Optimal Design

Many methods for automated multi-agent system design optimize prompts and topologies during an initial design stage and then deploy the resulting system unchanged on subsequent samples. Experience from these samples is rarely consolidated into reusable system updates, while accuracy-oriented designs may incur high token costs. We introduce EMAS (Evolving Multi-Agent System), which uses this experience to revise MAS topology and prompts without updating LLM parameters, either to improve accuracy or to reduce cost. EMAS converts traces into structured diagnoses that specify a revision operation and target. It generates a candidate revision only when the same diagnosis recurs across samples and applies it only if paired validation against the current MAS meets the corresponding acceptance criterion. Across four benchmarks and two LLMs, EMAS attains the highest task-weighted overall accuracy for both backbones and is best or tied in six of eight model--benchmark settings. Within two evolution epochs, EMAS achieves relative gains of 6.30% and 20.10% in task-weighted accuracy on Kimi-K2-6 and Qwen3.6-27B, respectively. On MBPP with Qwen3.6-27B, EMAS raises accuracy from 55.09% to 89.12% while reducing token use per task by 62.2%. These results show that EMAS can turn experience from new samples into reusable updates to MAS topology and prompts.

We present a method for designing deep neural networks (DNNs) for intermittent, energy-autonomous, on-device learning on microcontroller units (MCUs). In mobile applications where the energy can run out, e.g., when solar-powered, executing artificial intelligence (AI) faces a technical issue as learning can be interrupted at any time. Our approach combines a hardware-aware energy prediction model with multi-objective optimization (MOO), enabling offline DNN optimization at the design stage without repeated deployment and online testing on the target MCU. Our proposed energy predictor estimates per-layer energy consumption for both DNN inference and training, including the intermittent checkpointing overhead, based on implementation-specific compute and memory features extracted from the DNN model. We validate our approach using autoencoders for anomaly detection on a Cortex-M4 MCU, where our predictor achieves a weighted absolute percentage error of 16.6%, which is sufficient for reliable architecture selection under intermittency constraints. As a result, this work bridges the gap between MOO, automated DNN design, deployment on energy-harvesting systems, and intermittent learning, truly enabling autonomous AI at the edge.

Does adding a reasoning step make a Vision-Language-Action (VLA) model more robust to perturbation? Intuitively, a policy that reasons before acting should absorb a perturbed input better than one that maps observations directly to actions. We test this premise head-on across three models that span the reasoning spectrum (no reasoning, a text chain-of-thought, and a latent iterative loop), perturbing each at the vision, reasoning, and action stages on LIBERO and SimplerEnv. Two questions organize the study: does the reasoning design shift robustness, and can the reasoning be read back at runtime as a safety signal? We find that the latent-iterative model is by far the least robust: under both stochastic noise and white-box perturbation its task success collapses, while the other two hold. This fragility is structural rather than cumulative: varying the reasoning depth at inference barely moves it. Reasoning outputs can in principle be monitored, but the monitors fail under fair tests. A plan--action consistency probe that looks near-perfect under naive evaluation falls to chance under adaptive attack. Under matched-FPR calibration, fusing it with an action-anomaly probe never lifts defended success above undefended. Scoped to these output-level behavioral probes under white-box vision-stage attack, this ceiling is a precondition that any viable defense must first satisfy.

We design and analyze \underline{M}echanism-\underline{E}nforced \underline{S}equential \underline{HA}lving (MESHA), an algorithm for Best Arm Identification (BAI) in strategic linear bandits. In this setting, each arm may strategically misreport its feature vector to maximize the probability of being identified as the best arm, when rewards are generated from the arms' true but unobservable features. The design of MESHA applies the naïve uniform sampling rule and an epoch-wise Grim Trigger Condition (GTC): the former reduces the impact of arms' strategic behaviours and the latter eliminates arms whose reported features severely deviate from the ground truth. Considering an arbitrary Nash Equilibrium, we prove that any arm would attempt to pass the GTC check to maximize its identified probability and derive an upper bound on the failure probability of MESHA within a fixed budget $T$. We also show that state-of-the-art linear BAI algorithms with $G$-optimal design would fail in such strategic environment, as the optimal design (OD)-based sampling rule based on strategically reported features may {\it starve} the optimal arm of any sampling budget. Finally, extensive numerical experiments indicate that MESHA outperforms baselines that rely on OD-based sampling rules as well as the feature-agnostic baselines, corroborating the efficacy of MESHA.

