Bayesian Experimental Design

Choosing a recovery process for scale-up requires connecting laboratory results with product requirements, process costs, and scale effects. We analyze records from Pacific Northwest National Laboratory's Computer Intelligence for Critical Element Recovery and Optimization (CICERO) workflow for autonomous selective precipitation. Active learning uses prior results to choose experiments. In a conditional retrospective benchmark with fitted models and recycled neodymium-iron-boron (NdFeB) magnet records, active learning finds the best recorded result with fewer experiments than nonadaptive space filling. Enrichment is the selected rare-earth-to-iron ratio relative to that in the feed. Adaptive policies reach the recorded enrichment maximum by 16 to 24 wells (individual experiments), versus 48. Our two-stage reconstruction ties two adaptive alternatives at 16 wells. Conditional analyses of recycled samarium-cobalt (SmCo) magnets show a Round 2 tradeoff between purity and nominal yield, the recovery fraction calculated from an assumed starting amount - NdFeB Round 1 routes differ in enrichment. Rankings for produced water from oil and gas extraction depend on phase and dilution assumptions requiring confirmation. We propose choosing batches by their expected reduction in downstream Bayes risk: the minimum expected loss among available process decisions under current beliefs. In exploratory simulations, a hybrid that filters candidates has lower estimated loss than the implemented joint search across routes and conditions. Differences involving the synthetic two-stage policy are small relative to estimation uncertainty. We outline a pre-registered prospective test under a shared loss and logging standard, requiring clarified measurements and records, a defined process decision and relevant outputs, credible economic inputs, and validation at the intended scale.

Experimental design is commonly framed as choosing the experiment expected to provide the most information. Under partial identifiability however, persistent nuisance uncertainty can make the same observation carry different structural meanings. We introduce Resolution-Aware Experimental Design (RAED), which selects an experiment by the smallest expected nonempty structural candidate set achievable subject to false-exclusion control. We prove an exact cross-nuisance aliasing separation: an experiment can be preferred by structural and full-latent information gain, average classification, and nuisance-marginalized informativeness while having arbitrarily poorer valid structural resolution. RAED nevertheless preserves the expected ordering under a genuine composite Blackwell comparison. To make this criterion operational, we develop a learned score-based implementation with finite-sample nuisance-average and positive-tail calibration, and characterize a rare-tail sample-complexity obstruction. Under constrained sensing, two subsurface-flow benchmarks exhibit genuine RAED--expected-information-gain (EIG) experiment-selection disagreements, with the clearest and largest held-out resolution differences in WCA. In a fluvial benchmark, tail protection changes the selected physical experiment and replaces hard-region false exclusions primarily with explicit ambiguity. In a mechanistic methane-oxidation benchmark, a prospectively specified 5% false-exclusion tolerance also yields a nontrivial finite-sample population guarantee for tail-sensitive nuisance risk, with 95% joint confidence across all three structural families.

Many operational decisions are sequences of interventions under a cumulative resource limit, such as a maintenance schedule within a crew-hour budget. Choosing among them calls for the outcome and the cumulative cost each would produce, counterfactual quantities identified from observational data. Two strategies with the same expected cost can exceed the budget at very different rates, so constraining the mean does not bound how often an overrun occurs. Prior two-step architectures, recently extended to continuous doses, constrain the mean cost rather than its tail and allocate at a single decision point. Methods that do bound a cost tail take its distribution from a specified model rather than identifying it from data. We present a predict-then-optimize framework. In the prediction step, any estimator returning an outcome value and a cost distribution supplies what the decision rule consumes, so the predictor is interchangeable. In the optimization step, a chance-constrained selection over a finite candidate set bounds the probability that the cumulative cost exceeds the budget. That tail does not decompose across stages, so each strategy is scored whole. Sweeping the tolerated violation probability traces a safety-utility frontier, and distribution-free finite-sample bounds cover violation and outcome shortfall. Four of five environments, spanning clinical treatment and equipment maintenance, supply exact counterfactual ground truth; the fifth carries real outcomes from a digital-health micro-randomized trial. Across them, the rule holds the budget where a point-estimate rule overruns it, at an outcome cost the frontier makes explicit. All code is available at https://github.com/mfriendly/counterfactual-chance-selection

