Papers

As computational resources continue to grow, the strong-scaling limitations of spatial parallelism motivate the pursuit of additional concurrency in the temporal dimension, particularly for applications with hard time constraints, such as weather and climate simulations. The Parallel Full Approximation Scheme in Space and Time (PFASST) is a parallel-in-time method based on Spectral Deferred Corrections (SDC). It computes multiple timesteps concurrently by coupling fine- and coarse-grid SDC sweeps using multigrid Full Approximation Scheme (FAS) corrections. However, PFASST's convergence is often problem-dependent, demanding a variable number of parallel timesteps and, hence, computing resources at different times throughout the simulation. Dynamic Resource Management (DRM) provides a remedy for this challenge by enabling the adaptive adjustment of computational resources and algorithmic parameters at runtime. In this work, we present our novel approach to extending PFASST with DRM, which enables (a) dynamic adaptation of computing resources, (b) adaptive selection of the number of PFASST iterations based on local convergence behavior, and (c) coupling of these two adaptations into a single resizing strategy. With this approach, we demonstrate for the first time that optimal configurations can be identified in real time for each application, rather than relying on static allocation. Furthermore, we show that convergence-informed tuning of PFASST improves resource utilization and convergence efficiency.

While Large Language Models (LLMs) excel at understanding unstructured financial contexts, their direct use in portfolio optimization is limited by a mismatch between next-token prediction and the listwise ranking objectives required for asset allocation. They also struggle with precise numerical forecasting, leading to instability and arithmetic hallucinations. To bridge this gap, we propose FinRankGRPO, a framework that shifts LLM based portfolio construction from direct numerical prediction to listwise ranking of financial assets. We introduce a two-stage training process, supervised finetuning on Chain-of-Thought reasoning data, followed by our Financial Asset Ranking via Group Relative Policy Optimization with a Spearman rank correlation reward that aligns generated asset rankings with ground truth market orderings. The second stage uses a novel Spearman rank correlation reward to explicitly align the model's generative preferences with ground truth market orderings. Experimental results show that FinRankGRPO outperforms traditional quantitative and state-of-the-art commercial models, achieving a Sharpe ratio of 0.636 and a Spearman correlation of 0.023.

Point cloud-based CFD enables flow analysis directly on discrete points obtained from 3D scanning and medical imaging, bypassing surface reconstruction, geometry cleanup, and boundary-fitted mesh generation. Derived from immersogeometric analysis, the method immerses the point cloud in a background mesh and enforces no-slip conditions on discrete points through a Nitsche-based weak boundary condition (BC). The framework delivers accurate velocity fields, pressure distribution, and integrated loads; however, accurate prediction of the local wall shear stress (WSS) has remained a critical challenge. The geometry intersects the background mesh arbitrarily, producing cut elements that lack the regularity required for consistent gradient evaluation. The issue is compounded by the stabilization term of the weak BC, whose parameter estimation in the symmetric Nitsche formulation is dependent on the cut configuration and affects the variationally consistent definition of traction from which the WSS is computed. In this work, we propose a new method to obtain accurate wall shear stress in immersed flow analysis with application to point cloud-based CFD, using a non-symmetric Nitsche's formulation with near-wall modeling and a patch-based stress recovery approach with traction compatibility. The method is validated on canonical benchmarks and applied to turbulent flow past a sphere and to a patient-specific aorta, showcasing excellent agreement with reference results.

Computational Fluid Dynamics (CFD) is widely used to evaluate ventilation and contaminant transport in occupied buildings, but deployment at scale is limited by three bottlenecks: acquiring room geometry without costly scanning hardware or manual CAD modeling, decomposing the scene into individually manipulable objects, and reconfiguring those objects for alternative layouts without re-capturing the room. We present a semi-automated workflow that converts a single 360-degree video of a room into individually editable, simulation-ready geometry assets. A dense point cloud is reconstructed using Neural Radiance Fields (NeRF), and 2D instance masks from text-prompted SAM 3 segmentation are lifted to 3D using multi-view consensus and depth-band filtering. Points are separated into object instances with an octree, and occlusion gaps are healed with a connectivity graph. Chair templates are fitted by Iterative Closest Point (ICP) alignment, and table geometry is generated procedurally. A browser-based editor supports quality assurance and rapid construction of alternative layout configurations. A steady Reynolds-averaged OpenFOAM solution then drives transient passive-scalar transport; the setup is verified using a mesh-sensitivity study and validated against an IEA Annex 20 benchmark. We apply the workflow to two university classrooms and a tiered lecture-hall auditorium. The capture-to-geometry pass takes two to five hours per room on a consumer workstation. In a controlled obstruction sequence in one classroom, the modeled half-clearance time varies non-monotonically as furniture is added, and a cross-room comparison indicates that clearance behavior cannot be reliably extrapolated between rooms, motivating per-room geometry acquisition. By making that acquisition low-cost, the workflow makes geometry-resolved comparative ventilation studies practical for spaces such as classrooms.