With the growing demand for satellite sensing and communication, the limited wireless resources are difficult to support multiple satellite systems. Therefore, it is desired to investigate integrated sensing and communication (ISAC) in low Earth orbit (LEO) satellite systems to enable multi-functionality within a single satellite, thereby saving both spectrum and orbital resources. In this paper, a framework for ISAC in LEO satellite systems is established, where a satellite can simultaneously sense multiple targets and serve multiple communication users (CUs) over the same spectrum. Considering the limited onboard energy of satellite, a novel robust beamforming design algorithm is developed with the goal of minimizing total transmit power while satisfying the mean squared error (MSE) requirements for sensing and signal-to-interference-plus-noise ratio (SINR) requirements for communication in presence of channel phase uncertainty which exacerbates the cross-functional interference. According to theoretical analysis, the proposed algorithm for ISAC in LEO satellite systems is effective. Moreover, extensive simulations confirm the superiority of the proposed algorithm over baselines.

Aerial manipulation with multirotor platforms enables physical interaction in complex environments, but rotor-induced airflow remains a critical limitation for tasks involving airflow-sensitive targets or surroundings. This paper presents an optimization-based design framework for modular aerial manipulators that jointly considers task wrench feasibility, end-effector placement, and airflow exposure constraints. We first introduce a novel categorization of target-side airflow tolerance and formulate the corresponding exposure requirements as geometric constraints. To efficiently model rotor-induced airflow, we introduce a compact cone-sphere envelope that approximates the spreading structure of a quadrotor's airflow while preserving computational tractability for optimization. Building on this formulation, we propose a reconfiguration optimization that adapts a modular aerial manipulator to diverse task wrench requirements while enforcing both target-side airflow exposure and intra-platform airflow interference constraints. Unlike prior designs that assume a fixed end-effector location, the proposed framework optimizes the end-effector placement together with the platform configuration. Scalability experiments and ablation studies validate the effectiveness of the proposed framework.

Inverse design of mechanical metamaterials seeks a periodic unit cell whose homogenized elastic properties meet a prescribed target, but current learning-based methods are data-hungry, mostly interpolative, and provide no guarantee that the generated design satisfies the specification. We introduce CertMix, a data-efficient framework that represents each exemplar unit cell as a small periodic neural implicit field, specifically a SIREN signed-distance decoder overfit from a shared anchor, so that exemplar weight vectors become aligned and directly comparable. The key observation is that, in this aligned weight space, the homogenized elasticity tensor is approximately linear in the mixing coefficients. Targeted design therefore reduces to a small constrained affine-mixing problem solved with a differentiable periodic homogenizer in the loop. Negative coefficients enable extrapolation beyond the exemplar range, a linearity-mismatch trust region keeps blends valid, and split-conformal calibration converts the mismatch signal into a distribution-free certificate on achieved-property error. From as few as 50 exemplars, CertMix attains a scaled property error of $10^{-4}$, roughly two to three orders of magnitude below conditional generative baselines trained on 1000 cells. It remains accurate far outside the exemplar range, is $57\times$ faster than per-target topology optimization while avoiding checkerboards and enclosed voids, and extends to spatially graded fields, 3D triply periodic surfaces, and a certified running-shoe midsole application.

World 1-1 of Super Mario Bros is widely celebrated as a masterclass in game design: its progressive structure is credited with teaching players core mechanics through the level itself. We ask whether that structure is empirically measurable using reinforcement learning. We implement World 1-1 from scratch as a fully discrete environment and compare four algorithms -- Q-Learning, SARSA, Monte Carlo, and Deep Q-Network (DQN) -- across three progressively complex versions of the same level. Monte Carlo emerges as the strongest agent (94.9% $\pm$ 1.5% win rate), outperforming DQN (76.4% $\pm$ 3.4%) by learning to maximize intermediate rewards along winning paths rather than taking the most direct route. We then use Monte Carlo in a curriculum experiment permuting World 1-1's six canonical segments across twelve conditions. Canonical ordering converges fastest, achieves the highest learning efficiency, and is the only condition with zero catastrophic failures; no random permutation matches all three criteria simultaneously. These results provide, to the best of our knowledge, the first empirical validation that World 1-1's canonical design encodes genuine pedagogical structure: one that measurably accelerates learning and cannot be replicated by chance.

