AI is transforming life sciences research at unprecedented speed, accelerating discovery across protein structure prediction, genome modeling, and drug development (Jumper et al., 2021; Mak et al., 2024). Yet this rapid advancement, coupled with the open science movement, introduces significant dual-use research concerns that have received limited empirical scrutiny. Here we present the first systematic analysis of dual-use research of concern (DURC) content on open preprint servers. We screened ~52,000 bioRxiv preprints (2024-2025) using a hybrid pipeline of lexical filtering and large language model (LLM) evaluation, scoring metadata across nine DURC, three PEPP, and five governance categories aligned with U.S. and Australia Group oversight frameworks. Our analysis reveals that dual-use-adjacent knowledge is routinely present in openly accessible titles and abstracts, often exceeding established risk thresholds even in studies with legitimate public health objectives. While this mapping captures surface-level information diffusion, it does not measure operational capability, downstream misuse potential, or the substantial technical and biosafety barriers that constrain harmful application. We argue that institutional review processes, funding requirements, and preprint platform policies must evolve to incorporate proactive, metadata-level monitoring without compromising scientific transparency. Ultimately, harmonizing controlled-access mechanisms for high-risk methodologies with open summaries of scientific contributions offers a pragmatic framework for governing AI-accelerated biology at scale.

We study inference in stochastic block models (SBMs) through the lens of optimal transport (OT). We first establish that maximum likelihood variational inference (MLVI) can be interpreted as a semi-relaxed Gromov-Wasserstein (srGW) projection with entropic regularization. While this formulation yields accurate clustering, the entropic regularization prevents transport plans to be sparse, hindering intrinsic model selection. Consequently, we investigate unregularized srGW estimators, and prove that they consistently recover both the SBM connectivity matrix and latent cluster assignments in the asymptotic regime. However, this asymptotic property does not translate into reliable model selection in finite samples, and calls for additional mechanisms to promote sparsity in the inferred cluster proportions. We empirically show that such a regularized formulation yields estimators that simultaneously recover model parameters and select the number of clusters in a single optimization problem, thereby avoiding costly grid search or heuristic model selection procedures.

Deploying Scientific Machine Learning surrogates in industrial CFD workflows requires adapting pretrained models to new vehicle families without large datasets; yet whether geometric representations learned by a geometry encoder transfer to topologically distinct shapes remains unvalidated. We address this through leave-one-family-out experiments on a 61.47M-parameter Transformer surrogate (AB-UPT) pretrained on four vehicle families (411 external aerodynamics cases) and adapted to the held-out fifth with only 20 samples. Three strategies are compared: Full Fine-Tuning (FFT), Lightweight Fine-Tuning (LFT), and Low-Rank Adaptation (LoRA). The central finding is that pretrained geometry encoders learn transferable representations, but the adaptation mechanism determines whether they can be exploited. FFT destabilizes as 61.47M unconstrained parameters overfit to 20 samples (R^2=0.40); LFT fails because the frozen encoder cannot represent unseen shapes (R^2<0). LoRA resolves both: rank-constrained adapters injected into all layers regularize the loss landscape while preserving pretrained features, achieving R^2=0.85+/-0.02 across all five families with 50% lower force RMSE than FFT and 28% lower pointwise field errors. LoRA also outperforms from-scratch training using 3x more target-family data, eliminating the need for large per-family datasets. These results recast LoRA from a memory-saving convenience into a convergence enabler for geometry transfer: a shared backbone paired with lightweight per-family adapters trainable in hours from minimal data.

Large language model (LLM) serving creates environmental impacts beyond carbon and water, including ecosystem damage through biodiversity-related pathways. We present BIRDS, a framework for Biodiversity Impact of Request-Driven LLM Serving. BIRDS defines request-level functional units, quantifies operational and embodied biodiversity impact, and introduces Quality-Normalized Biodiversity Impact (QNBI) to jointly analyze ecological impact and response quality. Across diverse workloads, models, GPUs, and regions, BIRDS reveals that biodiversity impact accumulates at scale and exposes actionable quality-aware serving tradeoffs.