FORM is a domain-specific symbolic manipulation language widely used in particle physics for processing the very large algebraic expressions arising from multi-loop Feynman diagram calculations. Despite its central role in precision theoretical physics, no artificial-intelligence tooling exists, to our knowledge, for assisting physicists in writing FORM code. We show that contemporary large language models (LLMs), including frontier models with hundreds of billions of parameters, achieve a zero-percent execution pass rate on our instruction-following and tutorial-style FORM tasks without documentation in a single attempt, establishing FORM as a genuine zero-shot language for LLMs at the time of writing. We then present a verification-driven data generation pipeline that uses the FORM binary itself as an execution oracle to produce and validate a corpus of 4,633 training examples spanning deterministic computations, open-ended programs, tutorial code, and knowledge question-answer pairs. Fine-tuning a compact open-weights model (Qwen3-8B) with quantized low-rank adaptation (QLoRA) yields a specialist that, evaluated on four complementary benchmarks (840 tasks, single attempt each), decisively outperforms frontier models with up to 756B parameters in execution rate and in strict, FORM-verified output matching on the larger benchmarks, and remains statistically indistinguishable from them on the smaller, harder ones. General reasoning and coding capabilities are preserved within 2.6 percentage points.

Engineering predictions require physical mechanisms to be translated consistently into equations, discretization, code, and validation, yet errors can propagate despite local checks. Artificial-intelligence (AI) agents automate scientific tasks, but coordinating and independently auditing the theory-to-solver process under physical constraints and human oversight remains unresolved. We introduce a human-in-the-loop, physics-constrained multi-agent workflow where human experts define admissible physics and modeling boundaries, while agents retrieve evidence, derive equations, implement solvers, and audit the theory-to-code chain. Applied to soil-plug evolution during suction-caisson installation, the workflow generated and audited 6 formulations in 2.9 h of agent execution once physical knowledge and inputs were prepared. Among these formulations, adding seepage-driven soil void-ratio evolution to the geometric baseline reduced mean absolute final-heave error from 58.4% to 9.0% across 14 profiles; the selected model further incorporated near-wall dilation and achieved mean absolute percentage errors of 12.4% across 9 final-state cases and 4.2% at the endpoints of 5 process histories. Beyond predictive performance, blinded replay recovered all 9 target problems, while an independent audit uncovered 5 implementation problems after 36 predefined checks had passed. Overall, this work extends multi-agent AI beyond task automation toward human-governed engineering solvers.

High-order isogeometric discretizations produce a small number of non-physical outlier modes at the top of the discrete spectrum. These modes can pollute the numerical solution in wave propagation and structural dynamics. Most existing remedies modify the spatial discretization through outlier-free bases, mass lumping, subspace projection, and related constructions. We introduce MIISO (Modal Integrators for Isogeometric Stabilization of Outliers), a family of exponential Rosenbrock-Krylov methods of orders two through six that suppress the outliers in the time integrator and leave the spatial discretization unchanged. We construct a non-holomorphic amplification map by blending a Padé approximation that preserves physical oscillatory modes with a Pade approximation that damps high frequencies, with the blend placed at the known spectral location of the outliers. For orders three and higher the damping approximant is repaired so that the method is unconditionally A-stable. Physical modes receive no numerical dissipation and the outliers are driven to zero. The outlier handling and the method steps are fully matrix-free, and the method extends to nonlinear problems. Numerical experiments recover the predicted orders, match spatial outlier removal without changing the discretization, show lower cost than generalized-alpha at matched accuracy and in scaling, and demonstrate the method on nonlinear and three-dimensional problems.

