval. The code is available at https://github.com/dl-m9/InfoReasoner

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

Data-Driven Decoding of Russell's Circumplex Model of Affect

Affective computing increasingly relies on deep learning to represent emotions, yet latent spaces often remain opaque, high-dimensional black boxes. This paper investigates whether Transformers' embeddings recover the geometric regularities of Russell's circumplex model. We unify two complementary experiments testing the hypothesis that, after training models on text and speech, their resulting latent spaces encode a topology consistent with valence-arousal and reproduce human-like neighborhood relations. Specifically, we evaluate deep representations extracted from Transformer-based text (RoBERTa) and speech (wav2vec 2.0) encoders, along with a multimodal Transformer fusion architecture, across naturalistic datasets like MSP-Podcast and controlled LLM-generated stimuli. Our analysis reveals that multimodal fusion of text and audio yields perfect topological alignment with Russell's primary emotion ordering. Furthermore, in a zero-shot setting using generic text embeddings, projected fine-grained emotion terms fall close to their established human-mapped coordinates. Our contribution is a novel, data-driven framework for validating emotion models, demonstrating that Russell's circumplex structure is intrinsically encoded in the embeddings of these modalities rather than being solely an artifact of human labeling, thereby bridging the gap between psychological theory and representation learning.

15.
arXiv (CS.AI) 2026-06-16

Using AI in engineering education: a balancing act, driven by clear purpose

Authors:

arXiv:2606.16626v1 Announce Type: cross Abstract: Based on a questionnaire of 100 higher-education students, predominantly from engineering-related fields, and a critical review of recent literature, this chapter examines how students use and perceive Large Language Models (LLMs) in engineering education. Students primarily value LLMs for writing support, conceptual clarification, coding assistance, and brainstorming, while simultaneously expressing concerns about inaccuracies, bias, overreliance, academic integrity, and the burden of verification. Through an analysis of two dominant metaphors, namely LLMs as an "oracle" and as a "tutor," the chapter shows how these systems cultivate expectations of authority, expertise, and personalized learning that often exceed their actual capabilities. The chapter further argues that students' attachment to the promises of efficiency and personalized support reflects a form of "cruel optimism," where the perceived benefits of LLMs often depend on the very skills, vigilance, and expertise that students are still developing. Overall, the chapter argues for a purpose-driven and context-sensitive approach to AI integration in engineering education, emphasizing critical AI literacy, reflective assessment design, pedagogical caution, and consideration of broader ethical and environmental impacts.

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

Learning User Simulators with Turing Rewards

Learning to simulate human users in interactive settings could advance the training of agent assistants, evaluation of personalization systems, research in the social sciences, and more. Existing approaches generally do so by training a large language model (LLM) to match a single ground truth response, either by maximizing the log probability or by using a similarity reward. We instead propose {Turing-RL}: a Turing-Test-based reinforcement learning approach for training user simulator models. {Turing-RL} uses a discriminative Turing reward with an LLM judge to score how indistinguishable a generated response is from the real user's given the user's history, and the user simulator LLM learns to produce responses indistinguishable from what the user could have said with such rewards. Across two different domains–conversational chat and Reddit forum discussion–we find that {Turing-RL} consistently outperforms baseline methods on both LLM and human evaluation metrics. Our study suggests that optimizing for indistinguishability, rather than response matching, is effective for learning user simulators.

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

Tree-Structured Orthonormal Decomposition of the Aitchison Simplex

arXiv:2606.11646v1 Announce Type: new Abstract: Compositional data – vectors encoding relative proportions – arise across scientific domains, including ecology, geochemistry, and genomics. The features in these data often come with known hierarchical structure (e.g., taxonomies, phylogenies, ontologies), yet existing methods either ignore this structure, discard the intrinsic Aitchison geometry, are designed for binary trees, or yield incomplete coordinate systems. We describe PolyILR, a canonical orthonormal decomposition of the Aitchison tangent space aligned with any tree topology. Our construction defines a weighted local geometry at each internal node capturing full branching structure, then lifts these to a global orthonormal basis where every coordinate corresponds to a specific tree location. On microbiome and single-cell benchmarks, PolyILR yields stable, interpretable features and enables inference at multiscale tree resolution. We also establish a novel theoretical connection to softmax classifiers, suggesting possible applications to probabilistic modeling.