As deep learning for physical systems continues to grow in popularity, efforts to improve generalizability have primarily focused on designing architectures that embed physical constraints. However, for machine-learning surrogate climate models (emulators), we show that the low structural diversity in existing scenarios commonly used to generate training data places a ceiling on predictive skill. Here, we examine whether training datasets themselves can be optimized to improve generalization. We introduce a method to create datasets that produce emulators capable of generalizing to new, structurally different scenarios absent from the training data. We use a differentiable Simple Climate Model (SCM) to calculate the sensitivity of emulator loss to perturbations in the training data, iteratively updating the training data to maximize emulator skill. For an SCM, training on one scenario optimized in this fashion outperforms an emulator trained on six standard ScenarioMIP pathways. We achieve this higher predictive skill despite training on a smaller dataset, finding that our emulator successfully isolates distinct physical behaviors of different climate forcing agents (e.g., greenhouse gases vs. aerosols) without single-forcing runs. We then demonstrate that scenarios optimized using an SCM, when used to drive an intermediate-complexity climate model, produce a training dataset that yields a more skillful emulator than training on ScenarioMIP outputs. Our results suggest that, in the compute-constrained environment of running full-scale climate models, generating a small number of dynamically rich scenarios provides greater marginal value for emulation and characterizing system responses than expanding the suite of traditional emissions pathways.

Finding D-optimal designs for generalized linear models (GLMs) is challenging due to the dependence of the Fisher information matrix on unknown parameters and the lack of closed-form solutions, particularly when input factors include both discrete and continuous variables. Although classical algorithms and recent metaheuristic approaches have offered partial solutions, there remains a need for robust and computationally efficient methods. In this paper, we propose a penalized Particle Swarm Optimization (PSO) approach, named $p$-PSO. Here we introduce a new, general-purpose penalty formulation for constrained optimization and demonstrate its effectiveness in optimal design problems. The formulation is algorithm-agnostic and applicable to a broad class of black-box optimization methods. Results show that the method is highly efficient, with its primary contribution being a penalty formulation that enables the direct use of an off-the-shelf PSO algorithm and extends naturally to more general constrained optimization tasks.

This work presents a deterministic, machine-assisted framework for SI-compliant PCB design based on the Earth Mover's Distance (EMD). In contrast to conventional surrogate-based optimization methods that rely on iterative black-box search procedures, the proposed approach follows an interpretable, sequential evaluation strategy. Neural surrogate models are first used to efficiently predict waveform describing features from topology-dependent design parameters. A decision tree then acts as a physically motivated quality gate that identifies SI-compliant waveforms according to predefined SI criteria. Within the resulting valid solution space, the Earth Mover's Distance is employed as a similarity metric to rank candidate designs according to their proximity to an ideal reference signal. This enables not only the deterministic identification of admissible parameter regions but also a transparent prioritization of physically superior solutions without inverse modeling or stochastic search procedures. The methodology is demonstrated using a large-scale set of simulated DDR3 fly-by waveforms. By combining surrogate prediction, interpretable classification, and EMD-based waveform evaluation, the framework provides an explainable and computationally efficient alternative to conventional optimization strategies for supporting PCB development with AI-based methods.

A growing failure mode in agent evaluation and training is that models can achieve high evaluation scores by exploiting shortcuts instead of solving the intended task, producing deceptive performance. This makes evaluation scores unreliable as measures of true task-solving ability. We propose CapCode, a framework for constructing coding datasets with randomized tests whose best achievable non-cheating performance is deliberately capped below one. This capped-performance design gives evaluation scores a clearer interpretation: scores substantially above the cap are implausible and therefore provide evidence of cheating. To prevent cheating, we propose CapReward, a reward design based on the CapCode principle to discourage optimization beyond the cap. Experiments across multiple datasets show that CapCode detects cheating while preserving performance ranking of models, and CapReward reduces cheating behavior, yielding models that better follow the intended task specification.