Enterprise integration traffic in large Enterprise Resource Planning (ERP) systems move through Electronic Data Interchange (EDI) and the Intermediate Document (IDoc), and the operational tools that surround that traffic remain fragmented. Status records are written for a technical audience, exception handling is performed one document at a time, and process health is read manually from long lists. This work proposes an enterprise process control tower that lets an Information Technology (IT) team observe, diagnose, and improve business workflows from a single operational layer. The design links process health observation, semantic translation of technical status text, machine-learning diagnosis of exceptions with model explainability, grouped recovery actions, and key performance indicators inside one governance framework. The proposed framework is evaluated on a synthetic IDoc event dataset of 84,000 records spanning twelve months, of which 15,120 error records are used to train a five-class remediation-routing model that maps each exception to a standard recovery action. A rule-based router that reproduces current production heuristics serves as the primary baseline. The proposed gradient-boosted diagnosis engine reaches a macro-averaged F1 score of 0.883 on the held-out test partition, against 0.742 for the rule-based router, while Shapely-based attributions expose the drivers of each routing decision to operators. Results are derived from synthetic data and are presented as an internal-consistency demonstration rather than real-world validation. The contribution is an integrated tool design that places diagnosis and governance on the same plane as observation.

This thesis proposes a framework for "responsible intelligence" to address AI's critical challenges in safety, ethics, and cultural sensitivity. It advances three core areas: First, it improves domain adaptation in specialized fields using active learning and graph-based knowledge to reduce hallucinations. Second, it enhances ethical rigor via a novel decoding-time alignment mechanism that proactively blocks harmful text generation in real-time. Finally, it ensures cultural and multilingual safety through language-specific steering that respects diverse linguistic and social norms. Ultimately, this work provides a blueprint for building next-generation AI that is contextually knowledgeable, ethically sound, and culturally adaptable.

Rooftop photovoltaic (PV) design requires careful panel placement to make effective use of potentially limited roof space and available sunlight. Existing simplified roof models can miss objects and superstructures that shade panels. We simulate rooftop irradiance using hourly weather and a terrain horizon, computing shadows from nearby buildings, trees, and roof superstructures rendered from the Sun's viewpoint. Our method (i) infers existing panel layouts from imagery and estimates their yield, (ii) relocates these panels to improve the yield, and (iii) generates shading-aware layouts for new installations. We compare modeled yield with production records from 11 Swiss installations and evaluate new layouts in simulation on 19 additional rural roofs. Without knowledge of any electrical or system specifications, we obtain a median daily correlation with measured production of 0.982. Absolute energy estimates remain sensitive to system specifications. Comparing new layouts with equal panel counts, accounting for neighborhood and roof-detail shading changes the position or orientation of an average of 38.9% of panels per roof. These layouts increase modeled annual yield by up to 7.91% compared with layouts designed without accounting for neighborhood and roof-detail shadows. We publicly release our tool for modeling and designing rooftop PV installations with terrain, neighborhood, and roof-detail shading at https://github.com/tobiasvonarx/shading-aware-pv.

Mechanical systems are traditionally designed as passive assets, where sensing, analysis, and control are treated as decoupled and externally prescribed processes. Reliance on predefined mechanistic models and supervised learning with offline optimization further limits their adaptability in changing environments. Drawing inspiration from biological cognition, we introduce a computational framework enabling mechanical systems to learn, adapt, and make decisions through interactions with partially observable environments. Perception, action, and learning are integrated through active inference within a perception-action loop. Sensor data are assimilated through a neural reservoir to support continual belief updating, while actions actively probe and influence the physical system, becoming an integral part of the inference process. Through self-directed interaction, adaptive behavior emerges from the continual refinement of internal representations to explain varying observation patterns while pursuing mechanical objectives. Across simulated case studies involving multiple mechanical systems, static and dynamic sensing, and objectives ranging from deformation maximization to vibration mitigation, we demonstrate the potential of the proposed framework as enabling paradigm for autonomous mechanical systems.