18.
arXiv (quant-ph) 2026-06-16

Quantum Algorithm for Open-System Battery Cathodes by Modeling Multiple Strongly Coupled Holstein Polarons with Chain-Mapped Caldeira-Leggett Dynamics

arXiv:2606.16017v1 Announce Type: new Abstract: Cathode lithiation occupies a chemical regime of tightly localized orbitals, narrow bandwidths, and strong electron-lattice coupling. The defining electrochemical observables (open-circuit voltage and differential capacity) are open-system, reservoir-equilibration quantities that closed-Hamiltonian quantum simulation cannot produce, set by exchange with electron, Li$^+$, and phonon baths. We present a fault-tolerant quantum algorithm that recovers them through a unitary chain-mapped Caldeira-Leggett embedding, rendering the baths Trotterizable. The resulting fourth-order Trotter step has a T-gate count polynomial in system size, validating its open-system dynamics against hierarchical equations of motion (HEOM) at strong coupling and the Lindblad limit at weak coupling. For single-carrier olivine LiFePO$_4$, a single voltage anchor on an otherwise DFT-fixed Hamiltonian places the differential-capacity peak within the $\pm5$ mV reproducibility of the experimental plateau. For multi-carrier spinel LiMn$_2$O$_4$, whose $1{:}1$ Mn$^{3+}$/Mn$^{4+}$ filling makes the inter-site Coulomb repulsion dynamically active, the same kernel yields a two-plateau voltage curve with a $125$ mV split, within $17\%$ of the observed $150$ mV. We deliver an end-to-end fault-tolerant resource estimate for such a multi-carrier, three-reservoir observable: $368$ logical qubits and $\sim3\times10^5$ T-gates per step, or $\sim1.7\times10^{12}$ T-gates for a full voltage curve (parallelizable over $\sim10^3$ trajectories), leaving the production-scale dynamical run as a milestone for future hardware. The same kernel reproduces macroscopic quantum coherence, two-band superconductivity, and the Mikheyev-Smirnov-Wolfenstein resonance without modification, placing dynamical battery chemistry and similar Hamiltonians within scope for fault-tolerant quantum simulation.

19.
bioRxiv (Bioinfo) 2026-06-11

Machine Learning-Guided Discovery of Bacterial-Selective Membrane-Active Compounds Reveals Mechanistic Bias in Antibiotic Training Datasets

The rise of antibiotic resistance necessitates the discovery of antibacterial compounds with novel mechanisms of action (MoAs). Recent machine learning approaches have shown promise in antibacterial compound discovery, but often identify derivatives of known antibiotic classes rather than mechanistically novel compounds. Previous approaches applied Tanimoto similarity filters at the end of screening pipelines, but this method has substantial drawbacks: Tanimoto similarity can be misleading in chemical space, and post-hoc filtering does not influence what activity models learn to prioritize. Here, we present a machine learning pipeline that addresses chemical novelty upfront by employing an XGBoost-based MoA classifier to explicitly prioritize compounds predicted to have mechanisms distinct from known antibiotic classes, combined with graph neural networks for antibacterial activity and toxicity prediction. Applied to the Zinc20 database, our approach successfully identified non-toxic antibacterial compounds structurally distinct from known antibiotics. Notably, the majority of these hits exhibited membrane-targeting activity with selectivity for bacterial cells over mammalian cells, suggesting potential for next-generation membrane-active antibiotics. However, we did not identify compounds with novel protein targets. Systematic analysis revealed that this limitation stems from mechanistic bias in training data rather than model architecture. Specifically, our activity model learned to preferentially score compounds similar to specific groups in the training data, thus overrepresenting certain MoA classes including membrane-active compounds. Even substantial model architecture and training data enhancements did not overcome this constraint. Our findings demonstrate that the primary bottleneck for discovering mechanistically novel antibiotics is the scarcity of diverse, mechanistically-annotated training data. This work provides both a methodological framework for mechanism-aware screening and critical insights into data requirements for genuinely novel antibiotic discovery.

