Learning-to-Defer routes each input to the expert that minimizes expected cost, but it assumes that the information available to every expert is fixed at decision time. Many modern systems violate this assumption: after selecting an expert, one may also choose what additional information that expert should receive, such as retrieved documents, tool outputs, or escalation context. We study this problem and call it Learning-to-Defer with advice. We show that a broad family of natural separated surrogates, which learn routing and advice with distinct heads, is inconsistent even in the smallest non-trivial setting. We then introduce an augmented surrogate that operates on the composite expert--advice action space and prove an $\mathcal{H}$-consistency guarantee together with an excess-risk transfer bound, yielding recovery of the Bayes-optimal policy in the limit. Experiments on tabular, language, and multi-modal tasks show that the resulting method improves over standard Learning-to-Defer while adapting its advice-acquisition behavior to the cost regime; a synthetic benchmark confirms the failure mode predicted for separated surrogates.

Learning-to-Defer (L2D) enables hybrid decision-making by routing inputs either to a predictor or to external experts. While promising, L2D is highly vulnerable to adversarial perturbations, which can not only flip predictions but also manipulate deferral decisions. Prior robustness analyses focus solely on two-stage settings, leaving open the end-to-end (one-stage) case where predictor and allocation are trained jointly. We introduce the first framework for adversarial robustness in one-stage L2D, covering both classification and regression. Our approach formalizes attacks, proposes cost-sensitive adversarial surrogate losses, and establishes theoretical guarantees including $\mathcal{H}$, $(\mathcal{R }, \mathcal{F})$, and Bayes consistency. Experiments on benchmark datasets confirm that our methods improve robustness against untargeted and targeted attacks while preserving clean performance.

Tackling complex reasoning tasks typically relies on massive monolithic LLMs, which suffer from severe computational redundancy. While task decomposition through structured pipelines or multi-agent collaborations offers an alternative, these approaches inevitably fall into a critical dilemma: predefined static topologies are highly vulnerable to cascading errors, whereas unconstrained dynamic agents suffer from trajectory divergence and unpredictable memory bloat. To address this, we present DynaGraph, a lightweight multi-model framework driven by dynamic topological reconfiguration. At the execution level, DynaGraph multiplexes time-division PEFT adapters over a shared base model, enabling both full system training and inference deployment on a single consumer-grade GPU. At the routing level, the Evaluator continuously monitors execution confidence to trigger hierarchical self-healing: Fine-grained Patching for localized data gaps and Subgraph Reconstruction for severe logical ruptures. Experiments on StrategyQA, MATH, and FinQA demonstrate our 8B model closely approximates the reasoning capabilities of a 72B monolithic model (e.g., 87.6% on StrategyQA, 82.7% on MATH). Furthermore, it reduces latency by up to 68.1% and token consumption by 68.6% compared to unconstrained dynamic architectures.

We report a comparison of two state-of-the-art agentic AI systems, Claude Code (Anthropic) and Codex (OpenAI), tasked with autonomously executing a simple end-to-end gravitational wave data analysis pipeline on a shared computing infrastructure without human intervention. The pipeline comprises power spectral density estimation from raw Einstein Telescope simulated noise, geometric template bank generation, matched filter recovery of 100 binary black hole signal injections, automated results generation, and large language model-assisted production of a manuscript formatted in the style of Physical Review D. Both agents received identical written specifications and identical compute resources. The experiment was run twice: a first run with unrealistically loud injections, and a second run with signals rescaled to a physically motivated SNR range. The scientific results converged in both runs. However, the agents exhibited substantially different behaviors and computational costs: Claude Code completed the pipeline in ~3.4 minutes with silent deviations from the specification, while Codex required ~16 minutes across explicit self-correcting restarts, including an unsolicited performance optimization of the matched filter inner loop. The autonomously generated manuscripts also diverged in length, details, and quality. In the second run, a subtle difference in the interpretation of the SNR range instruction led to a genuine scientific divergence: Claude Code silently reinterpreted the instructions, while Codex followed the specification literally. We discuss the implications of these behavioral differences, such as speed versus auditability, silent versus transparent error handling, instruction interpretation, and the criticality of intermediate data representations in multi-model pipelines, for the deployment of agentic AI in scientific computing workflows.