Physics-informed neural networks (PINNs) use one shared representation over the computational domain, which can become difficult to optimize on long domains and for high-order operators. We study a minimal alternative: multiply the first hidden activation of an otherwise unchanged dense PINN by input-dependent localization functions, giving first-layer units receptive fields without partitioning the domain or adding interface losses. We screen 13 families of localization functions, in up to three parameterizations each, on a nonlinear harmonic oscillator (HO), a heat equation on a long spatial interval, and a manufactured four-dimensional (4D) fourth-order problem, with ten paired seeds throughout. Three configurations give large reductions in solution error at matched budgets: (i) Fixed Gaussian localization functions on the $2\pi$ HO domain cut mean solution RMSE from $4.8369\times10^{-1}$ to $8.83\times10^{-3}$ at 3k epochs. (ii) The inverse-quadratic family with learnable centers and widths cuts it from $2.896\times10^{-1}$ to $3.06\times10^{-2}$ on the $8\pi$ heat domain at 10k epochs. (iii) Fixed bump localization functions cut it from $1.75947\times10^{1}$ to $2.260\times10^{-1}$ on the $4\pi$ 4D domain at 10k epochs. Every paired seed improves in these three comparisons. The screen also shows that the mechanism is not a free win: on HO only 2 of 13 families beat the baseline, and 10 of the remaining 11 are 9 to 23 times worse; on 4D four families are non-finite and five are more than three orders of magnitude worse than the baseline. The inverse-quadratic family is the only one that beats the baseline on all three equations. Overall, these results show that first-layer localization can provide measurable improvements to baseline PINNs on long-domain and high-order problems.

Detecting human acoustic cues from UAV-mounted microphones could support acoustic search and rescue, but rotor ego-noise often masks speech, cries, coughs, and other human sounds at extremely low SNRs. We study UAV human-audible-presence detection under this real operating constraint. Models are trained on a reproducible synthetic mixture pipeline built from public audio, but selected and evaluated on real DroneAudioSet recordings using a metadata-defined audibility filter, recording-grouped Dev/Test splits, and group-bootstrap confidence intervals. Our results show that synthetic accuracy is a weak and non-monotonic proxy for real UAV transfer: a from-scratch SE-ResNet appears competitive on synthetic mixtures but collapses on real ego-noise, while frozen audio foundation models and lightweight adapters transfer more reliably. We further evaluate a BEATs adapter family with rotor-aware conditioning and domain regularization. The Real-Dev-selected EgoRAP-DA configuration achieves the best locked-test low-false-alarm recall among the candidates, but its advantage over a vanilla adapter is not statistically significant under paired group bootstrap. The main contribution is therefore a real-validated benchmark and evaluation protocol showing that honest progress in UAV audition requires real, group-level validation rather than synthetic scores alone.

We propose an Urgent Interactive HPC workflow that dynamically integrates high-fidelity 3D nonlinear analysis with surrogate neural networks (NNs) to enable rapid decision-making during large-scale earthquakes. This approach achieves both "Resource Harvesting", which utilizes idle computing capacity during non-emergency periods, and immediate response during crises. By developing two specialized HPC kernels, the proposed method reduces energy-to-solution by 76% and improves throughput by 3.7-fold during normal operations to efficiently construct training datasets, while during emergencies, it couples NN-based inverse analysis with physics-based simulations and dynamic refinement to reduce conventional computational costs by over 97.9%, enabling the generation of highly reliable spatial time-history ground motion distributions within 30 minutes post-earthquake.

The linearized buckling load of a stiffened panel depends on the stress stiffness its shell element assembles. We read it from exported operators against three truncations of one second variation. The classic pass of ANSYS SHELL181 carries a rotation-rotation block pairing the drilling freedom with the bending rotations and its perturbation pass does not; removing the block recovers the perturbation load factor to 0.02%. SHELL281 carries block and couplings in both passes. Abaqus S4 matches the critical mode of the complete second variation to 1.0000 on the translations and its load factor to 1.7%, against 17% and 34% for the other two forms. On an optimized panel under cantilevered shear a 20-node continuum lies 3% to 6% above that form, S4 and SHELL281, 11% and 23% below both SHELL181 passes and 25% above Abaqus S8R, at the finest meshes. On a conventionally stiffened panel the SHELL181 passes stand 1.0% and 3.5% above the complete form, 9% and 21% at half the rib pitch; under a shear flow, on cylinders, open beams and under axial compression the three forms coincide and no pass parts by more than 0.3%.