20.
bioRxiv (Bioinfo) 2026-06-18

ScriptManager: a platform for scalable and reproducible high-resolution analysis of genomics datasets

Background: The growing diversity of genomic and epigenomic assays has driven a parallel expansion in data formats, analysis workflows, and figure-generation tools. However, tools for analyzing data and assembling publication-quality figures are often specialized to a specific assay, dramatically limiting their interoperability and reproducibility. Results: We present the v1.0 release of ScriptManager, a Java-based framework for modular and reproducible analysis and visualization workflows of genomics and epigenomics data. Unlike existing tools specialized for individual assay types, ScriptManager provides a unified and extensible framework for cross-assay visualization and workflow reproducibility. The v1.0 release adds novel analytical modules, GUI session logging, automated unit and integration testing, tutorials, and expanded documentation. It also integrates with the broader reproducibility ecosystem through Singularity containers, Anaconda packaging, and Galaxy XML wrappers. We demonstrate ScriptManager's TagPileup scaling from local single-core execution to a 10,305-job analysis distributed across the Open Science Grid (OSG), with the full workload completing in

21.
arXiv (CS.LG) 2026-06-12

Individual Control Barrier Functions-Guided Diffusion Model for Safe Offline Multi-Agent Reinforcement Learning

arXiv:2606.12640v1 Announce Type: new Abstract: Offline reinforcement learning allows control policies to be learned directly from data without online interaction, making it suitable for safety-critical tasks. Recent studies have applied diffusion models to offline reinforcement learning to leverage their strong capacity for modeling complex data distributions. However, existing approaches primarily focus on single-agent settings, leaving the safety challenges in multi-agent environments largely unexplored. In this work, we propose a safe offline multi-agent reinforcement learning algorithm that embeds neural individual control barrier functions into the diffusion model to enhance safety during trajectory generation, with control policies recovered through inverse dynamics. We evaluate our algorithm across diverse benchmarks, demonstrating substantial safety improvements while maintaining competitive rewards.

22.
arXiv (CS.AI) 2026-06-16

DualGauge: Automated Joint Security-Functionality Benchmarking of Specification-Only Code Generation by LLMs and Coding Agents

arXiv:2511.20709v2 Announce Type: replace-cross Abstract: Large language models (LLMs) and LLM-based coding agents are now used to generate code from natural-language specifications, yet ensuring such code is both functionally correct and secure remains a challenge. We present DualGauge, the first fully automated framework for jointly evaluating correctness and security of specification-only code generation, supported by DualGauge-Bench, a language-agnostic benchmark of 307 coding tasks each paired with functional and security tests derived from the same specification. Evaluating 10 representative LLMs across Python, C++, and JavaScript, we find that functional correctness substantially overestimates reliable code generation: even the strongest model remains below 15% joint security-functionality success in every language. Common model-side factors–scale, extended thinking, quantization, instruction tuning, and code specialization–do not reliably improve joint performance, suggesting secure-and-correct code generation does not simply emerge from stronger coding capability. Evaluation of 3 leading agentic coding systems (Codex, OpenHands, and Claude Code) shows that iterative scaffolding provides no advantage over direct (LLM-based) generation on specification-only tasks. A qualitative audit reveals failures concentrate at the output contract boundary and in guards that exist but are insufficient–patterns that only joint benchmarking reliably exposes.