Generative Artificial Intelligence (GenAI) is rapidly reshaping higher education, yet barriers to its adoption across different disciplines and institutional roles remain underexplored. Existing literature frequently attributes adoption barriers to individual-level factors such as perceived usefulness and ease of use. This study instead investigates whether such barriers are structurally produced. Drawing on a multi-method survey analysis of 272 academic and professional services (PSs) staff at a Russell Group university, we examine how disciplinary contexts and institutional roles shape perceived barriers. By integrating multinomial logistic regression (MLR), structural equation modelling (SEM), and semantic clustering of open-ended responses, we move beyond descriptive accounts to provide a multi-level explanation of GenAI adoption. Our findings reveal clear, systematic differences: non-STEM academics primarily report ethical and cultural barriers related to academic integrity, whereas STEM and PSs staff disproportionately emphasize institutional, governance, and infrastructure constraints. We conclude that GenAI adoption barriers are deeply embedded in organizational ecosystems and epistemic norms, suggesting that universities must move beyond generalized training to develop role-specific governance and support frameworks.

D-peptide binders targeting L-proteins have promising therapeutic potential. Despite rapid advances in machine learning-based target-conditioned peptide design, generating D-peptide binders remains largely unexplored. In this work, we show that by injecting axial features to $E(3)$-equivariant (polar) vector features, it is feasible to achieve cross-chirality generalization from homo-chiral (L--L) training data to hetero-chiral (D--L) design tasks. By implementing this method within a latent diffusion model, we achieved D-peptide binder design that not only outperforms existing tools in \textit{in silico} benchmarks, but also demonstrates efficacy in wet-lab validation. To our knowledge, our approach represents the first wet-lab validated generative AI for the \textit{de novo} design of D-peptide binders, offering new perspectives on handling chirality in protein design. Codes are available at https://github.com/YZY010418/PepMirror

State preparation is a cornerstone of quantum technologies, underpinning applications in computation, communication, and sensing. Its importance becomes even more pronounced in non-Markovian open quantum systems, where environmental memory and model uncertainties pose significant challenges to achieving high-fidelity control. Invariant-based inverse engineering provides a principled framework for synthesizing analytic control fields, yet existing parameterizations often lead to experimentally infeasible, singular pulses and are limited to simplified noise models such as those of Lindblad form. Here, we introduce a generalized invariant-based protocol for finite-dimensional state preparation under arbitrary noise conditions. We transform the finite-dimensional control problem into the equivalent problem for a single-qubit, by restricting the dynamics to a designed SU(2) subspace. The control protocol then proceeds in two-stages: first, we construct a family of bounded pulses that achieve perfect state preparation in a closed system; second, we identify the optimal member of this family that minimizes the effect of noise. The framework accommodates both (i) characterized noise, enabling noise-aware control synthesis, and (ii) uncharacterized noise, where a noise-agnostic variant preserves robustness without requiring a master-equation description. Numerical simulations demonstrate high-fidelity state preparation across diverse targets while producing smooth, hardware-feasible control fields. This singularity-free framework extends invariant-based control to realistic open-system regimes, providing a versatile route toward robust quantum state engineering on NISQ hardware and other platforms exhibiting non-Markovian dynamics.