We ma[ the profound gap between the theoretical color dimensions an organism's eye can perceive and the actual color dimensions supplied by the natural world. Geometric theory predicts that n photoreceptor classes allow an organism to perceive a hue manifold homeomorphic to an (n-2)-dimensional sphere. While this math was previously only derived analytically for humans and birds, this research empirically proves the existence of this biological “topological ladder” across multiple species using persistent homology. We recover a dichromat's line, a trichromat's hue ring ($S^1$), a tetrachromat's hue sphere ($S^2$), and a pentachromat's glome ($S^3$) using real animal cones. Crucially, the study reveals that the “ecological color manifold”, the colors actually created by natural reflectance spectra under natural light, falls dramatically short of these geometric capabilities. Across 25 diverse species spanning three independent hyperspectral databases, an animal's geometric color capacity climbs steeply with more photoreceptors, yet the actual effective dimension of the colors they experience stays stuck near unity. As a result, the fraction of available geometry the world actually fills steadily declines as receptor counts grow. A controlled decomposition shows this mismatch is driven by the low spectral rank of nature rather than receptor limitations; the effect vanishes in a simulated, full-rank world. The real-world constraint yields an ecological prediction confirmed on held-out species: aquatic tetrachromats, whose light fields are spectrally narrowed by water, collapse more deeply than land or air species ($p = 0.012$).

We present TERRA-NG, a portable, GPU-accelerated, matrix-free mantle-convection code. A single Kokkos C++ implementation runs at scale on NVIDIA, AMD, and Intel GPU supercomputers. TERRA-NG has a deliberately narrow design: built on a radially extruded mesh of spherical wedges, tailored to the spherical shell geometry, which enables domain-specific optimizations like single quadrature-point integral-evaluations, radial coordinate storage compression and radial shared-memory tiling. The corresponding low-order $W_1$-iso-$W_2/W_1$ wedge-based Stokes–energy discretisation is verified against the Zhong et al.(2008) spherical-shell convection benchmark suite. We showcase TERRA-NG through strong- and weak-scaling on the JUWELS Booster (NVIDIA A100), MareNostrum 5 (NVIDIA H100), LUMI-G (AMD MI250X), Hunter (AMD MI300A APU), and SuperMUC-NG Phase 2 (Intel PVC) supercomputers. Coupled mantle convection simulations at $\sim\!11$ km and $\sim\!5.6$ km radial spacing ($\sim 2.8$ B and $\sim 22$ B DoFs) can be run routinely on standard node partitions of all considered systems. Global $\sim\!1$ km-per-gridpoint mantle convection ($\sim 1.4$ T DoFs) is feasible on an extreme-scale allocation, and a sub-km hero-run at $\sim\!0.7$ km grid spacing scaling up to $\sim 11,000$ GPUs of LUMI-G ($\sim 11$ T DoFs) shows the potential of the code on future, larger machines.

Cross-border FM spectrum coordination involves protecting foreign broadcasting services while preserving domestic coverage, amid increasingly large radio-planning datasets containing thousands of transmitters and millions of transmitter-pixel relationships. In such scenarios, conventional optimisation approaches become computationally demanding due to the high dimensionality of the associated power-control problem. This paper proposes an interference-driven clustered optimisation framework for large-scale FM spectrum coordination. The proposed method exploits the observation that violations of foreign-service protection are typically dominated by a limited subset of transmitters. Protected services are therefore analysed to identify dominant interferers and quantify their impact on interference. These relationships are represented through an interference graph from which optimisation-oriented transmitter clusters are extracted. The clusters decompose the global power-control problem into smaller optimisation tasks solved with clustered simulated annealing, followed by a global refinement that captures residual inter-cluster interactions. Coverage and interference are evaluated using frequency-dependent protection criteria and a dynamic strongest-service assignment model. To enable operational-scale planning, the framework uses sparse matrices and GPU-accelerated computations. Tests on realistic cross-border FM coordination scenarios show that the clustering strategy greatly reduces optimisation complexity and runtime while maintaining foreign-service protection and domestic coverage. The method also yields an interpretable ranking of transmitters that contribute most to harmful interference, supporting optimisation and spectrum planning.