Predicting the answer to interventional ``what if'' questions --- the outcome of an action never taken --- requires a \emph{mechanistic}, causal model, not a curve fit; and learning such a model requires \emph{experiments}, because passive data leaves its mechanisms unidentified. Experiments are expensive, so the central problem is \emph{data efficiency}. We present the Model Discovery Agent (MDA), which couples a large language model (LLM), used as a \emph{proposer} of candidate structures, with standard Bayesian machinery --- sequential Monte Carlo (SMC) for parameter and structure posteriors, simulation-based inference (SBI) for intractable likelihoods, and value-of-information (VoI) for experiment design --- to discover latent mechanistic world models from few interventions. MDA operates in the M-open setting: when the truth lies outside the current hypothesis class, a predictive check flags the inadequacy and the proposer expands the hypothesis space with a new model whose parameters are then identified by designed experiments. We show that \emph{discovery and design reinforce}: the design step identifies the mechanism the discovery step proposes, and the identified mechanism improves predictions, enabling further discoveries from the remaining unexplained residuals. On three different benchmarks --- covering physics (\DPbench, \citep{wiemann2026discoverphysics}), chemistry (\CHEMbench, \citep{kabra2026autoscilab}) and biology (\HHbench, a new partially observed single-neuron electrophysiology benchmark we create) --- we show that MDA sets a new SOTA in terms of data-efficient model learning and reliable interventional prediction ability.

Randomized experiments are often run in one population to guide decisions in another. Allocating by experimental proportions wastes budget on groups that rarely appear in deployment, whereas allocating by deployment proportions under-samples groups that are hard to measure precisely. We propose \textbf{TWNA} (Target-Weighted Neyman Allocation), a two-stage stratified design that uses pilot estimates of group--arm outcome variances to allocate final-stage sample sizes and treatment probabilities for target-weighted group average treatment effect (GATE) precision. The oracle rule has a closed form and balances deployment importance with statistical difficulty; the plug-in rule recovers it as pilot variance estimates stabilize. We also extend TWNA to handle uncertainty about deployment composition, remaining robust whether the target mix is roughly known or entirely unknown. Finally, we distinguish this weight robustness from a pilot-robust variant for skewed, rare-event, or contaminated outcomes. Simulations and real-covariate benchmarks show the largest gains when groups are both deployment-important and difficult to measure.

This paper proposes the Bayesian Expected Uncertainty Reduction (B-EUR) model, which formalizes the value of trying a candidate design action as its expected reduction of epistemic uncertainty about action--outcome relations. The model addresses one part of the Uncertainty Driven Action (UDA) model's open question concerning how changes in uncertainty perception determine action selection. We examine two environmental properties: generalizability, or how far knowledge from one trial extends to neighboring candidates, and outcome discriminability, or how clearly differences among outcomes can be distinguished. We tested the model through simulations and human experiments using a graph-shape guessing task that isolates learning about action--outcome relations under a limited trial budget. Epistemic value followed an inverted-U-shaped relationship with generalizability and increased with outcome discriminability in the simulations. In the human experiments, the subjective value of trying and enjoyment followed inverted-U-shaped relationships with generalizability, while choice behavior reflected both properties. The B-EUR model provides a computational account of candidate-action evaluation within uncertainty-driven design activity and offers implications for constructing prototype sets, framing design problems, and organizing feedback to support informative exploration.

We present a set of tools for mapping general stochastic programs to thermodynamic hardware designed for energy-efficient stochastic sampling. Given a target stochastic program expressed as a Directed Factor Graph (DFG) of stochastic channels, or equivalently as a Parametrized Stochastic Circuit (PSC), we first introduce a method to approximately compile each factor in the DFG to an Energy-Based Model (EBM) that is native to the hardware. We then analyze how the error of the compiled DFG accumulates from the per-factor errors, and introduce two training refinements, context matching and trajectory-level REINFORCE post-training, which can reduce the residual error left by training each factor in isolation. The \texttt{thermalizers} framework takes a stochastic program expressed in the \texttt{torx} library and replaces its factors with thermodynamic kernels implemented and sampled using the \texttt{thrml} library. We demonstrate it on several example applications, including a market simulator that learns the joint day-to-day dynamics of a panel of financial time series from recorded market history alone, a probabilistic model from mathematical ecology, Gibbs sampling of an EBM the hardware cannot natively express, and a sequential Bayesian design loop over a Gaussian stochastic circuit.