23.
arXiv (CS.LG) 2026-06-11

Hybrid Iterative Neural Low-Regularity Integrator for Nonlinear Dispersive Equations

arXiv:2605.04853v2 Announce Type: replace Abstract: We propose HIN-LRI, a hybrid framework that augments a classical numerical solver with a neural operator trained to correct the solver's structured truncation error. A base low-regularity integrator provides a consistent first-order approximation to nonlinear dispersive PDEs, while a lightweight neural network, operating on a low-dimensional latent manifold, learns the residual defect that analytical methods cannot close. An explicit time-step scaling on the neural correction ensures that its Lipschitz contribution remains $\mathcal{O}(\tau)$, yielding a Gronwall stability factor bounded uniformly in the step size and independent of the spatial resolution. The network is trained end-to-end through a solver-in-the-loop objective that unrolls the full iteration and penalises trajectory error in a Bourgain-type norm, aligning learning with multi-step solver dynamics rather than isolated one-step targets. Under stated assumptions, the global error satisfies $C(\varepsilon_{net}+\delta)\,\tau^\gamma\ln(1/\tau)$, where $\varepsilon_{net}$ measures the network approximation quality and $\delta$ the training shortfall. Experiments on three dispersive benchmarks with rough data show that HIN-LRI improves accuracy over analytical integrators, splitting methods, and neural PDE surrogates, with stable spatial refinement, effective out-of-distribution transfer, and modest online overhead.

24.
arXiv (CS.CL) 2026-06-16

CoBit: Language Modeling with Bitstream Diffusion

Diffusion language models (DLMs) promise parallel, order-agnostic generation, but on standard benchmarks they have historically lagged behind autoregressive models in sample quality and diversity. Recent continuous flow and diffusion approaches have narrowed this gap. In this work, we further close the autoregressive gap by modeling text as a continuous diffusion process over fixed-width binary bitstreams. We refer to the resulting model as CoBit (Continuous Bitstream Diffusion). Our approach represents semantic tokens as analog bit sequences and uses a matched-filter residual parameterization to isolate contextual learning from analytic independent-bit posteriors. Crucially, we adopt a stochastic sampler that applies Langevin-type corrections gated by the entropy-rate profile, concentrating stochasticity in high-information regions while remaining nearly deterministic elsewhere. On LM1B, our 130M-parameter model reaches a generative perplexity (GenPPL) of 59.76 at matched real-data entropy (4.31) using 256 neural function evaluations (NFEs), outperforming prior DLM baselines and reaching the autoregressive reference. On OpenWebText (OWT), our sampler establishes a new continuous-DLM Pareto frontier, achieving GenPPL 27.06 at entropy 5.26 using 4x fewer steps than previous 1024-NFE baselines. Scaling the same recipe to a 462M-parameter model (CoBit-M) further improves the OWT GenPPL-entropy frontier over the 130M model (CoBit-S) and over medium-scale continuous and discrete DLM baselines, reaching GenPPL 19.5 at entropy 5.40, near real-data entropy (5.44), and approaching pretrained GPT-2 Medium over the high-quality region. As an additional benefit, bitstream diffusion removes the O(V) vocabulary scaling bottleneck of standard DLMs: by predicting O(log V) bitwise logits via semantic bit-patching, it lowers memory and raises throughput, a scalable paradigm as vocabulary sizes grow.

25.
arXiv (CS.LG) 2026-06-11

Reinforcement Learning with Action-Triggered Observations

arXiv:2510.02149v2 Announce Type: replace Abstract: We introduce Action-Triggered Sporadically Traceable Markov Decision Processes (ATST-MDPs), a reinforcement learning framework for partial observability in which full state observations occur stochastically at each step, with probability determined by the chosen action. We derive Bellman equations tailored to this setting and establish the existence of an optimal policy. Exploiting the fact that sporadic observations reveal the full state, we provide an equivalent formulation in which agents commit to action-sequences between consecutive observations. Under the linear MDP assumption, we show that the value function over such action-sequences admits a linear representation in a finite-dimensional feature map, enabling standard regression-based methods. As an application, we derive ATST-LSVI-UCB, an optimistic algorithm achieving regret $\widetilde{O}(\sqrt{Kd^3(1-\gamma)^{-3}})$ for episodic learning with geometrically distributed horizons, where $K$ is the number of episodes, $d$ the feature dimension, and $\gamma$ the discount factor (episode continuation probability), matching the known rate for linear MDPs with full observability.