Human mobility data has become an increasingly important component of urban analytics. Although the range of available mobility data sources has expanded substantially, access remains highly constrained by commercial restrictions, privacy concerns, and institutional barriers. Data protection procedures also often reduce the analytical value of released datasets. Synthetic mobility data has emerged as a promising solution, but existing methods differ substantially in their underlying mechanisms, the information they preserve, the outputs they generate, and the analytical questions they can support. Their comparative strengths and trade-offs remain insufficiently understood for urban analytics. This paper presents a structured review of synthetic human mobility data generation from an urban analytics perspective. We review the literature by methodological family and index it by the mobility outputs each family generates natively and the analytical capabilities those outputs enable. We first provide a taxonomy of synthetic data products, including population and persona representations, activity schedules, trip and tour records, trajectories, and aggregate mobility patterns. We then review the major methodological families, spanning mechanistic models, survey-driven population synthesis, activity- and agent-based simulation, deep generative models, transformer-based mobility language models, and LLM-agentic systems. Building on this synthesis, we introduce a Meaning-Population-Autonomy framework that characterises these methods along three dimensions: behavioural meaning, population grounding and scale, and generation autonomy. We consider these dimensions the principal requirements for downstream urban analytics. Few methods deliver behavioural meaning, population grounding and autonomous generation at once, and fewer still with generation constrained to feasible trajectories.

Generative models are increasingly used to solve scientific inverse problems, but existing evaluations still focus primarily on whether a method can produce a single plausible reconstruction. This is insufficient for ill-posed problems, where multiple solutions may be consistent with the same sparse or noisy observations. In these settings, a method can achieve strong pointwise accuracy while still failing to capture the true posterior through mode collapse, overconfident uncertainty, or averaging incompatible solutions. We introduce PosteriorBench, a benchmark for evaluating the distributional accuracy of generative inverse solvers. PosteriorBench evaluates four physics-based inverse problems: Darcy flow inversion, Poisson source recovery, carbon capture and storage, and light transport material inference. For each task, we construct high-fidelity reference posteriors using computationally heavy but established procedures such as rejection sampling and Markov chain Monte Carlo, enabling direct assessment of whether solvers recover the full set of solutions rather than the single best sample. We pair these references with a five-metric posterior evaluation suite: posterior-mean error, posterior-standard-deviation error, maximum mean discrepancy, sliced Wasserstein distance, and radially averaged power-spectrum error. These metrics assess pointwise accuracy, marginal uncertainty, distributional alignment, and global frequency fidelity. The benchmark spans sparse sensing, low-resolution observations, nonlinear forward models, varying noise levels, and multimodal priors, with a unified pipeline for distribution matching and uncertainty quantification. Our experiments reveal substantial distribution-matching gaps across current solvers, while showing that neural operators improve resolution robustness, and guidance weights and generation noise are key to posterior-variance calibration.

AI-generated RTL verification plans can satisfy a provider schema yet fail at the boundary to trusted execution. We present SecTB-RTL, an auditable framework covering 31 tasks and 124 authored hardware-security regressions. A deterministic non-AI baseline killed 36, 75, and 78 mutants at increasing resource limits. The first confirmatory run (C1-R2) failed before model execution because the provider rejected its response schema. After a schema-only repair made without viewing outcomes, a separately frozen follow-up run (C1-R3) completed 1,860 calls. The provider accepted 1,857 responses, but only nine passed the production semantic validator. The generation and execution rules did not match. We therefore preserve the run as an instrument-validation incident and report no prompt-effect estimate. This incident shows that provider or schema acceptance does not establish execution validity. Compilation and coverage are only diagnostics; the exact saved artifact must pass the full production path. A subsequent follow-up is excluded because it did not satisfy the preregistered evidence-completeness gate and is treated only as future work. We release the benchmark, failure-preserving contract, incident provenance, and governance controls needed to prevent infrastructure behavior from being misreported as model behavior.

Computational materials databases have become central infrastructure for data-driven discovery of inorganic materials, yet their growth remains strikingly uneven across property families. This perspective synthesizes a systematic survey of mainstream density functional theory (DFT) software, the computational cost and credibility of nineteen material-property families, and the coverage of existing computational databases, into a coherent picture of where the field stands and where it should go. We show that the ecosystem of first-principles codes is methodologically mature: for nearly every property of technological interest, at least one production-grade code can compute it.The binding constraint is no longer methodological capability but the economics of trust - which properties can be computed cheaply enough, and accurately enough, to be harvested at database scale. Mapping database coverage onto a Gartner-style readiness cycle reveals a sharp divide: ground-state structure, energetics, elasticity, and topology have reached routine production, while nine property families - including NMR/EPR parameters, core-level spectra, electron-phonon properties, thermal conductivity, and quantum transport - remain without any systematic computational database. We argue that these blank zones define the scientific opportunity of the next decade, and we propose a three-horizon roadmap: consolidating coverage and interoperability in the near term, industrializing mid-cost properties through surrogate-accelerated workflows in the medium term, and conquering the high-cost frontier through machine-learned interatomic potentials, autonomous computing infrastructure, and community governance in the long term.