Computational cognitive modeling seeks to infer latent cognitive mechanisms underlying observed behavior. Bayesian inverse planning provides a principled framework for such inference, but its success depends critically on the experimental environment. Existing approaches typically treat environments as fixed, leaving open the question of which cognitive experiments are most informative for cognition parameter inference. We formulate the design of cognitive planning experiments as a Bayesian Experimental Design (BED) problem, treating the experimental environment as the design variable. We establish an exact Monte Carlo BED benchmark and introduce an amortized Bayesian experimental design framework for efficient posterior inference and design evaluation. Experiments on the Mouselab-MDP process-tracing paradigm show that amortized BED closely matches the environment rankings of exact Monte Carlo BED while substantially reducing computational cost. We further show that no single environment is uniformly optimal across cognitive inference objectives, revealing trade-offs between expected information gain, posterior recoverability, and information efficiency. These results provide a principled framework for designing informative cognitive experiments for Bayesian parameter inference.

Regression estimates from observational data can depend on specification under multicollinearity, while sequential sums of squares (SS) depend on term order. We introduce Retrospective Orthogonal Design (ROD), which reconstructs conditional mean surfaces on a probability-balanced lattice. ROD preserves observed cell means, completes unsupported cells, applies weighted tensor-product contrasts, and evaluates the reconstructed surface through piecewise-affine interpolation over Freudenthal polyhedra. Resolution and completion are selected jointly by validation among rank-admissible candidates, followed by refitting and evaluation on an untouched test set. For an admissible lattice, $\mathbf{X}^{\top}\mathbf{W}\mathbf{X}=c\mathbf{I}$, yielding specification-invariant contrast effects and unique, order-independent SS within the retained contrast space. Response-free projection calibration maps the fixed reconstruction onto a declared scientific basis and corrects finite-resolution recovery loss. Across 6,480 simulation conditions spanning nine data-generating processes, ROD matched or exceeded polynomial regression in five processes and performed strongest on threshold, sign-interaction, and localized surfaces. For the quadratic-interaction process, mean out-of-sample $R^2$ differed by only $0.0001$, while calibrated coefficient bias remained small across prespecified targets. A Rao-based information adjustment provides dependence-aware sample-size guidance for ROD planning. In a weighted Mincer application, ROD produced the highest out-of-sample $R^2$ point estimate, with substantial interval overlap with polynomial regression, and provided exhaustive SS allocations invariant to term-entry order.

We introduce Deep Adaptive Bayesian Screening (DABS), a method for performing adaptive factorial screening in high-dimensional discrete design spaces. DABS learns a policy network offline to sequentially select informative experiments, amortizing Bayesian Optimal Experimental Design. It handles binary designs, incorporates sparsity and interactions via a spike-and-slab prior with strong heredity. The model is trained using a contrastive lower bound on information about factor activity with nuisance effect sizes and noise variance analytically integrated out. Unlike prior amortized Bayesian design approaches, DABS also integrates Gibbs posterior inference at deployment, yielding posterior probabilities of factor activity and credible intervals on effect sizes. We demonstrate DABS on screening problems calibrated to real-world benchmarks and show it achieves superior accuracy and scalability over classical and Bayesian baselines under tight experimental budgets.

Scientific experiments are often designed to maximize information gain, yet in many applications the primary objective is to support reliable downstream decision-making. Existing decision-aware experimental design and active learning methods typically assume well-specified outcome models and implicitly rely on the stability of the optimal decision under real-world perturbations. In practice, however, experimental outcomes are frequently influenced by hidden or weakly modeled effects, which can substantially alter decision optimality and lead to misleading conclusions. We study sequential adversarially robust decision-aware experimental design, where data acquisition has to take into account information gain against plausible worst-case unexpected effects, modeled here as variation in adversarial variables. Building on Bayesian decision theory, we formalize an adversarially robust optimal decision under this setting and derive a principled Bayesian experimental design criterion. The criterion explicitly targets decision stability rather than nominal optimality. Experiments on synthetic and real-world scientific datasets show that conventional decision-aware design can converge rapidly to high confidence yet fragile decisions, while our robustness-aware approach yields decisions that are significantly more stable and reliable under adversarial variation.