Offline multi-objective optimization (Offline MOO) seeks Pareto-optimal designs from static datasets without additional environment interactions. Existing generative methods typically guide sampling with external surrogate or preference models, which adds training complexity and may provide unreliable guidance. We propose ParetoPilot, a plug-and-play method that guides designs to Pareto front at inference time using a pre-trained conditional diffusion model without any surrogate. ParetoPilot introduces an Infer-Perturb-Guide (IPG) engine within the reverse diffusion process. IPG first infers the individual conditional target for each sample in the batch by aligning its conditional and unconditional predictions. It then perturbs these targets collectively across the batch, balancing convergence toward the Pareto front and diversity among samples. Finally, the engine guides the generative trajectory toward the Pareto front by injecting these perturbed targets via standard Classifier-Free Guidance (CFG). Experiments on 51 tasks demonstrate that ParetoPilot achieves the best overall ranking among 16 methods and competitive hypervolume improvement.

Fin Ray-inspired soft grippers offer a promising solution for gently handling delicate, irregular objects, especially in agriculture. The objective of this research is to design, fabricate, and model a Fin Ray Effect (FRE) soft gripper finger to enable precise force control in future applications. This design aims to gently grasp delicate agricultural products, such as tomatoes, that require both adaptability and accurate force application. To address the inherent challenges of soft robotics, including nonlinear behavior, infinite degrees of freedom, and variable material properties, the Finite Rigid Elements Method (FREM) was employed for modeling. This method preserves analytical accuracy while providing a reliable foundation for the development of a force controller in later stages. A detailed Finite Element Model (FEM) was created using ANSYS, and the analytical results were validated through simulation and experimental testing. The gripper's fingers were optimized based on four key criteria: tip displacement, total deflection, stress distribution, and contact force. The optimal finger configuration includes a length of 30 mm, rib spacing of 10 mm, seven ribs angled at -15 deg, and a rib thickness of 1 mm. Theoretical modeling using the FREM predicted finger deformation with a 3% error, while the ANSYS numerical model achieved 2% error.

Messenger RNA (mRNA) sequences as therapeutics require optimized design to ensure efficient translation, structural stability, and minimal immunogenicity. This study presents a two-stage in-silico framework that integrates deep learning and evolutionary computation for rational mRNA optimization instead of existing state-of-the-art models. In the first stage, a pretrained CodonTransformer (BERT-like Large Language Model) generates biologically coherent mRNA sequences encoding the target antigen. In the second stage, a genetic algorithm (GA) evolves these candidate sequences through codon-aware crossover and synonymous mutation guided by human codon usage preferences. Fitness functions for evaluation combined translation-related metrics (CAI, tAI, codon-pair bias), mRNA structural stability (local and global MFE via RNAfold, GC content), and reduced immunogenicity (CpG/UpA motif frequency). Over successive generations (38th, 40th, and 42nd), the GA improved (achieved CAI values of 0.73 to 0.74 and tAI values of 0.63 to 0.64) CAI and tAI by over 6% and codon-pair bias is high and consistent (0.97 ) and improved ribosomal accessibility at the 5' end, with an unpaired_30 fraction reaching 0.87; Global Minimum Free Energy (MFE) converged to a balanced range of -346 to -356 kcal/mol, achieving approximately 84% base-paired structural stability, and reduced immune-stimulatory motifs - lowering the average immune penalty to 27.3 in the final generation. Linear Design produces hyper-stable transcripts (MFE < - 2000 kcal/mol) that risk translation inefficiency due to extreme rigidity, and BiLSTM-CRF focuses solely on high CAI (0.96 to 0.98) without structural constraints, our framework achieves an optimal translation-stability equilibrium, highlighting the proposed BERT-GA framework as an effective, data-driven approach for the design and optimization of in-silico mRNA sequences.

Bayesian optimal experimental design (BOED) selects experiments to maximize information gain about model parameters. However, in decision-critical settings, reducing parameter uncertainty does not necessarily improve downstream decisions, as only specific parameter directions relevant to the objective truly matter. We propose GoBOED, a goal-driven BOED framework that directly optimizes experimental designs for a specified decision-making objective. GoBOED combines an amortized variational posterior surrogate with a differentiable convex decision layer, enabling gradient-based design optimization that is fully decision-focused. We theoretically show that GoBOED gradients are insensitive to parameter directions irrelevant to the decision objective, providing a formal justification for why goal-driven design achieves equivalent decision quality over a wider set of experimental designs than information-gain maximization. Empirically, across source localization, epidemic management, and pharmacokinetic control, GoBOED identifies designs that better align with downstream decision objectives and reveals that near-optimal design windows are substantially wider than those predicted by goal-agnostic BOED approaches.