Efficient benchmarking techniques aim to lower the computational cost of evaluating LLMs by predicting full benchmark scores using only a subset of a benchmark's questions. By reframing this problem as an instance of multiple regression with feature selection, we find that existing efficient benchmarking methods can be greatly improved by simply using kernel ridge regression at the prediction stage. Additionally, using an information-theoretic feature-selection algorithm called minimum redundancy maximum relevance (mRMR), we can further improve upon these methods by selecting question subsets that will be maximally useful for prediction. Except in very data-poor settings, these approaches consistently achieve smaller prediction errors (in both MAE and RMSE), and greater ranking correlation between predicted and true scores (in both Spearman $ρ$ and Kendall $τ$) across a range of benchmarks using both binary and continuous metrics. Furthermore, mRMR subsampling is much faster than competitor methods (which often involve fitting probabilistic models or running clustering algorithms), and is more likely to select the same questions under different random seeds or training data splits. Tutorial code can be found at https://github.com/sambowyer/mrmr_eval .

Speech and audio systems operate in inherently non-stationary environments, yet continual learning (CL) research in this domain, especially in the foundation model era, remains fragmented that fail to account for the coupled, geometry-sensitive nature of acoustic representations. Modern speech foundation models operate over highly entangled, continuous representations that jointly encode linguistic, speaker, and paralinguistic factors within a shared latent space. CL is therefore fundamentally about preserving and evolving shared representation structure rather than retaining isolated task knowledge. In this work, we revisit CL for speech from a representation-centered perspective, and introduce a new taxonomy that organizes CL according to how underlying representation geometry evolves under non-stationary acoustic conditions. We further identify key mismatches between current CL assumptions and speech foundation model behavior, and finally outline a set of open challenges and future research directions.

Jailbreak prompts can trigger harmful completions on aligned LLMs, In accordance, safety steering has been proposed: test-time activation interventions that steer jailbreak activations to trigger refusal while preserving benign utility. However, existing steering methods are fundamentally supervised and tied to a static, limited training set, whereas real jailbreaks evolve and are often out-of-distributed from the training set, leading to failures on unseen attacks. In this paper, we tackle the failure on unseen jailbreaks problem, base on unsupervised latent direction discovery. We propose a bi-level adversarial training framework for zero-shot jailbreak defense. In the inner step, we simulate diverse jail-broken activations by extrapolating from refusal-state harmful-request activations via unsupervised latent direction discovery, which expands the coverage of real jailbreak activation subspaces. In the outer step, we train a potential-induced steering field to push these adversarial jailbroken states into refusal regions while keeping benign unchanged. Across three LLMs and six classical jailbreak families, our method achieves strong defense with attack success rates mostly below 5%, and rising subspace coverage throughout training helps explain the improved generalization.

Characterising cause-effect relationships in complex systems is fundamental to understanding their underlying mechanisms. Granger causality (GC) remains a widely used computational tool for identifying causal relationships in time series data. However, like other causal discovery methods, GC has limitations and has been criticised for lacking a rigorous causal foundation. In this work, we present a fix to this criticism by reinterpreting GC through the lenses of Reichenbach's principles and causal Bayesian networks. This reinterpretation was implemented as an algorithm we call causalized Granger causality (c-GC). We demonstrate, both theoretically and graphically, that this reformulation endows GC with a robust causal interpretation under specific assumptions. c-GC yields satisfactory results on synthetic data, offering a more principled framework for causal discovery in observational datasets.

Unmanned aerial vehicles (UAVs) are cyber-physical systems whose attack surface spans networked avionics and on-board sensor fusion: a compromised GPS or battery module can mimic a benign mission segment and evade naive anomaly detectors. We present a leakage-free evaluation of quantum machine learning for UAV anomaly detection on the multi-sensor TLM:UAV benchmark. Three contributions support the study. (i) A group-aware temporal protocol (B2) partitions the dataset into ten contiguous TimeUS blocks and evaluates over ten seeds, eliminating the inflation produced by random stratified splits that mix neighbouring samples. (ii) A three-mode feature audit (full/loose/strict) quantifies how much accuracy stems from instantaneous physical signals versus contextual proxies (cumulative energy, battery state, GPS trajectory). (iii) A hybrid XGBoost + Data Reuploading (DRU) classifier is benchmarked against five paired non-linear controls (raw, PCA, polynomial-2, random-RBF, and an untrained DRU map) under identical budgets. The standalone DRU does not consistently match the strongest classical baseline across seeds; however, the trained-DRU hybrid is the only model whose mean F1 macro shifts upward from full to strict (+0.05), a directional signal that the per-seed standard deviations prevent from being interpreted as a statistically established difference. The trained-DRU hybrid also records the lowest mean false-alarm rate under proxy-free evaluation, subject to the inter-seed variance reported. We frame this as an incremental, reproducible quantum-enhanced hybrid benefit, and provide an open Qiskit 2.x implementation as a benchmark for cybersecurity analytics in NISQ-era aerospace systems.