Policy-based approaches to Bayesian experimental design (BED) allow the learning of deep policy networks that adaptively make intelligent design decisions based on previously collected data. However, the training of such policies is often held back by a fundamental challenge: the double intractability of the expected information gain (EIG). This necessitates expensive or complex approximations that restrict the effort one can invest in optimising the policy itself. To address this, we show that the double intractability of the EIG can be isolated from the policy learning by first solving a score matching problem that is independent of the policy used, then using the learned score approximation to train the policy in a singly intractable manner. This turns the key multiplicative cost into an additive one and reduces the computational burden on the policy training itself, making it far cheaper to train the policy multiple times when needed, e.g. for architecture search, hyperparameter tuning, or avoiding local optima. In our experiments we train multiple competitive policies without inducing a multiplicative cost in likelihood evaluations, which can increase performance by allowing us to select the best policy even without performing hyperparameter or architecture searches.

Active learning studies the fundamental question: what data should we choose to observe? The greedy algorithm in optimal experiment design is a common heuristic and also equivalent to myopic Bayesian active learning for linear regression, the common framework where long-term planning is replaced with the one-step optimal choice. In this work, we prove a first-of-its-kind approximation ratio for the greedy algorithm's risk that is tight up to an absolute constant. The approximation ratio is linear in the maximum initial leverage score (MILS), a newly identified quantity fundamental to the greedy algorithm's performance. Finally, we illustrate the results with simple numerical simulations.

Large language models (LLMs) exhibit strong reasoning and world-knowledge capabilities, yet often struggle to gather information effectively across the multi-turn interactions required in sequential decision-making settings. We introduce Amortised Sequential Information Gathering (ASIG), a fine-tuning approach that amortises Bayesian Experimental Design (BED) into LLM policies via a multi-turn extension of Group Relative Policy Optimisation with an Expected Information Gain reward. Evaluated on the 20 Questions task, ASIG more than doubles the success rate of the 7B base model and reduces inference cost by over $25\times$ relative to BED-LLM, a competitive inference-time baseline. Applied to MediQ, a medical diagnosis benchmark unseen during training, ASIG improves information-seeking performance at the 7B scale, suggesting that the learned strategies can transfer out of distribution. Our findings show that amortising BED into LLM policies provides an effective and computationally efficient approach to sequential information gathering.

Adaptive experiments for average treatment effects (ATE) require randomized allocations balancing valid inference with statistical efficiency. The oracle design is a covariate-dependent Neyman rule governed by unknown arm-conditional outcome variances. We investigate whether this sequential variance-estimation and allocation process can be amortized via in-context learning. We introduce Bayesian in-context experimenters: transformer policies trained to imitate a Bayesian posterior Neyman teacher. The teacher updates nonparametric beliefs over potential outcomes using experimental history to assign posterior Neyman treatment probabilities. This design converges to the oracle rule, supporting efficient ATE inference. Transformers constructively implement this mapping through attention-based sufficient statistics and projected gradient descent, imitating Bayesian updating for Gaussian-series priors. To address unknown outcome smoothness, we combine smoothness-indexed experimenters using a mixture-of-experts transformer. The gate acts as a hierarchical posterior over smoothness classes, concentrating on near-oracle experts. By bounding the complexity of the transformer class, we prove this amortized policy can be learned via empirical risk minimization using supervised pretraining. Experiments confirm accurate teacher imitation, adaptive allocation, and improved ATE precision over baselines.

Bayesian experimental design (BED) has traditionally been based on maximising expected uncertainty reductions from prior to posterior. A major shortfall of this approach is that it leads to doubly intractable objectives that are difficult to optimise, while customising them to particular downstream tasks of interest can also be difficult. Following first principles decision theory, we demonstrate that BED can alternatively be formulated in terms of an expected future loss (EFL) on downstream actions, providing a simple and naturally task-driven framework. Critically, we then show that all such EFLs can be rearranged into singly intractable objectives that can be jointly optimised with respect to both the design policy and a downstream action policy using stochastic gradients, an approach we refer to as ACTION-BED. This formulation further sidesteps the need for any explicit posterior or marginal likelihood estimation and is naturally implicit, requiring only the ability to sample from the joint model over model parameters and data, and evaluate the downstream loss function. It thus allows design policies to be learned more effectively, efficiently, and simply than existing methods, while providing easy customisation to different downstream tasks and losses.

Frameworks for ensuring fairness in machine learning typically focus on learning fair models from existing data. But this endeavor is often undermined by biases already present in that data. We therefore look to modify the data acquisition process itself to help gather fairer data that is inherently more suitable for training fair predictors. To this end, we introduce FairBED, which provides novel formulations for quantifying the fairness of datasets themselves based on the idea that fair datasets should be uninformative about sensitive attributes. We then use this to construct practical fairness-aware Bayesian experimental design (BED) objectives that maximize expected information gain about the target quantity of interest while minimizing expected information gain about sensitive attributes. We further derive a theoretical link between FairBED and demographic parity, and show empirically that models trained on data gathered using FairBED provide improved fairness-accuracy trade-offs compared to randomly acquired data and conventional BED.