Estimating how an outcome responds to a continuous treatment (the Average Dose-Response Function, or ADRF) is a core causal-inference primitive. However, when outcomes possess heavy tails, standard robust double machine learning (DML) deliberately suppresses these extremes to stabilize the bulk average. In high-stakes settings, such as financial returns or climate losses, this omitted 1-in-1000 extreme event is the actual target quantity. Furthermore, current methods that read the tail from a model's residuals suffer from circular dependence, causing tail shape inferences to shift drastically based solely on whether the core estimator is switched between Huber and Welsch. The research proposes an ADRF estimator that emits a structured tail-shape output alongside the standard point estimate. Its tail diagnostic (PDHTE+JK) evaluates the per-treatment tail shape from the outcome centered by a pilot median, successfully breaking the circular dependence and rendering the diagnostic invariant to the choice of core method. The output encompasses four treatment-conditional quantities: tail shape $\hatξ(t)$, deep-tail return levels $\hat{Q}_α(t)$, conditional shortfalls $\hat{S}_α(t)$, the recovered mean ADRF, and an explicit refusal mechanism that declines extrapolation when extreme-value modeling is unsupported by the data. Compared to kernel-weighted quantile regression (QR), the proposed estimator reduces deep-tail ($α=0.001$) return-level MAE by 11% and conditional-shortfall MAE by 25.5% across a heavy-tailed panel. It also achieves a 20-29% MAE reduction in sample-scarce regimes ($n\le2000$). On freMTPL2 motor-insurance claims, it successfully triggered an explicit extrapolation refusal on the log-claim scale, which neither QR nor loss-only DML can produce.

Telling an LLM to "be enthusiastic" raises its sycophancy rate from 30\% to 50\% on a lightly-aligned model, but has zero effect on a strongly-aligned one. We define this gap as the alignment floor, $Δ_{\text{floor}}(m)=\max_pS(m,p)-\min_pS(m,p)$, the range of sycophancy rates a model produces across persona conditions, and treat sycophancy as a persona-conditional property rather than a fixed model property. Pluralistic AI relies on behavioral adaptation via persona prompts like "be creative" or "be thorough", which let systems respect diverse user values and communication styles; the safety question is how much customization a given model can absorb before its truthfulness shifts. We present a controlled case study contrasting a strongly-aligned RLHF + Constitutional-AI model (Claude Sonnet 4.6) with a more lightly-aligned model (Amazon Nova Lite), spanning seven persona conditions and five tasks for 1800 total runs. An existence-pair result motivates per-model auditing: there is at least one strongly-aligned model with $Δ_{\text{floor}}=5$pp (within 5pp of the 15\% control rate) and at least one lightly-aligned model with 45pp (5\%--50\% range). On the lightly-aligned model, all five Big Five personas increase sycophancy over control, and counterintuitively Agreeableness produces the smallest increase, not the largest. The single largest effect in the study is constructive: a Skeptic persona reduces sycophancy by 25pp on the lightly-aligned model, and is the only persona that instructs resistance against user claims rather than engagement with them, suggesting a directionality account. Cross-model transfer of persona effects is near-zero, so persona-alignment testing must be per-model. We propose $Δ_{\text{floor}}$ as a deployment-time audit metric: measure it on a small persona panel before deploying persona customization.

Early prediction of respiratory failure is critical for timely clinical intervention in intensive care units. Existing electronic health record (EHR)-based models can continuously monitor physiologic deterioration, but they may not fully capture pulmonary pathophysiology reflected in chest radiographs (CXRs). In this study, we ask whether CXR information improves prospective prediction of invasive mechanical ventilation beyond EHR signals alone. We develop a gated multimodal framework that integrates structured EHR time-series data with CXR foundation-model representations. The gating module adaptively controls the contribution of imaging features based on patient-specific clinical context, allowing the model to selectively rely on imaging information when it is informative. We prospectively evaluate the framework for predicting invasive mechanical ventilation within 24 hours in ICU patients and compare it with an established EHR-only model (Ventio), physician predictions obtained at matched clinical time points, and alternative multimodal variants. The gated multimodal models achieved higher discrimination than the EHR-only baseline, with AUROC values of 0.860 and 0.858 using REMEDIS and MedInsight CXR representations, respectively, compared with 0.752 for Ventio. Relative to physician predictions, the multimodal framework substantially improved sensitivity while maintaining favorable specificity. Compared with the EHR-only model, multimodal integration increased specificity and positive predictive value, suggesting that CXR information can refine risk estimation in selected patients. These findings support adaptive multimodal fusion as a practical strategy for incorporating imaging into prospective respiratory failure prediction.