RNA design consists of discovering a nucleotide sequence that optimizes predefined criteria, such as secondary structure. It is useful for synthetic biology, medicine, and nanotechnology. We propose Montparnasse, a Monte Carlo search framework based on Generalized Nested Rollout Policy Adaptation, augmented with a problem-specific prior, slow and long adaptation at level 1, and a lexicographic multicriteria evaluation. Montparnasse solves all 100 puzzles of the Eterna100 V1 benchmark consistently faster than DesiRNA, the previous state of the art, across all time limits, reaching full coverage more than three times faster overall. On messenger RNA secondary structure optimization for hemoglobin alpha, it identifies sequences with more paired bases than the MFE-optimal solution of LinearDesign.

We study optimal experimental design for multinomial logit (MNL) bandits, where an agent repeatedly selects a subset of $K$ items from a ground set of size $N$ and observes single-choice feedback. Unlike linear or generalized linear bandits, MNL bandits have a combinatorial action space, which makes classical optimal design approaches and naive optimization over all subsets computationally intractable. We propose a computationally efficient optimal design framework for MNL models that achieves both statistical efficiency and scalability through two complementary approaches: (i) an exact or certified-approximate reformulation of the design oracle as a $0$-$1$ mixed-integer linear program (MILP) with solver-certified early stopping, and (ii) a fully polynomial-time lifted design that replaces the nonlinear objective with a tractable surrogate. Using the Kiefer-Wolfowitz equivalence theorem, we establish near G-optimality guarantees and characterize the induced statistical-computational trade-offs. As an application, we develop a best assortment identification algorithm for MNL bandits with linear utilities and non-uniform revenues, and prove an instance-dependent sample complexity of $\tilde{O}\big(\frac{d \log N}{Δ^2}\big)$, where $d$ is the feature dimension, $N$ is the number of arms, and $Δ$ is the minimum revenue gap.

Online experiments in ads, recommendation, and member-experience systems are often planned before the dominant interference mechanism is known. A treatment may propagate through budgets, inventory, producer exposure, graph spillovers, or temporal carryover, making the randomization design itself a statistical decision. We formulate this problem as robust design selection over uncertain exposure mechanisms. Given a finite catalog of six implementable designs, the selector compares each design by worst-case planning risk over an ambiguity set. The risk combines exposure bias, assignment-unit variance, minimum detectable effect, contamination or carryover, operational cost, and estimand mismatch. For theoretical justification, the paper develops a geometry-aware guarantee, stating that design bias is bounded by Wasserstein distance to the launch exposure distribution, and this penalty is minimax tight under Lipschitz exposure response. We also prove finite-catalog approximation and a robust selector theorem with excess-risk control, exact recovery under separation, and certified shortlists when the risk surface is flat. Empirically, the same selector gives different recommendations across samples from public datasets. It selects user-randomization on Criteo ads with dimensionless robust risk 1.295, switchbacks on Open Bandit-bts/men with risk 2.105, and cluster-randomization on KuaiRand with risk 2.240. The Open Bandit case stresses known but uneven logging support, with propensities from 0.00006 to 0.594 and a 5.17% IPS effective-sample share. Overall, the paper contributes an interference-aware experiment design framework based on mechanism-robust design decisions, where the output is either a justified design choice or an uncertainty shortlist.

Distributed space antennas using electromagnetic formation flight (EMFF) are a promising architecture for large-aperture, long-life space communication systems. Their feasible aperture, however, is governed by coupled constraints on antenna performance, satellite mass, power generation, coil geometry, and formation-keeping power. This paper proposes a system-level design framework for EMFF-based distributed space antennas. It links phased-array requirements with satellite-level sizing constraints and provides a static grid-based reference for designing feasible apertures under a fixed system mass. Unlike our previous bucket-brigade disturbance-compensation model, the formation-maintenance requirement is incorporated through a control index derived from distributed-control simulations. This index is integrated into an antenna-aperture maximization problem with sizing, power, coil, and sidelobe-envelope constraints. Parametric case studies examine margin magnetic moment, prescribed transmit power, and large inter-satellite spacing. Results show that increasing system mass improves footprint reduction or effective isotropic radiated power only while satellite-level design headroom remains. In direct-to-device cases with 0.15 m spacing, generated-power and coil-geometry constraints dominate the feasible aperture. In the 0.60 m large-spacing case, the required coil burden can exceed satellite-level mass, size, and power capacities, making the design infeasible despite favorable communication performance. The proposed framework enables the design and evaluation of feasible static grid-based EMFF distributed antennas under coupled antenna, satellite, and control constraints.