In many engineering applications, a single high-fidelity model produces multiple quantities of interest (QoIs) under the same input parameters, e.g. finite element models of complex physical systems. To alleviate the high computational cost of direct model evaluations, surrogate models are widely used to construct efficient approximations of model responses. Naturally, the accuracy of surrogates strongly depends on the quality of the experimental design (ED). However, a single ED may not provide an adequate representation for all outputs simultaneously, especially when different outputs exhibit varying sensitivities to the input variables. A straightforward solution is to perform separate sampling for each output, but this results in increased sampling complexity and computational cost. From a statistical perspective, such an approach also ignores potential correlations among all outputs and may compromise data consistency. To address this issue, an adaptive sequential sampling method for constructing polynomial chaos expansion surrogate models is generalized for vector valued QoIs. The method sequentially selects new samples from a candidate pool based on their local contribution to the output variance, while balancing distance-based exploration of the input space and exploitation of aggregated variance information across all outputs. Its performance is compared with non-sequential Latin Hypercube Sampling through several numerical examples from engineering problems. Numerical results demonstrate that the proposed strategy improves both surrogate accuracy and stability, and provides a more reliable estimation of second-order statistics.

Large language models are increasingly deployed in citation-augmented settings, yet the effect of citation presence on model behavior independent of factual content remains poorly understood. We introduce AuthorityBench, a 220,564-prompt multi-domain benchmark that isolates how citation-based authority signals influence epistemic behavior in LLMs. The benchmark uses a fully balanced 2x2 factorial design crossing claim veracity with citation veracity, the first to do so, across four domains (general knowledge, science, law, and medicine), with controlled variation over 40 prompt templates, four venue prestige tiers, and a country-coded author name dataset. Evaluating seven models on 12 structured research questions, we find that citation presence, whether real or fabricated, consistently increases hallucination rates relative to a no-citation baseline. The effect is strongest when fabricated citations accompany true claims, raising hallucination rates by 3 to 22 percentage points and reaching 35 to 77% in the general knowledge domain, while legal claims are comparatively robust and venue prestige and author demographics show negligible impact. All datasets and evaluation code are available at: https://github.com/floating-reeds/AuthorityBench

Online evaluation of ranking and retrieval systems often relies on downstream monetization metrics such as app revenue or creator earnings. These metrics are typically heavy-tailed, with a small fraction of users dominating both mean and variance, leading to low statistical power and unreliable conclusions in A/B experiments -- especially under limited traffic. We present a practical framework for variance reduction in online experiments by combining post-stratification with CUPED. Our approach leverages pre-experiment covariates to improve the sensitivity of monetization experiments without requiring additional traffic. Deployed at ShareChat across ranking-driven monetization experiments, the method substantially reduces variance and improves decision stability, achieving equivalent statistical confidence with ~45% less traffic than standard metrics. We further discuss practical design choices, guardrails, and limitations, providing guidance on when post-stratification is appropriate for real-world information retrieval and Recommendation systems.

The validation of advanced nuclear reactor designs and fuel concepts requires critical experiments with high neutronic similarity to the target technology. Neutronic similarity is quantified by the correlation coefficient $c_k$, which captures the shared bias in $k_\text{eff}$ induced by uncertainties in nuclear data. Generally, a $c_k\geq0.9$ is needed for an experiment to be sufficiently similar to a target technology. This work presents a methodology for the inverse design of critical experiments. Deep neural network surrogate modeling and nonparametric gradient optimization are used to generate experiment geometries that maximize $c_k$. A deep neural network is trained on OpenMC-calculated sensitivity vectors for grid-based critical experiment geometries. The model architecture combines a U-Net convolutional encoder-decoder with a novel multigroup attention pooling layer, introduced to capture the differing spatial dependencies of sensitivities. Multigroup attention pooling is shown to achieve better performance than traditional pooling, as well as interpretable internal behavior. The differentiability of the surrogate enables gradient-based optimization of the full combinatorial design space, allowing $c_k$ to be maximized by directly changing the material assignment of each position in the geometry grid. The method is applied to the validation of the TN-Americas TN-LC transportation cask with HALEU fuel, for which existing critical experiment coverage is limited. The optimization procedure is shown to produce experiment geometries achieving $c_k$ scores of 0.97757, 0.81324, and 0.93276 for three configurations of interest. This approach demonstrates the potential of deep learning and gradient optimization to accelerate the development of advanced nuclear technology.