Automated theorem proving systems built on Lean 4 increasingly rely on parallel tactic search over partially specified proofs, such as those generated by Draft-Sketch-Prove (DSP) pipelines. In current systems, each search branch reconstructs a proof state by re-running elaboration, leading to substantial per-branch overhead. In Lean 4 with Mathlib, this cost has two components: (1) import loading, which deserializes pre-compiled libraries (~60 s per branch); and (2) theorem-body elaboration, which re-checks the theorem context up to the target goal (estimated 18-735 s depending on proof complexity). Together, these account for >99% of per-branch wall time, making portfolio-based search impractical at scale. We observe that this overhead arises from a mismatch between the structure of proof search and its execution model: branching is implemented via repeated reconstruction of proof states rather than direct reuse. To address this, we introduce proof-state snapshotting, which captures the elaborated proof state once and reuses it across branches via a small extension to the Lean 4 language server. Across 48 miniF2F-v2 problems (45 prove-phase benchmarks and 3 full end-to-end runs), our approach achieves a 5.6-50x wall-time speedup over the standard fallback (average 14x, median 9.7x). Speedup increases with the number of proof branches. Our method is orthogonal to import-level caching (e.g., Kimina Lean Server), which avoids import loading but not theorem-body elaboration. The patched Lean binary and the Snapshot-DSP pipeline will be released as open source upon publication.

Single-cell trajectory inference from destructive time-course snapshots is fundamentally ill-posed: neither cross-time cell correspondences nor continuous trajectories are observed, so the snapshot distributions alone do not uniquely determine the underlying dynamics. Existing optimal transport and flow-based methods typically couple cells by Euclidean proximity at observed clock times, which can misalign trajectories when development is asynchronous and cells sampled at the same experimental time occupy different latent pseudotime stages. We propose PACE, a trajectory inference framework that recovers geometry-consistent continuous transport dynamics from destructive time-course snapshots through three coupled components. First, PACE constructs a state- and time-dependent anisotropic Riemannian metric that assigns low transport cost along locally supported tangent directions while penalizing normal velocity components. Second, it alternates between refining cross-time couplings under the induced path-action cost and fitting endpoint-preserving neural bridges between adjacent snapshots. Third, it distills the learned bridge dynamics into a global continuous-time velocity field over cellular states. Across seven controlled and biological datasets covering nine held-out reconstruction experiments, PACE achieves the strongest overall reconstruction performance, reducing MMD, Wasserstein-1 distance, and Wasserstein-2 distance by 23.7% on average relative to the strongest competing baseline. PACE also improves RNA-velocity alignment by 15.4% on an embryoid body differentiation benchmark, without requiring explicit cell pairing, lineage tracing, or RNA-velocity supervision during training. Code is available at https://github.com/AI4Science-WestlakeU/PACE.

Approximate Bayesian inference typically revolves around computing the posterior parameter distribution. In practice, however, the main object of interest is often a model's predictions rather than its parameters. In this work, we propose to bypass the parameter posterior and focus directly on approximating the posterior predictive distribution. We achieve this by drawing inspiration from self-training within self-supervised and semi-supervised learning. Essentially, we quantify a Bayesian model's predictive uncertainty by refitting on self-predicted data. The idea is strikingly simple: If a model assigns high likelihood to self-predicted data, these predictions are of low uncertainty, and vice versa. This yields a deterministic, sampling-free approximation of the posterior predictive. The modular structure of our Self-Supervised Laplace Approximation (SSLA) further allows us to plug in different prior specifications, enabling classical Bayesian sensitivity (w.r.t. prior choice) analysis. In order to bypass expensive refitting, we further introduce an approximate version of SSLA, called ASSLA. We study (A)SSLA both theoretically and empirically in regression models ranging from Bayesian linear models to Bayesian neural networks. Across a wide array of regression tasks with simulated and real-world datasets, our methods outperform classical Laplace approximations in predictive calibration while remaining computationally efficient.