This paper presents a quadratic unconstrained binary optimization-based formulation framework for robot design optimization using kinematic structure-level evaluation metrics. In the proposed framework, classical computation is used to evaluate design-dependent metrics while the resulting combinatorial selection problem is formulated in a structure compatible with quantum annealing-based optimization. A robotic hand is adopted as a representative case study, as its performance is determined by both the individual kinematic characteristics of each finger and interaction terms. The proposed formulation incorporates individual design rewards, overlap workspace interactions, one-hot constraint, and structural dependency penalties into a unified quadratic model. A 27-variable robotic hand design problem is constructed, and simulated annealing is used as a classical baseline to verify the feasibility of the formulation. Quantum annealing is further performed to examine the applicability of the proposed formulation to annealing-based hardware execution. The results show that feasible design combinations satisfying both one-hot selection and pairwise constraints can be obtained, with the observed objective-value range becoming narrower as the number of reads increases. In addition, the formulation process is discussed for other robotic systems. The proposed framework provides a generalized approach for transforming kinematic structure-based robot design problems into combinatorial optimization problems.

Categorical structural optimization under aleatoric uncertainty is challenging because each design variable must be selected from a finite catalog of admissible instances, while each candidate design may require expensive stochastic finite-element evaluations. Existing latent-space optimization strategies can reduce the dimensionality of catalog attributes, but they often treat the reduced space as a continuous search domain. The resulting continuous optimum must then be rounded off to a nearby catalog instance, which may alter the objective value, constraint status, or physical interpretation of the design. To address this issue, this paper proposes the \textbf{C}ategorical \textbf{O}ptimization with \textbf{B}ayesian \textbf{A}nchored \textbf{L}atent \textbf{T}rust Regions (\textbf{COBALT}) framework for high-dimensional categorical Optimization Under Uncertainty. COBALT first embeds the physical catalog into a low-dimensional latent representation and locks the mapped instances as a discrete anchored graph. A data-independent random tree decomposition is then used to provide bounded-complexity additive modeling over high-dimensional categorical variables. On this anchored domain, an additive SAAS-GP surrogate is fitted to heteroscedastic MC-FEA observations, and a trust-region discrete graph acquisition search selects the next admissible catalog configuration without continuous relaxation or rounding-off. The proposed strategy is applied to robust design optimization of complex bar structures, considering structural weight, strain energy, and local buckling performance. By evaluating only valid catalog designs through the MC-FEA oracle, COBALT preserves physical admissibility throughout the active learning loop and improves the efficiency of robust categorical structural optimization.

When, in terms of the number of data points, the size of a dataset exceeds available computing resources, or when labeling is expensive, an attractive solution consists of selecting only some of the data points (subdata) for further consideration. A central question for selecting subdata of size $n$ from $N$ available data points is which $n$ points to select. While an answer to this question depends on the objective, one approach for a parametric model and a focus on parameter estimation is to select subdata that retains maximal information. Identifying such subdata is a classical NP-hard problem due to its inherent discreteness. Based on optimal approximate design theory, we develop a new methodology for information-based subdata selection, resulting in subdata that approaches the optimal solution. To achieve this, we develop a novel algorithm that applies to a general model, accommodates arbitrary choices of $N$ and $n$, and supports multiple optimality criteria, and we prove its convergence. Moreover, the new methodology facilitates an assessment of the efficiency of subdata selected by any method by obtaining tight lower and upper bounds for the efficiency. We show that the subdata obtained through the new methodology is highly efficient and outperforms all existing methods.

Deploying machine learning models across diverse well portfolios requires generalisation to wells with design parameters outside the training distribution. Current data-driven approaches to virtual flow metering (VFM) and bottomhole estimation typically treat each well independently or ignore the influence of well design on operational behaviour. We present WISE (Well Intelligence and Systems Engineering Foundation Model), a design-aware, physics-informed multi-task model that integrates three complementary mechanisms: Feature-wise Linear Modulation (FiLM) and cross-modal attention to condition operational embeddings on well design parameters; multi-task learning for simultaneous prediction of flow rates, bottomhole conditions, and flow regime classification; and structural mass conservation with soft physics constraints derived from well engineering principles. Evaluation on the ManyWells benchmark (2000 simulated wells, $10^6$ data points) demonstrates that design-aware models reduce VFM prediction error by up to $13\times$ compared to design-unaware baselines, and that physics constraints reduce negative flow predictions by 65%. Flow regime classification achieves 97.7% bottomhole accuracy, providing continuous well integrity monitoring without additional sensors. The methodology transfers to real operational data from five Equinor Volve producers (oil rate $R^2 = 0.89$, bottomhole pressure $R^2 = 0.98$, water rate $R^2 = 0.97$). The trained model additionally serves as a fast surrogate for integrity-aware well design optimisation over a 24-dimensional design space, with more than $1000\times$ speedup over drift-flux simulations. These results demonstrate that design awareness, physics enforcement, and multi-task learning are essential and complementary ingredients for foundation models intended to operate across large well portfolios.