Shapley values are a principled attribution measure widely used in interpretable machine learning, but their exact computation scales exponentially with the number of players, motivating a wide range of approximation methods based on value function evaluations of sampled coalitions. This raises the question of whether approximation accuracy can be improved by adaptively selecting coalitions for evaluation based on previous evaluations. This is particularly relevant in settings where the value function is costly and the number of evaluations is severely limited, such as retraining-based feature importance, data valuation, and hyperparameter importance. For this purpose, we propose ShaplEIG, a Bayesian experimental design approach that approximates the expensive value function using a Gaussian process surrogate and adaptively selects coalitions based on their expected information gain about the Shapley values. By the linearity of the Shapley values in the value function, we show that the expected information gain is available in closed form. Furthermore, we propose an efficient computation scheme that reduces the complexity from exponential to polynomial in the number of players via elementary symmetric polynomials. In extensive experiments across diverse costly applications, our method consistently improves sample efficiency in the low-budget regime over state-of-the-art baselines.

Large Language Models (LLMs) excel at static reasoning tasks, yet their performance often degrades in interactive scenarios where information must be actively acquired through questioning. A key challenge lies in selecting questions that reduce uncertainty while incorporating responses that may be ambiguous or only partially informative. To address this, we propose Conversation-Aware Bayesian Experimental Design (CA-BED), an inference-time probabilistic dialog planning framework that integrates Bayesian Experimental Design with LLM-based likelihood estimation to optimize question selection over multiple conversational turns. CA-BED maintains a belief distribution over hypotheses, anticipates possible answers, and propagates expected information gain through a simulated conversation tree. Across two structured entity-deduction benchmarks, CA-BED yields an average 21.8% improvement in success rates over direct prompting, with comparable gains relative to alternative information-seeking methods. It achieves these gains with an average increase of only 1.8 conversational turns compared to direct prompting.

Bayesian experimental design (BED) is a principled framework for data-efficient design of sequential experiments. However, existing BED methods are unable to adapt to dynamic constraints inherent in real-world tasks due to budget limitations, varying costs, or physical constraints that restrict how designs evolve over time. In this paper, we introduce a novel approach to BED that enables constrained optimization of experimental designs by combining offline pre-training of an amortized policy and a posterior network with online multi-step lookahead planning using scenario trees. We empirically demonstrate that our method yields substantially more informative design sequences than existing methods across a range of constrained BED tasks, while incurring only a modest additional computational overhead.

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.

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.

Public service programs often allocate limited resources under uncertainty about their benefits, creating a need for randomization to support credible evaluation. In practice, however, applicants commonly enter waitlists where resources are prioritized toward individuals judged to have higher need through tiered priority queues, making direct randomization difficult. Motivated by this, we develop an experimental design framework for learning treatment effects while treating those most in need where incoming applicants are randomized into priority queues based on their assessed risk scores. Treatments are then provided across queues in priority order and first-in-first-out within queue as budget becomes available. Our contributions are two-fold. First, we characterize what causal effects are identified under this priority-queue allocation. When arrivals are exogenous, treatments are conditionally randomized, and hence standard estimands are identified; when arrivals are endogenous, queue randomization instead provides an instrument for treatment, identifying local treatment effects induced by the queuing process. Second, we develop optimized queue-assignment designs that trade off statistical efficiency against prioritizing higher-need applicants. We show in the process that, despite dependence in treatment assignments induced by the design, usual iid efficiency bounds remain well-justified design objectives. We illustrate the proposed designs using data from a housing allocation program in a large U.S. county.

Suppose a planner has a pre-trained simulator of a sequential decision problem and the option to run real experiments in the field. The simulator is cheap to query but inherits confounding and drift from its calibration data. Experimentation is unbiased but consumes one real unit per trial. We study when, and how, the planner should supplement the simulator with experiments. We give three results. First, an extended simulation lemma decomposes the simulator's value error into a calibration--deployment shift that randomization can identify and a parametric residual that no further interaction can reduce. Second, the value gap between the simulator-optimal policy and the optimum splits into a local component, on states the deployed policy already visits, and a reachability component, on states it does not. The reachability component stays bounded away from zero at any horizon under purely passive learning. Third, we propose Fisher-SEP, a simulation-aided experimental policy (SEP) that minimizes the posterior predictive variance of a target policy's value, with reward-only and transition-only specializations. Two case studies illustrate the regimes. In a vending-machine supply chain, front-loaded experimentation overtakes posterior updating once the horizon is long enough to amortize the pilot. In an HIV mobile-testing example with a corridor that separates a well-surveilled region from a poorly-surveilled one, only designed exploration reaches the poorly-surveilled region.