This paper shows how diffusion language models (DLMs) can be used as effective and efficient retrievers. Existing DLM-based retrievers (e.g., DiffEmbed) follow BERT-style encoding, representing each query or passage as a single mean-pooled vector. This ignores how DLMs are trained to generate responses through masked-position prediction under bidirectional attention, a capability that can provide stronger retrieval signals. We propose DiffRetriever, which uses the DLM's native masked-position prediction directly for retrieval. For each query or passage, DiffRetriever appends one or more masked positions, using the outputs as retrieval representations in a single forward pass. With one masked position, single-representation DiffRetriever already improves over DiffEmbed on the same backbones. DiffRetriever also naturally extends to multi-representation retrieval: DLMs process multiple masked positions jointly, enabling ColBERT-style fine-grained matching with little additional encoding latency. In autoregressive LLM retrievers, the same multi-representation strategy requires sequential decoding and therefore incurs much higher latency. DiffRetriever obtains the strongest aggregate effectiveness within our matched comparison, outperforming DiffEmbed, PromptReps, and RepLLaMA. Masked-position counts selected on training data transfer well across datasets, while per-query variation suggests headroom for adaptive allocation. Code is available at https://github.com/ielab/diffretriever.

Neural networks can be trained to learn task-relevant representations from data. Understanding how these networks make decisions falls within the Explainable AI (XAI) domain. This paper proposes to study an XAI topic: uncovering the unknown organisation in the representations, particularly those a speaker recognition network learns from utterances, for recognising speaker identity. Past studies have employed algorithms (e.g. K-means) to analyse how network representations can be naturally organised into independent clusters in different ways, i.e., to analyse flat clustering phenomena within the space defined by these representations, referred to as the network representation space. In contrast, this work applies two algorithms, Single-Linkage Clustering (SLINK) and Hierarchical Density-Based Spatial Clustering of Applications with Noise (HDBSCAN), to analyse how representations form hierarchical clusters in different ways, i.e., to analyse hierarchical clustering phenomena within the network representation space. To further understand these hierarchical clustering phenomena, we propose a new algorithm termed Hierarchical Cluster-Class Matching (HCCM). HCCM provides a semantic interpretation for the hierarchical clusters produced by SLINK and HDBSCAN by matching them to predefined semantic classes. Through this process, some clusters are interpreted as individual semantic classes (e.g. male), whereas others are interpreted as conjunctions of individual semantic classes (e.g. female and Ireland). In addition, we develop a new metric, the Liebig score, to quantify how well a cluster matches a semantic class, which helps identify the factor that most strongly limits each match.

Symbolic regression aims to recover closed-form expressions from numerical data, but in differentiable symbolic regression the recovered expression depends not only on the grammar but also on the fixed architecture through which variables are routed during training. This is relevant to signal-processing settings in which closed-form models and interpretable nonlinear structure are useful. This architecture-specific effect has rarely been isolated directly, because existing comparisons often vary architecture together with operator family, grammar, or search procedure. Three depth-3 architectures are compared across twenty-four operator--shape--leaf combinations, holding operator family, grammar, and training protocol fixed as far as possible while varying the variable-routing architecture. Recovery changes from $0/64$ to $64/64$ trials on the same target under an architecture-plus-native-training-protocol comparison. The best architecture on one target is the worst on another, and trees with two equal-depth subtrees fail in every configuration tested ($0/3{,}776$). As a proof-of-concept mitigation, a small architecture set is trained and the hardened expression with the lowest held-out RMSE is selected. On the jointly-run subset, this improves recovery from $34.4\%$ for the only architecture present in all three configurations to $50.1\%$. On a Shockley diode target, the validation selector recovers cases missed by that baseline architecture, which by itself recovers $0/32$ seeds. Since the jointly-run subset contains only three configurations, the selector result is evidence that validation-based architecture selection is promising, not a complete benchmark. These results support treating architecture as a measurable design variable that should be reported, stress-tested, and selected using held-out validation rather than fixed a priori.

Future spacecraft operations require autonomy that can interpret high-level mission intent while preserving safety. However, existing trajectory optimization still relies heavily on expert-crafted formulations and does not support intent-conditioned decision-making. This paper proposes an intent-aligned spacecraft guidance framework that links high-level reasoning and safe trajectory optimization through explicit intermediate abstractions, based on behavior sequences and waypoint constraints. A foundation model first predicts an intent-aligned behavior plan, a waypoint generation model then converts it into waypoint constraints, and the safe trajectory is computed via optimization. This decomposition enables scalable supervision without sacrificing safety. Numerical experiments in close-proximity operation scenarios demonstrate that the proposed pipeline achieves over 90\% SCP convergence and yields a $1.5\times$ higher rate of generating trajectories that satisfy the top intent-prioritized performance criteria than heuristic decision-making. These results support the use of intermediate behavior abstraction as a practical interface between foundation-model reasoning and safety-critical onboard spacecraft autonomy.