Evaluating and improving the security capabilities of code agents requires high-quality, executable vulnerability tasks. However, existing works rely on costly, unscalable manual reproduction and suffer from outdated data distributions. To address these, we present CVE-Factory, the first multi-agent framework to achieve expert-level quality in automatically transforming sparse CVE metadata into fully executable agentic tasks. Cross-validation against human expert reproductions shows that CVE-Factory achieves 95\% solution correctness and 96\% environment fidelity, confirming its expert-level quality. It is also evaluated on the latest realistic vulnerabilities and achieves a 66.2\% verified success. This automation enables two downstream contributions. First, we construct LiveCVEBench, a continuously updated benchmark of 190 tasks spanning 14 languages and 153 repositories that captures emerging threats including AI-tooling vulnerabilities. Second, we synthesize over 1,000 executable training environments, the first large-scale scaling of agentic tasks in code security. Fine-tuned Qwen3-32B improves from 5.3\% to 35.8\% on LiveCVEBench, surpassing Claude 4.5 Sonnet, with gains generalizing to Terminal Bench (12.5\% to 31.3\%). We open-source CVE-Factory, LiveCVEBench, Abacus-cve (fine-tuned model), training dataset, and leaderboard. All resources are available at https://github.com/livecvebench/CVE-Factory .

We study the multi-task linear regression problem in the presence of contaminated tasks. We address the setting where the unknown parameters of a majority of tasks are close in the $\ell_2$-norm, while a fraction of tasks are arbitrary outliers. Existing theoretical frameworks for this problem rely heavily on the assumption that the empirical second moment of each task has a minimum eigenvalue bounded away from zero (order $Ω(1)$). Crucially, this assumption fails in many high-dimensional scenarios, rendering prior guarantees vacuous. To overcome this limitation, we propose an estimator based on matrix-weighted norm regularization. We also introduce a relative balancedness condition, quantified by a balancedness constant, that compares each task's second moment with the average inlier geometry and relaxes the need for taskwise second-moment lower bounds. In favorable regimes with moderate balancedness, our prediction MSE bounds match the rate of Duan and Wang (2023) under substantially weaker spectral assumptions; the resulting task-overall MSE is minimax optimal up to logarithmic factors. Furthermore, we demonstrate that our estimator enjoys a safety guarantee: when the relevant balancedness constant is large or infinite, or when tasks are unrelated, the method performs no worse than independent task learning.

Web search queries concern place far more often than existing labelling schemes suggest, yet the landscape of geospatial web search queries - what people ask of place, and how often - remains poorly characterised at scale. We apply dense sentence embeddings, a lightweight SetFit classifier, and density-based clustering to the full MS MARCO corpus of 1.01 million real Bing queries without prior filtering for toponyms or spatial keywords, identifying 181,827 geospatial queries (18.0%), nearly threefold the 6.17% labelled as Location in the original annotations. The resulting taxonomy of 88 query categories reveals that geospatial web search is dominated by transactional and practical lookups: costs and prices alone account for 15.3% of geospatial queries, nearly twice the size of the entire physical geography theme. Much of this activity - costs, opening hours, contact details, weather, travel recommendations - falls outside the scope of what traditional GIS and knowledge graphs are built to serve. The categories vary substantially in the kind of answer they admit, from deterministic lookups answerable from spatial databases or knowledge graphs to evaluative or temporally volatile queries that require generative or real-time systems. We discuss implications for hybrid retrieval architectures and for benchmarks of geographic reasoning in large language models. We openly release the labelled dataset, classifier, and taxonomy.