Informative excitation signals are critical for accurate system identification of mechatronic systems, yet classical system identification (SI) approaches require expert knowledge and hand-crafted signal design to respect hardware safety constraints, limiting their generalizability. We propose a reinforcement learning (RL) agent that learns optimal excitation signals for a Quanser Aero 2 testbed while autonomously enforcing safety constraints through reward shaping. Evaluated across 10 independent training seeds, our comprehensive agent achieves competitive estimation accuracy across all three identified parameters, outperforming classical baselines while incurring only 0.75% safety violations.

Adaptive experimentation enables efficient estimation of causal effects, but existing methods are not designed for survival data with censoring, where event times are only partially observed (e.g., overall survival in cancer trials but with dropout). In this paper, we develop a novel framework for adaptive experimentation to estimate causal effects under right censoring. For this, we derive the semiparametric efficiency bound for the average survival effect curve as a function of the treatment allocation policy and thereby obtain a closed-form efficiency-optimal allocation policy. The policy generalizes classical Neyman allocation to survival settings by prioritizing patient strata where both event and censoring dynamics induce high uncertainty. Building on this, we propose the Adaptive Survival Estimator (ASE), an adaptive framework that learns the allocation policy and estimates the average survival effect curve sequentially. Our framework has three main benefits: (i) it accommodates arbitrary machine learning models for nuisance estimation; (ii) it is guided by a closed-form efficiency-optimal allocation policy; and (iii) it admits strong theoretical guarantees, including asymptotic normality via a martingale central limit theorem. We demonstrate our framework across various numerical experiments to show consistent efficiency gains over uniform randomization and censoring-agnostic baselines.

Experimental design has emerged as a powerful approach for improving the sample efficiency of A/B testing, yet existing designs rely critically on correctly specified models. We study robust sequential experimental design under model misspecification and develop a unified framework that covers both contextual bandit and dynamic settings. Theoretically, we prove that our design bounds the worst-case mean squared error of the estimated treatment effect. Empirically, we demonstrate the effectiveness of the proposed approach using synthetic and real-world datasets from a leading technology company.

Designing learnable information-theoretic objectives for robot exploration remains challenging. Such objectives aim to guide exploration toward data that reduces uncertainty in model parameters, yet it is often unclear what information the collected data can actually reveal. Although reinforcement learning (RL) can optimize a given objective, constructing objectives that reflect parametric learnability is difficult in high-dimensional robotic systems. Many parameter directions are weakly observable or unidentifiable, and even when identifiable directions are selected, omitted directions can still influence exploration and distort information measures. To address this challenge, we propose Quasi-Optimal Experimental Design (Q{\footnotesize OED}), an adaptive information objective grounded in optimal experimental design. Q{\footnotesize OED} (i) performs eigenspace analysis of the Fisher information matrix to identify an observable subspace and select identifiable parameter directions, and (ii) modifies the exploration objective to emphasize these directions while suppressing nuisance effects from non-critical parameters. Under bounded nuisance influence and limited coupling between critical and nuisance directions, Q{\footnotesize OED} provides a constant-factor approximation to the ideal information objective that explores all parameters. We evaluate Q{\footnotesize OED} on simulated and real-world navigation and manipulation tasks, where identifiable-direction selection and nuisance suppression yield performance improvements of \SI{35.23}{\percent} and \SI{21.98}{\percent}, respectively. When integrated as an exploration objective in model-based policy optimization, Q{\footnotesize OED} further improves policy performance over established RL baselines.

High-throughput gene perturbation experiments can test several genetic interventions in parallel, yet experimental budgets remain limited. A central goal is hit discovery: identifying as many perturbations as possible whose phenotypic effect exceeds a predefined threshold. Pure exploration strategies are statistically inefficient, wasting budget on low-value regions. Bayesian optimization methods offer a principled alternative but target a single global optimum, over-exploiting dominant modes while neglecting other high-value regions. We formalize hit discovery as a sequential experimental design problem and propose Probability-of-Hit, an acquisition function that directly targets threshold exceedance by ranking candidates according to their posterior probability of being a hit. We prove asymptotic optimality of this approach and demonstrate strong empirical performance on both synthetic benchmarks and real biological immunology datasets, including up to 6.4% improvement over baselines on the Schmidt IL-2 dataset.