All-atom structure predictors model diverse molecular interactions, but using their learned structural priors for binder design remains challenging. Here we present TorchCraft, a unified binder-design framework that optimizes sequence logits through a frozen all-atom predictor. Implemented in TorchFold, TorchCraft combines confidence, contact, geometric, and sequence-prior objectives within a shared optimization procedure for minibinders, framework-conditioned VHHs, cyclic peptides, and ligand-binding proteins. Using pretrained AlphaFold 3 weights, TorchCraft generated representative minibinders and VHHs with experimentally measured binding across four targets in each format, without post hoc sequence redesign. Computational benchmarks further demonstrated the framework's applicability to cyclic peptides and ligand-conditioned pocket design. TorchCraft extends predictor inversion to multiple binder formats and molecular contexts, providing a common framework for reusing all-atom structural priors in design.

SabreAgent uses a language model at design time to construct two components for lost-sales inventory control: a product-specific seasonal prior and a validation-selected capped base-stock policy family. During operation, statistical forecasting and inventory optimization use these frozen artifacts to determine orders, with zero language-model calls. We evaluate the approach on the $1{,}320$ instances of InventoryBench. Under the benchmark's cost assumptions, the operations-research core draws on a zero-lead-time optimality result and a projected-inventory rule for positive deterministic lead times. The latter computes replenishment shortfalls by propagating inventory using sales along simulated demand paths. The seasonal prior adds forecast variants alongside the original forecaster, and the selected policy family handles stochastic lead times with order destruction. SabreAgent scores $0.6311$, compared with $0.5380$ for the strongest published baseline, and ranks first in all six benchmark cells. Ablations attribute most of the gain to the OR core. In the paired analysis, the seasonal component adds $1.79\%$ across the three real-data cells, and the search component adds $2.3\%$ across the two stochastic-lead-time cells. These results demonstrate how model-generated priors and policy structure can improve an OR controller through design-time use.

This paper presents novel approaches to tackle two key challenges in topology optimization problems with buckling constraints: determining how many eigenvalues to aggregate and identifying the eigenvalue modality at the optimal design. We demonstrate the mathematical inconsistencies that arise when choosing an arbitrary fixed number of eigenvalues for aggregation. Specifically, if the multiplicity of the critical eigenvalues is smaller than the chosen subset size, coalescence with higher-order eigenvalues can occur. Neglecting these during aggregation causes incorrect sensitivities, while simply increasing the preselected eigenvalue count unnecessarily raises computational costs. To resolve this issue, we propose an approach that dynamically determines the exact number of eigenvalues required at each optimization iteration. The proposed approach reduces computation time significantly while maintaining competitive performance relative to the conventional method across the numerical experiments presented. Additionally, accurately predicting modality at the optimal point is crucial for understanding the buckled mode shapes of optimized designs. A new optimization formulation is proposed using the difference between eigenvalues to capture the true eigenvalue modality. This formulation is first validated on a classical 1D clamped column, successfully predicting both the bimodal solution and the optimal eigenvectors. The approach demonstrates that the optimal solutions for the wall reinforcement and shear-loaded hinged plate problems for the given set of parameters are trimodal and tetramodal, respectively.

Small-business owners need expert guidance on their own terms, across schedules, languages, and channels, but low premiums make exceptional, continuous human service uneconomic for much of the market. Combining public evidence, Kinro operational data, and an illustrative five-year service model, we show why traditional brokerage economics leave 35 million U.S. small businesses underserved. An AI-native brokerage can change those economics by performing and coordinating routine work continuously, while licensed professionals govern consequential exceptions and the brokerage remains accountable.