We study the problem of estimating the effect function for a continuous treatment, which maps each treatment value to a population-averaged outcome. A central challenge in this setting is confounding: treatment assignment often depends on covariates, creating selection bias that makes direct regression of the response on treatment unreliable. To address this issue, we propose a two-stage kernel ridge regression method. In the first stage, we learn a model for the response as a function of both treatment and covariates; in the second stage, we use this model to construct pseudo-outcomes that correct for distribution shift, and then fit a second model to estimate the treatment effect. Although the response varies with both treatment and covariates, the induced effect function obtained by averaging over covariates is typically much simpler, and our estimator adapts to this structure. Our optimal learning bounds are achieved without estimating the conditional treatment density, thereby bypassing a major bottleneck in existing methods. Furthermore, we introduce a fully data-driven model selection procedure that achieves provable adaptivity to both the unknown degree of overlap and the spectral decay of the underlying kernel.

This paper studies continuous-time stochastic control problems whose controlled states are fully non-Markovian and depend on unknown model parameters. Such problems arise naturally in path-dependent stochastic differential equations, rough-volatility hedging, and systems driven by fractional Brownian motion. Building on the discrete skeleton approach developed in earlier work, we propose a Monte Carlo learning methodology for the associated embedded backward dynamic programming equation. Our main contribution is twofold. First, we construct explicit dominating training laws and Radon--Nikodym weights for several representative classes of non-Markovian controlled systems. This yields an off-model training architecture in which a fixed synthetic dataset is generated under a reference law, while the dynamic programming operators associated with a target model are recovered by importance sampling. Second, we use this structure to design an adaptive update mechanism under parametric model uncertainty, so that repeated recalibration can be performed by reweighting the same training sample rather than regenerating new trajectories. For fixed parameters, we establish non-asymptotic error bounds for the approximation of the embedded dynamic programming equation via deep neural networks. For adaptive learning, we derive quantitative estimates that separate Monte Carlo approximation error from model-risk error. Numerical experiments illustrate both the off-model training mechanism and the adaptive importance-sampling update in structured linear-quadratic examples.

Skill-based agent systems tackle complex tasks by composing reusable skills, improving modularity and scalability while introducing a largely unexamined security attack surface. We propose SkillTrojan, a backdoor attack that targets skill implementations rather than model parameters or training data. SkillTrojan embeds malicious logic inside otherwise plausible skills and leverages standard skill composition to reconstruct and execute an attacker-specified payload. The attack partitions an encrypted payload across multiple benign-looking skill invocations and activates only under a predefined trigger. SkillTrojan also supports automated synthesis of backdoored skills from arbitrary skill templates, enabling scalable propagation across skill-based agent ecosystems. To enable systematic evaluation, we release a dataset of 3,000+ curated backdoored skills spanning diverse skill patterns and trigger-payload configurations. We instantiate SkillTrojan in a representative code-based agent setting and evaluate both clean-task utility and attack success rate. Our results show that skill-level backdoors can be highly effective with minimal degradation of benign behavior, exposing a critical blind spot in current skill-based agent architectures and motivating defenses that explicitly reason about skill composition and execution. Concretely, on EHR SQL, SkillTrojan attains up to 97.2% ASR while maintaining 89.3% clean ACC on GPT-5.2-1211-Global.

Obtaining high-quality labels is costly, whereas unlabeled covariates are often abundant, motivating semi-supervised inference methods with reliable uncertainty quantification. Prediction-powered inference (PPI) leverages a machine-learning predictor trained on a small labeled sample to improve efficiency, but it can lose efficiency under model misspecification and suffer from coverage distortions due to label reuse. We introduce Machine-Learning-Assisted Generalized Entropy Calibration (MEC), a cross-fitted, calibration-weighted variant of PPI. MEC improves efficiency by reweighting labeled samples to better align with the target population, using a principled calibration framework based on Bregman projections. This yields robustness to affine transformations of the predictor and relaxes requirements for validity by replacing conditions on raw prediction error with weaker projection-error conditions. As a result, MEC attains the semiparametric efficiency bound under weaker assumptions than existing PPI variants. Across simulations and a real-data application, MEC achieves near-nominal coverage and tighter confidence intervals than CF-PPI and vanilla PPI.