In the design stage of robotic hands, it is not straightforward to quantitatively evaluate the effect of phalanx length ratios on dexterity without defining specific objects or manipulation tasks. Therefore, this study presents a framework for optimizing the phalanx length ratios of a five-finger robotic hand based on potential dexterity within a kinematic structure. The proposed method employs global manipulability, workspace volume, overlap workspace volume, and fingertip sensitivity as evaluation metrics, and identifies optimal design configurations using a weighted objective function under given constraints. The reachable workspace is discretized using a voxel-based representation, and joint motions are discretized at uniform intervals for evaluation. The optimization is performed over design sets for both the thumb and the other fingers, and design combinations that do not generate overlap workspace are excluded. The results show that each phalanx does not contribute equally to the overall dexterity, and the factors influencing each phalanx are identified. In addition, it is observed that the selection of weighting coefficients does not necessarily lead to the direct maximization of individual performance metrics, due to the non-uniform distribution of evaluation measures within the design space. The proposed framework provides a systematic approach to analyze the trade-offs among reachability, dexterity, and controllability, and can serve as a practical guideline for the kinematic design of multi-fingered robotic hands.

Modern AI systems increasingly rely on workflows composed of multiple interacting agents, some powered by large language models (LLMs) and others by conventional computational modules. This paper analyzes the fundamental tradeoffs between latency, reliability, and cost in LLM-enabled agentic workflows. We introduce performance models for both LLM and non-LLM agents that capture the relationship between computational effort and output quality, incorporating the impact of reasoning and output tokens for LLM agents using a parametric exponential reliability function. Then, we study the design of sequential workflows under latency and cost constraints. Main results include a water-filling token allocation policy and characterizations of optimal workflow reliability in terms of shadow prices.

Discovering optimal designs through sequential data collection is essential in many real-world applications. While Bayesian Optimization (BO) has achieved remarkable success in this setting, growing attention has recently turned to context-specific optimal design, formalized as Contextual Bayesian Optimization (CBO). Unlike BO, CBO is inherently more challenging as it must approximate an entire mapping from the context space to its corresponding optimal design, requiring simultaneous exploration across contexts and exploitation within each. In many modern applications, such tasks arise across multiple potentially heterogeneous but related clients, where collaboration can significantly improve learning efficiency. We propose CCBO, Collaborative Contextual Bayesian Optimization, a unified framework enabling multiple clients to jointly perform CBO with controllable contexts, supporting both online collaboration and offline initialization from peers' historical beliefs, with an optional privacy-preserving communication mechanism. We establish sublinear regret guarantees and demonstrate, through extensive simulations and a real-world hot rolling application, that CCBO achieves substantial improvements over existing approaches even under client heterogeneity. The code to reproduce the results can be found at https://github.com/cchihyu/Collaborative-Contextual-Bayesian-Optimization

Kirigami is an increasingly useful fabrication method to produce shape-programmable metamaterial structures. However, inverse design remains difficult because deployment is nonlinear, and feasible cut layouts must satisfy discrete compatibility rules, avoid overlap, and map one target shape to valid designs. We present RL-Kirigami, an inverse design framework that combines optimal-transport conditional flow matching (OT-CFM) with reinforcement learning to generate compatible ratio fields for compact reconfigurable parallelogram quad kirigami. A marching decoder enforces global geometric compatibility, and Group Relative Policy Optimization (GRPO) aligns the generator with nondifferentiable rewards for silhouette matching, feasibility, and ratio-field regularity. Across procedurally generated target shape instances, a single sample from the pretrained OT-CFM prior reached $94.2$ sIoU and outperformed solver baselines while reducing forward simulator evaluations from hundreds to 1. GRPO improved accuracy to $94.91$ sIoU and, with regularity included, reduced $\mathrm{TV}(\mathbf{x})$ from 0.95 to 0.81 while maintaining $94.83$ sIoU. Generated layouts were exported to DXF and laser-cut in $50~μ\mathrm{m}$ polymeric sheets to produce deployable prototypes in $8.0 \pm 1.0$ minutes per part. These results support a manufacturing-aware inverse design workflow for deployable kirigami metamaterials under hard geometric feasibility constraints.