Designing road networks for wind farms in complex terrain is a challenging task, especially under tight construction budgets. Traditional manual methods are time-consuming and may yield suboptimal results. We propose a structured three-phase optimization framework, TriPhase, to automate and minimize road construction costs from corridor selection to earthwork. Phase one formulates corridor selection as a Steiner minimum tree problem over a terrain-aware graph, incorporating slope and curvature constraints. In phase two, each road segment undergoes horizontal alignment optimization using a bilevel model, where a mixed-integer program evaluates vertical alignment costs. To ensure solver compatibility and performance, the model is reformulated explicitly for Gurobi. The final phase applies a network-wide convex optimization model to refine vertical alignment. Numerical experiments on real-world sites demonstrate up to 14% cost savings compared to industry-standard manual designs, validating the framework's effectiveness and practical relevance.

Reliable prediction of crystallographic texture in laser powder bed fusion is critical for linking process conditions with anisotropic response and for qualification. However, black-box models may fail under shift and cannot distinguish weak data support from loss of physical validity. This study develops a two-stage physics-based model for <001> || BD (build direction) texture in Inconel 718. Stage 1 maps process variables to melting mode and melt pool geometry. Stage 2 predicts texture by combining an empirical physics model with a random-forest residual model. A k-nearest-neighbor weight attenuates residual corrections for poorly supported queries, while a study-specific areal beam-power-density criterion withholds predictions outside the adopted conduction envelope. Conformal intervals are evaluated on the retained physics-valid set, and SHAP and Sobol analyses assess residual sensitivity. Under a controlled leave-one-defocus-out evaluation, the physics anchor achieved R^2 = 0.778, against -0.001 for the black-box model and 0.750 for the gated hybrid. Under leave-one-group-out cross-validation, the gated hybrid reached R^2 = 0.592 against 0.538 for the black-box model. Retained-set coverage was 92.9% at a mean full width of 3.65 multiples of a uniform distribution (MUD) under grouped cross-validation and 100% at a width of 3.21 MUD under transfer to a withheld +80 mm defocus regime. An illustrative mapping produced a retained BD elastic-modulus span of 127-187 GPa. On nine conditions from a separately built sample set, the framework withheld three, attenuated three, and matched the measured ordering for the rest. Separating data applicability, physics validity, and predictive uncertainty into distinct decisions lets the framework transfer where an unconstrained model does not, and withhold predictions where no model class performs adequately.

The reuse of metal powders in directed energy deposition using laser powder offers promising sustainability benefits for additive manufacturing, yet its impact on part quality remains unknown. This study investigates the influence of powder reuse on the directed energy deposition process of Inconel 625. Virgin powder was first characterized in terms of flowability, morphology, size and chemical composition, then used to manufacture parts under fixed process parameters. These parts were analysed through two configurations (as-built and hot isostatically pressed) to assess microstructural evolution and mechanical performance. Results show that hot isostatic pressing reduces porosity and promotes grain recrystallization, enhancing ductility while decreasing tensile strength. Recovered powders from one manufacturing cycle, were also characterized. Particle size distribution and morphology remained stable, interstitial contents, particularly oxygen, increased, potentially affecting laser-material interaction and melt pool behaviour in future production. These findings highlight the importance of evaluating powder reuse through a full-process approach, from powder to final part. Future work will focus on the tensile and fatigue performance of parts produced with recovered powders.

A piezoelectric transducer embedded in a pitch-plunge aerofoil with a finite-mass trailingedge flap converts the limit-cycle oscillation that follows flutter into electrical power. The design findings for such a harvester have so far been obtained with incompressible strip theory, whose aerodynamic state is a handful of lag variables. Here the same section, the same transducer and the same test cases are coupled instead to the two-dimensional compressible Euler equations, giving a full-order model of twelve thousand states, and the two aerodynamic models are placed side by side on the flutter boundary, on the limit cycle and on the harvested power, with the strip-theory results compared against higher fidelity aerodynamic modelling provided by CFD. The degree of freedom carrying the transducer remains the first-order design variable, and the ranking of the mountings and the position of the optimum in the coupling and load-resistance plane are unchanged, while strip theory is found to underpredict the harvested power of the compressible section and to overstate the effect of the transducer on stability where the electrical time constant meets the flutter frequency. A nonlinear reduced model of four states, built on eigenvectors of the coupled Jacobian at the velocity of interest, reproduces the frequency of the cycle, its pitch amplitude, the transducer voltage and the mean power, and misstates the proportion of plunge to pitch in the orbit and its phase. That error is shown to be independent of the amplitude of the cycle and to survive enlargement of the basis, which places it in the retained subspace rather than in the order of the expansion, and suggests that such models should be judged on the shape of the orbit rather than on a single amplitude.