Large Language Models (LLMs) are powerful tools for answering user queries, yet they remain highly vulnerable to jailbreak attacks. Existing guardrail methods typically rely on internal features or textual responses to detect malicious queries, which either introduce substantial latency or suffer from randomness in text generation. To overcome these limitations, we propose SelfGrader, a lightweight guardrail method that formulates jailbreak detection as a numerical grading problem using anchored token-level logits. Specifically, SelfGrader evaluates the safety of a user query within a compact set of numerical tokens (NTs) (e.g., 0-9) and interprets their logit distribution as an internal safety signal. To align these signals with the target safety rubric, SelfGrader constructs Probably Approximately Correct-guided ICL anchor examples and introduces a dual-perspective scoring rule that considers both the maliciousness and benignness of the query, yielding a stable and interpretable score that reflects harmfulness and reduces the false positive rate simultaneously. Extensive experiments across diverse jailbreak benchmarks, adaptive attacks, benign prompt benchmarks, multiple LLMs, and state-of-the-art guardrail baselines demonstrate that SelfGrader achieves strong robustness with low false positive rates, memory overhead, and latency.

Retrieval-Augmented Generation (RAG) enables large language models to use external knowledge, but outsourcing the RAG service raises privacy concerns for both data owners and users. Privacy-preserving RAG systems address these concerns by performing secure top-$k$ retrieval, which is typically implemented using secure sorting to identify relevant documents. However, existing systems face challenges supporting arbitrary $k$ due to their inability to change $k$, new security issues, and in particular, efficiency degradation with large $k$. This is a significant limitation because applications such as finance, law, and healthcare require a $k$ that is large enough to cause huge overhead for existing systems. Also, modern long-context models generally achieve higher accuracy with larger retrieval sets. We propose P$^2$RAG, an efficient privacy-preserving RAG service that supports arbitrary top-$k$ retrieval. Unlike existing systems, P$^2$RAG avoids sorting candidate documents. Instead, it uses an interactive bisection method to determine the set of top-$k$ documents. For security, P$^2$RAG uses secret sharing on two semi-honest non-colluding servers to protect the data owner's database and the user's prompt. It enforces restrictions and verification to defend against malicious users and tightly bounds the information leakage of the database. The experiments show that P$^2$RAG is 3--300$\times$ faster than the state-of-the-art PRAG for $k = 16$--$1024$.

Publicly available full-field digital mammography (FFDM) datasets remain limited in size, clinical annotations, and vendor diversity, hindering the development of robust models. We introduce LUMINA, a curated, multi-vendor FFDM dataset that explicitly encodes acquisition energy and vendor metadata to capture clinically relevant appearance variations often overlooked in existing benchmarks. This dataset contains 1824 images from 468 patients (960 benign, 864 malignant), with pathology-confirmed labels, BI-RADS assessments, and breast-density annotations. LUMINA spans six acquisition systems and includes both high- and low-energy imaging styles, enabling systematic analysis of vendor- and energy-induced domain shifts. To address these variations, we propose a foreground-only pixel-space alignment method (''energy harmonization'') that maps images to a low-energy reference while preserving lesion morphology. We benchmark CNN and transformer models on three clinically relevant tasks: diagnosis (benign vs. malignant), BI-RADS classification, and density estimation. Two-view models consistently outperform single-view models. EfficientNet-B0 achieves an AUC of 93.54% for diagnosis, while Swin-T achieves the best macro-AUC of 89.43% for density prediction. Harmonization improves performance across architectures and produces more localized Grad-CAM responses. Overall, LUMINA provides (1) a vendor-diverse benchmark and (2) a model-agnostic harmonization framework for reliable and deployable mammography AI.