Inverse design aims to find design parameters $x$ achieving target performance $y^*$. Generative approaches learn bidirectional mappings between designs and labels, enabling diverse solution sampling. However, standard conditional flow matching (CFM), when adapted to inverse problems by pairing labels with design parameters, exhibits strong sensitivity to their arbitrary ordering and scaling, leading to unstable training. We introduce Diagonal Flow Matching (Diag--CFM), which resolves this through a zero-anchoring strategy that pairs design coordinates with noise and labels with zero, making the learning problem provably invariant to coordinate permutations. This yields substantially lower round-trip error than CFM and invertible neural network baselines across design dimensions up to $P{=}784$, including order-of-magnitude gains on several benchmarks. We develop two architecture-intrinsic uncertainty metrics, Zero-Deviation and Self-Consistency, that enable three practical capabilities: selecting the best candidate among multiple generations, abstaining from unreliable predictions, and detecting out-of-distribution targets; consistently outperforming ensemble and general-purpose alternatives across all tasks. We validate on airfoil, gas turbine combustor, scalable analytical benchmarks, a photonics inverse-design task, and an image-statistics benchmark.

In the era of AI-driven science and engineering, we often want to design discrete objects in silico according to user-specified properties. For example, we may wish to design a protein to bind its target, arrange components within a circuit to minimize latency, or find materials with certain properties. Given a property predictive model, in silico design typically involves training a generative model over the design space (e.g., protein sequence space) to concentrate on designs with the desired properties. Distributional optimization$\unicode{x2013}$which can be formalized as an estimation of distribution algorithm or as reinforcement learning policy optimization$\unicode{x2013}$finds the generative model that maximizes an objective function in expectation. Optimizing a distribution over discrete-valued designs is in general challenging because of the combinatorial nature of the design space. However, many property predictors in scientific applications are decomposable in the sense that they can be factorized over design variables in a way that could in principle enable more effective optimization. For example, amino acids at a catalytic site of a protein may only loosely interact with amino acids of the rest of the protein to achieve maximal catalytic activity. Current distributional optimization algorithms are unable to make use of such decomposability structure. Herein, we propose and demonstrate use of a new distributional optimization algorithm, Decomposition-Aware Distributional Optimization (DADO), that can leverage any decomposability defined by a junction tree on the design variables, to make optimization more efficient. At its core, DADO employs a soft-factorized "search distribution"$\unicode{x2013}$a learned generative model$\unicode{x2013}$for efficient navigation of the search space, invoking graph message-passing to coordinate optimization across linked factors.

Rigid link flapping mechanisms remain the most practical choice for flapping wing micro-aerial vehicles (MAVs) to carry useful payloads and onboard batteries for free flight due to their long-term durability and reliability. However, MAVs with these mechanisms require significant weight reduction to achieve high agility and maneuverability. One approach involves using single-DOF planar rigid linkages, which are rarely optimized dimensionally for high lift and low power, considering their sweeping kinematics and the unsteady aerodynamic effects. We integrated a mechanism simulator based on a quasistatic nonlinear finite element method with an unsteady vortex lattice method-based aerodynamic analysis tool within an optimization routine. We optimized three different mechanism topologies from the literature. Significant power savings were observed up to 34% in some cases, due to increased amplitude and higher lift coefficients resulting from optimized asymmetric sweeping velocity profiles. We also conducted a robustness analysis to quantify performance sensitivity to manufacturing tolerances. It provided a trade-off between performance and reliability and revealed the need for tight manufacturing tolerances and careful material selection. Finally, the analysis helped select the best mechanism topology, as we observed significant variation in sensitivity to manufacturing tolerances and peak input torque values across different topologies for a given design lift value. The presented unified computational tool can find application in flapping mechanism topology optimization, as it can simulate any generic single-DOF planar rigid linkage without supplying kinematics manually.