Federated learning (FL) across multiple HPC facilities faces stochastic admission delays from batch schedulers that dominate wall-clock time. Synchronous FL suffers from severe stragglers, while asynchronous FL accumulates stale updates when queues spike. We propose FedQueue, a queue-aware FL protocol that incorporates scheduler delays directly into training and aggregation, which (i) predicts per-facility queue delays online to budget local work, (ii) applies cutoff-based admission that buffers late arrivals to bound staleness, and (iii) performs staleness-aware aggregation to stabilize heterogeneous local workloads. We prove the convergence for non-convex objectives at rate $\mathcal{O}(1/\sqrt{R})$ under bounded staleness, and show that the admission controls yield bounded staleness with high probability under queue-prediction error. Real-world cross-facility deployment of FedQueue shows 20.5% improvement over baseline algorithms. Controlled queue simulations demonstrate robust improvement over the baselines; in particular, up to 60% reduction in time to reach a target accuracy level under high queue variance and non-IID partitions.

Coarse graining (CG) is an important task for efficient modeling and simulation of complex multi-scale systems, such as the conformational dynamics of biomolecules. This work presents a projection-based coarse-graining formalism for general underdamped Langevin dynamics. Following the Zwanzig projection approach, we derive a closed-form expression for the coarse grained dynamics. In addition, we show how the generator Extended Dynamic Mode Decomposition (gEDMD) method, which was developed in the context of Koopman operator methods, can be used to model the CG dynamics and evaluate its kinetic properties, such as transition timescales. Finally, we combine our approach with thermodynamic interpolation (TI), a generative approach to transform samples between thermodynamic conditions, to extend the scope of the approach across thermodynamic states without repeated numerical simulations. Using a two-dimensional model system, we demonstrate that the proposed method allows to accurately capture the thermodynamic and kinetic properties of the full-space model.

Retrieval benchmarks are increasingly saturating, but we argue that efficient search is far from a solved problem. We identify a class of queries we call oblique, which seek documents that instantiate a latent pattern, like finding all tweets that express an implicit stance, chat logs that demonstrate a particular failure mode, or transcripts that match an abstract scenario. We study three mechanisms through which obliqueness may arise and introduce OBLIQ-Bench, a suite of five oblique search problems over real long-tail corpora. OBLIQ-Bench exposes an overlooked asymmetry between retrieval and verification, where reasoning LLMs reliably recognize latent relevance whenever relevant documents are surfaced, but even sophisticated retrieval pipelines fail to surface most relevant documents in the first place. We hope that OBLIQ-Bench will drive research into retrieval architectures that efficiently capture latent patterns and implicit signals in large corpora.

In 2016, Viazovska famously solved the sphere packing problem in dimension $8$, using modular forms to construct a 'magic' function satisfying optimality conditions determined by Cohn and Elkies in 2003. In March 2024, Hariharan and Viazovska launched a project to formalize this solution and related mathematical facts in the Lean Theorem Prover. A significant milestone was achieved in February 2026: the result was formally verified, with the final stages of the verification done by Math, Inc.'s autoformalization model 'Gauss'. We discuss the techniques used to achieve this milestone, reflect on the unique collaboration between humans and Gauss, and discuss project objectives that remain.