Stacked intelligent metasurfaces (SIMs) have recently emerged as a powerful wave-domain technology that enables multi-stage manipulation of electromagnetic signals through multilayer programmable architectures. While SIMs offer unprecedented degrees of freedom for enhancing physical-layer security, their extremely large number of meta-atoms leads to a high-dimensional and strongly coupled optimization space, making conventional design approaches inefficient and difficult to scale. Moreover, existing deep reinforcement learning (DRL) techniques suffer from slow convergence and performance degradation in dynamic wireless environments with imperfect knowledge of passive eavesdroppers. To address these challenges, we propose a hybrid quantum proximal policy optimization (QPPO) framework for SIM-assisted secure communications that jointly optimizes transmit power allocation and SIM phase shifts to maximize the average secrecy rate under power and quality-of-service constraints. Specifically, a parameterized quantum circuit is embedded into the actor network, forming a hybrid classical-quantum policy architecture that enhances policy representation capability and exploration efficiency in high-dimensional continuous action spaces. Extensive simulations demonstrate that the proposed Q-PPO scheme consistently outperforms DRL baselines, achieving approximately 15% higher secrecy rates and 30% faster convergence under imperfect eavesdropper channel state information. These results establish Q-PPO as a powerful optimization paradigm for SIM-enabled secure wireless networks.

Feature-importance methods show promise in transforming machine learning models from predictive engines into tools for scientific discovery. However, due to data sampling and algorithmic stochasticity, expressive models can be unstable, leading to inaccurate variable importance estimates and undermining their utility in critical biomedical applications. Although ensembling offers a solution, deciding whether to explain a single ensemble model or aggregate individual model explanations is difficult due to the nonlinearity of importance measures and remains largely understudied. Our theoretical analysis, developed under assumptions accommodating complex state-of-the-art ML models, reveals that this choice is primarily driven by the model's excess risk. In contrast to prior literature, we show that ensembling at the model level provides more accurate variable-importance estimates, particularly for expressive models, by reducing this leading error term. We validate these findings on classical benchmarks and a large-scale proteomic study from the UK Biobank.

Multi-agent large language model (LLM) systems increasingly consist of agents that observe and respond to one another's outputs. While value alignment is typically evaluated for isolated models, how value perturbations propagate through agent interactions remains poorly understood. We present ValueFlow, a perturbation-based framework that measures value drift in multi-agent systems via a 56-value valuation dataset derived from the Schwartz Value Survey, with agent value orientations scored using an LLM-as-a-judge protocol. ValueFlow decomposes value drift into agent-level response behavior and system-level structural effects, captured by two metrics: \b{eta}-susceptibility, an agent's sensitivity to perturbed peer value signals, and system susceptibility (SS), the effect of node-level perturbations on final system outputs.Experiments span across value dimensions, backbones, personas, and topologies, showing that susceptibility varies sharply across values and is strongly shaped by interaction structure, indicating that value alignment in multi-agent systems is a system-level property, not just an agent-level one. ValueFlow thus provides a principled basis for auditing and mitigating value propagation in deployed multi-agent systems.

Synchronization over the special Euclidean group SE(3) aims to recover absolute poses from noisy pairwise relative transformations and is a core primitive in robotics and 3D vision. Standard approaches often require multi-step heuristic procedures to recover valid poses, which are difficult to analyze and typically lack theoretical guarantees. This paper adopts a dual quaternion representation and formulates SE(3) synchronization directly over the unit dual quaternion. A two-stage algorithm is developed: A spectral initializer computed via the power method on a Hermitian dual quaternion measurement matrix, followed by a dual quaternion generalized power method (DQGPM) that enforces feasibility through per-iteration projection. The estimation error bounds are established for spectral estimators, and DQGPM is shown to admit a finite-iteration error bound and achieves linear error contraction up to an explicit noise-dependent threshold. Experiments on synthetic benchmarks and real-world multi-scan point-set registration demonstrate that the proposed pipeline improves both accuracy and efficiency over representative matrix-based methods.

We consider max-min and min-max problems with objective functions that are possibly non-smooth, submodular with respect to the minimiser and concave with respect to the maximiser. We investigate the performance of a zeroth-order method applied to this problem. The method is based on the subgradient of the Lovász extension of the objective function with respect to the minimiser and based on Gaussian smoothing to estimate the smoothed function gradient with respect to the maximiser. In expectation sense, we prove the convergence of the algorithm to an $ε$-saddle point in the offline case. Moreover, we show that, in the expectation sense, in the online setting, the algorithm achieves $O(\sqrt{N\bar{P}_N})$ online duality gap, where $N$ is the number of iterations and $\bar{P}_N$ is the path length of the sequence of optimal decisions. The complexity analysis and hyperparameter selection are presented for all the cases. The theoretical results are illustrated via numerical examples.