Reliable decision-making with streaming data requires principled uncertainty quantification of online methods. While first-order methods enable efficient iterate updates, their inference procedures still require updating proper (covariance) matrices, incurring $O(d^2)$ time and memory complexity, and are sensitive to ill-conditioning and noise heterogeneity of the problem. This costly inference task offers an opportunity for more robust second-order methods, which are, however, bottlenecked by solving Newton systems with $O(d^3)$ complexity. In this paper, we address this gap by studying an online Newton method with Hessian averaging, where the Newton direction at each step is approximately computed using a sketch-and-project solver with Nesterov's acceleration, matching $O(d^2)$ complexity of first-order methods. For the proposed method, we quantify its uncertainty arising from both random data and randomized computation. Under standard smoothness and moment conditions, we establish global almost-sure convergence, prove asymptotic normality of the last iterate with a limiting covariance characterized by a Lyapunov equation, and develop a fully online covariance estimator with non-asymptotic convergence guarantees. We also connect the resulting uncertainty quantification to that of exact and sketched Newton methods without Nesterov's acceleration. Extensive experiments on regression models demonstrate the superiority of the proposed method for online inference.

Reinforcement learning (RL) offers a promising approach for adaptive wind farm flow control, yet its practical deployment is hindered by slow training convergence and poor initial performance, factors that could translate to years of reduced power output if an untrained agent were deployed directly. This work investigates whether domain knowledge from steady-state wake models can accelerate RL training and improve initial controller performance. We propose a pretraining methodology in which expert demonstrations are generated by deploying a PyWake-based steady-state optimizer within a dynamic wake simulation (WindGym), then used to initialize both the actor and critic networks of a Soft Actor-Critic agent via behavior cloning. Experiments on a 2x2 wind farm show that pretraining eliminates the costly initial learning phase: while an untrained agent underperforms the greedy zero-yaw baseline by approximately 12%, pretraining raises initial performance to near-baseline levels. During online fine-tuning, all configurations converge within 250,000 environment steps to achieve similar performance, ultimately exceeding that of a lookup-table controller, which reaches approximately 7% power gain after 500,000 steps.

Dense vector retrieval is the practical backbone of Retrieval- Augmented Generation (RAG), but similarity search can suffer from precision limitations. Conversely, utility-based approaches leveraging LLM re-ranking often achieve superior performance but are computationally prohibitive and prone to noise inherent in perplexity estimation. We propose Utility-Aligned Embeddings (UAE), a framework designed to merge these advantages into a practical, high-performance retrieval method. We formulate retrieval as a distribution matching problem, training a bi-encoder to imitate a utility distribution derived from perplexity reduction using a Utility-Modulated InfoNCE objective. This approach injects graded utility signals directly into the embedding space without requiring test-time LLM inference. On the QASPER benchmark, UAE improves retrieval Recall@1 by 30.59%, MAP by 30.16% and Token F1 by 17.3% over the strong semantic baseline BGE-Base. Crucially, UAE is over 180x faster than the efficient LLM re-ranking methods preserving competitive performance, demonstrating that aligning retrieval with generative utility yields reliable contexts at scale.

We study the population loss landscape of two-layer ReLU networks of the form $\sum_{k=1}^K \mathrm{ReLU}(w_k^\top x)$ in a realisable teacher-student setting with Gaussian covariates. We show that local minima admit an exact low-dimensional representation in terms of summary statistics, yielding a sharp and interpretable characterisation of the landscape. We further establish a direct link with one-pass SGD: local minima correspond to attractive fixed points of the dynamics in summary statistics space. This perspective reveals a hierarchical organisation of minima into discrete families and shows how overparameterisation changes their stability and reachability under gradient-based dynamics. In this overparameterised regime, global minima become increasingly accessible, attracting the dynamics and reducing convergence to spurious solutions. Overall, our results reveal intrinsic limitations of common simplifying assumptions, which may miss essential features of the loss landscape even in minimal neural network models.

The natural gradient method is a central tool for statistical optimisation, but its broader application is hindered by the assumption of a Euclidean parameter space, the repeated estimation of the Fisher information matrix (FIM), and the computational cost of its subsequent inversion. This paper proposes an intrinsic, inversion-free natural gradient method for statistical models whose parameters lie on general Riemannian manifolds. Formulating statistical optimisation in this non-Euclidean setting allows for the natural enforcement of parameter constraints, the elimination of non-identifiable parameters, and the exploitation of geodesic convexity. Our algorithm is based on a moving approximation of the inverse FIM, which is maintained directly on the manifold. This approximation is efficiently updated with new score vectors using low-rank matrix identities. We prove almost-sure convergence rates of $O(\log s / s^α)$ for the sequence of iterates, and a similar rate for the approximate FIM. A limited-memory variant with sub-quadratic storage complexity is further proposed for large-scale applications. We demonstrate the efficacy of our method on variational Bayes within the Bures-Wasserstein manifold, normalising flows on the Stiefel manifold, and reduced-rank logistic regression.

Scientists often want to explain why an outcome is different in two groups. For instance, differences in patient mortality rates across two hospitals could be due to differences in the patients themselves (covariates) or differences in medical care (outcomes given covariates). The Oaxaca--Blinder decomposition (OBD) is a standard tool to tease apart these factors. It is well known that the OBD requires choosing one of the groups as a reference, and the numerical answer can vary with the reference. To the best of our knowledge, there has been no systematic investigation into whether the choice of OBD reference can yield different substantive conclusions and how common this issue is. In the present paper, we give existence proofs in real and simulated data that the OBD references can in fact yield substantively different conclusions. Our empirical exercises find that this sensitivity is more common when the OBD is extended to more complex regression models, including a pretrained transformer. Our theoretical and empirical results together establish that these conclusion reversals are not entirely driven by model misspecification, small data, or adversarial parameter choices. Our results suggest that practitioners should always report both directions of the OBD; that modern machine learning and large datasets do not automatically resolve the conclusion reversal problem; and that further work on this problem is needed.

Evaluating LLM agents for scientific tasks has focused on token costs while ignoring tool-use costs like simulation time and experimental resources. As a result, metrics like pass@k become impractical under realistic budget constraints. To address this gap, we introduce SimulCost, the first benchmark targeting cost-sensitive parameter tuning in physics simulations. SimulCost compares LLM tuning cost-sensitive parameters against traditional scanning approach in both accuracy and computational cost, spanning 2,947 single-round (initial guess) and 1,931 multi-round (adjustment by trial-and-error) tasks across 13 simulators from fluid dynamics, solid mechanics, and plasma physics. Each simulator's cost is analytically defined and platform-independent. Frontier LLMs achieve 46-65% success rates in single-round mode, dropping to 35-55% under high accuracy requirements, rendering their initial guesses unreliable especially for high accuracy tasks. Multi-round mode improves rates to 72-81%, but LLMs are 1.5-2.5x slower than traditional scanning, making them uneconomical choices. We also investigate parameter group correlations for knowledge transfer potential, and the impact of in-context examples and reasoning effort, providing practical implications for deployment and fine-tuning. We open-source SimulCost as a static benchmark and extensible toolkit to facilitate research on improving cost-aware agentic designs for physics simulations, and for expanding new simulation environments. Code and data are available at https://github.com/Rose-STL-Lab/SimulCost-Bench.

Connectivity structure shapes neural computation, but inferring this structure from population recordings is degenerate: multiple connectivity structures can generate identical dynamics. Recent work uses low-rank recurrent neural networks (lrRNNs) to infer low-dimensional latent dynamics and connectivity from observed activity, enabling a mechanistic interpretation of the dynamics. However, standard approaches for training lrRNNs can recover spurious structures irrelevant to the underlying dynamics. We first characterize the identifiability of connectivity structures in lrRNNs and determine conditions under which a unique solution exists. To find such solutions, we develop an inference framework based on maximum entropy and continuous normalizing flows (CNFs), trained via flow matching. Instead of estimating a single connectivity matrix, our method learns a distribution over connection weights that is maximally unbiased over unidentifiable components while matching the observed dynamics. This approach captures complex yet necessary distributions such as heavy-tailed connectivity found in empirical data. We validate our method on synthetic datasets with connectivity structures that generate multistable attractors, limit cycles, and ring attractors, and demonstrate its applicability in recordings from rat frontal cortex during decision-making. Our framework shifts circuit inference from recovering connectivity to identifying which connectivity structures are computationally required, and which are artifacts of underconstrained inference.