Mathematical programming is widely employed across various sectors - such as logistics, energy, and workforce planning - to model and solve industrial optimisation problems, but its use requires substantial domain expertise. Large language models offer a promising way to translate natural-language problem descriptions into optimisation models, yet existing approaches are costly and generally produce models written in general-purpose computer code (e.g. Python), which can be difficult to inspect, validate, and reuse. In this work, we introduce SyntAGM, a system that generates optimisation models in a readable algebraic modelling language through an iterative generate-compile-assess-revise loop. SyntAGM leverages PyOPL, an OPL-like modelling language compiler designed to provide actionable feedback for iterative model repair. To obtain a valid PyOPL model that matches the problem description, SyntAGM mobilises compiler feedback and an LLM-based alignment judge. In addition, it combines in-context exposure to the target language grammar, and few-shot retrieval of modelling exemplars. Across multiple benchmarks, SyntAGM achieves a more favourable cost-quality trade-off compared to established prompting baselines.

Conventional Sequential Recommender Systems (SRS) typically assign unique hash IDs (HID) to construct item embeddings, which mainly capture collaborative signals from historical user-item interactions. However, such embeddings are vulnerable in long-tail scenarios where most items are rarely consumed. Recent methods that incorporate auxiliary information often face noisy collaborative sharing from co-occurrence signals or semantic homogeneity caused by flat dense embeddings. In contrast, Semantic IDs (SID), with their support for code sharing and multi-granular semantic modeling, offer a promising alternative. Nevertheless, SID-based methods are hindered by a collaborative overwhelming phenomenon: commonly adopted quantization mechanisms compromise the identifier uniqueness needed to model head items, resulting in a performance trade-off between head and tail items. To address this challenge, we propose H2Rec, a novel framework that harmonizes SID and HID. We design a dual-branch modeling architecture that simultaneously captures the multi-granular semantics of SID while preserving the unique collaborative identity provided by HID. Moreover, we introduce a dual-level alignment strategy to bridge the two representations, enabling effective knowledge transfer and robust preference modeling. Extensive offline experiments on three public benchmarks and online experiments on a large-scale commercial platform demonstrate that H2Rec achieves a better balance between head and tail recommendation quality and consistently outperforms existing baselines.

Topologically ordered states are among the most interesting quantum phases of matter that host emergent quasi-particles having fractional charge and obeying fractional quantum statistics. Theoretical study of such states is however challenging owing to their strong-coupling nature that prevents conventional mean-field treatment. Here, we demonstrate that an attention-based deep neural network provides an expressive variational wavefunction that discovers fractional Chern insulator ground states purely through energy minimization without prior knowledge and achieves remarkable accuracy. We introduce an efficient method to extract ground state topological degeneracy -- a hallmark of topological order -- from a single optimized real-space wavefunction in translation-invariant systems by decomposing it into different many-body momentum sectors. Our results establish neural network variational Monte Carlo as a versatile tool for discovering strongly correlated topological phases.

We introduce Bayesian Information-Theoretic Sampling for hierarchical GAussian Process Surrogates (BITS for GAPS), a framework enabling information-theoretic experimental design of Gaussian process-based surrogate models. Unlike standard methods, which use fixed or point-estimated hyperparameters in acquisition functions, our approach propagates hyperparameter uncertainty into the sampling criterion through Bayesian hierarchical modeling. In this framework, a latent function receives a Gaussian process prior, while hyperparameters are assigned additional priors to capture the modeler's knowledge of the governing physical phenomena. Consequently, the acquisition function incorporates uncertainties from both the latent function and its hyperparameters, ensuring that sampling is guided by both data scarcity and model uncertainty. We further establish theoretical results in this context: a closed-form approximation and a lower bound of the posterior differential entropy. We demonstrate the framework's utility for hybrid modeling with a vapor-liquid equilibrium case study. Specifically, we build a surrogate model for latent activity coefficients in a binary mixture. We construct a hybrid model by embedding the surrogate into an extended form of Raoult's law. This hybrid model then informs distillation design. This case study shows how partial physical knowledge can be translated into a hierarchical Gaussian process surrogate. It also shows that using BITS for GAPS increases expected information gain and predictive accuracy by targeting high-uncertainty regions of the Wilson activity model. Overall, BITS for GAPS is a generalized uncertainty-aware framework for adaptive data acquisition in complex physical systems.