AI compliance is becoming increasingly critical as AI systems grow more powerful and pervasive. Yet the rapid expansion of AI policies creates substantial burdens for resource-constrained practitioners lacking policy expertise. Existing approaches typically address one policy at a time, making multi-policy compliance costly. We present PASTA, a scalable compliance tool integrating four innovations: (1) a comprehensive model-card format supporting descriptive inputs across development stages; (2) a policy normalization scheme; (3) an efficient LLM-powered pairwise evaluation engine with cost-saving strategies; and (4) an interface delivering interpretable evaluations via compliance heatmaps and actionable recommendations. Expert evaluation shows PASTA's judgments closely align with human experts ($ρ\geq .626$). The system evaluates five major policies in under two minutes at approximately \$3. A user study (N = 12) confirms practitioners found outputs easy-to-understand and actionable, introducing a novel framework for scalable automated AI governance.

We present FLOWR.root, an SE(3)-equivariant flow-matching model for pocket-aware 3D ligand generation with joint potency and binding affinity prediction and confidence estimation. The model supports de novo generation, interaction- and pharmacophore-conditional sampling, fragment elaboration and replacement, and multi-endpoint affinity prediction (pIC50, pKi, pKd, pEC50). Training combines large-scale ligand libraries with mixed-fidelity protein-ligand complexes, refined on curated co-crystal datasets and adapted to project-specific data through parameter-efficient finetuning. The base FLOWR.root model achieves state-of-the-art performance in unconditional 3D molecule and pocket-conditional ligand generation. On HiQBind, the pre-trained and finetuned model demonstrates highly accurate affinity predictions, and outperforms recent state-of-the-art methods such as Boltz-2 on the FEP+/OpenFE benchmark with substantial speed advantages. However, we show that addressing unseen structure-activity landscapes requires domain adaptation; parameter-efficient LoRA finetuning yields marked improvements on diverse proprietary datasets and PDE10A. Joint generation and affinity prediction enable inference-time scaling through importance sampling, steering design toward higher-affinity compounds. Case studies validate this: selective CK2$α$ ligand generation against CLK3 shows significant correlation between predicted and quantum-mechanical binding energies. Scaffold elaboration on ER$α$, TYK2, and BACE1 demonstrates strong agreement between predicted affinities and QM calculations while confirming geometric fidelity. By integrating structure-aware generation, affinity estimation, property-guided sampling, and efficient domain adaptation, FLOWR.root provides a comprehensive foundation for structure-based drug design from hit identification through lead optimization.

Multimodal stacks that mix ViTs, CNNs, GNNs, and transformer NLP strain embedded platforms because their compute/memory patterns diverge and hard real-time targets leave little slack. TRINE is a single-bitstream FPGA accelerator and compiler that executes end-to-end multimodal inference without reconfiguration. Layers are unified as DDMM/SDDMM/SpMM and mapped to a mode-switchable engine that toggles at runtime among weight/output-stationary systolic, 1xCS SIMD, and a routable adder tree (RADT) on a shared PE array. A width-matched, two-stage top-k unit enables in-stream token pruning, while dependency-aware layer offloading (DALO) overlaps independent kernels across reconfigurable processing units to sustain utilization. Evaluated on Alveo U50 and ZCU104, TRINE reduces latency by up to 22.57x vs. RTX 4090 and 6.86x vs. Jetson Orin Nano at 20-21 W; token pruning alone yields up to 7.8x on ViT-heavy pipelines, and DALO contributes up to 79% throughput improvement. With int8 quantization, accuracy drops remain <2.5% across representative tasks, delivering state-of-the-art latency and energy efficiency for unified vision, language, and graph workloads-in one bitstream.