Submodular functions -- functions exhibiting diminishing returns -- are central to machine learning. When the objective is monotone and non-negative, the greedy algorithm achieves a tight $63\%$ approximation. But many practical objectives incorporate costs that make them negative on some inputs, and all existing multiplicative guarantees require non-negativity. Prior work handles negativity through additive bounds for the special class of decomposable functions and non-monotonicity through partial-monotonicity parameters, but these address each difficulty in isolation and neither extends the classical structural theory. We extend \emph{curvature} -- a parameter measuring how far a function deviates from linearity -- to all submodular functions, handling both non-monotonicity and negativity through a single classical concept. A greedy algorithm with pruning achieves a curvature-controlled multiplicative ratio for \emph{any} submodular function, including those taking negative values -- the first such guarantee beyond monotonicity and non-negativity. In the non-monotone regime $1 \le c_g < 2.2$, the bound strictly beats the best known uniform ratio of $0.401$ (for non-negative $f$), and it recovers the classical $(1-e^{-c_g})/c_g$ guarantee for monotone functions. A multilinear-extension variant extends the framework to general combinatorial constraints via multilinear relaxation. Experiments on cost-penalized experimental design, coverage, feature selection, and a curvature sweep on Multi-News passage selection support the theory.

Randomized controlled trials typically assume that prognostic covariates are known and available at no cost. In practice, obtaining high-dimensional pretreatment data is costly, forcing a trade-off between covariate-adaptive precision and a measurement budget. We introduce Dynamic Adaptive Rerandomization via Thompson Sampling (DARTS), which treats covariate acquisition as a sequential optimization problem embedded within a design-based causal inference task. A budgeted combinatorial Thompson sampler learns which covariates are most prognostic across successive batches; selected covariates then drive rerandomization and regression adjustment to reduce batch-level average treatment effect variance. Our primary theoretical contribution is a decoupling result: adaptive covariate selection based on past batches preserves batch-level randomization validity, and the cumulative inverse-variance weighted estimator achieves at least nominal asymptotic coverage. We further derive a Bayes risk bound for the acquisition layer that matches the minimax lower bound up to logarithmic factors. Empirically, DARTS systematically concentrates the budget on informative features, significantly closing the efficiency gap to oracle designs while maintaining strict inferential validity.

The design of biological systems is hindered by uncertainty arising from both intrinsic stochasticity of biomolecular reactions and variability across laboratory or experimental conditions. In this work, we present a sequential framework to optimize genetic circuits under both forms of uncertainty. By employing simulator models based on differential equations or Markov jump processes alongside a reinforcement learning (RL) policy-based approach, our method suggests experiments that adapt to unknown laboratory conditions while accounting for inherent stochasticity. While previous Bayesian methods address uncertainty through iterative experiment-inference-optimization cycles, they typically require computationally expensive inference and optimization steps after each experimental round, leading to delays. To overcome this bottleneck, we propose an amortized approach trained up-front across a distribution of possible uncertain parameters. This strategy sidesteps the need for explicit parameter inference during the design cycle, enabling immediate, observation-based adaptation. We demonstrate our framework on models for heterologous gene expression and a repressilator circuit, showing that it efficiently handles both molecular noise and cross-laboratory variability.

Regulatory approval of products in high-stakes domains such as drug development requires statistical evidence of safety and efficacy through large-scale randomized controlled trials. However, the high financial cost of these trials may deter developers who lack absolute certainty in their product's efficacy, ultimately stifling the development of `moonshot' products that could offer high social utility. To address this inefficiency, in this paper, we introduce a statistical protocol for experimentation where the product developer (the agent) conducts a randomized controlled trial sequentially and the regulator (the principal) partially subsidizes its cost. By modeling the protocol using a belief Markov decision process, we show that the agent's optimal strategy can be found efficiently using dynamic programming. Further, we show that the social utility is a piecewise linear and convex function over the subsidy level the principal selects, and thus the socially optimal subsidy can also be found efficiently using divide-and-conquer. Simulation experiments using publicly available data on antibiotic development and approval demonstrate that our statistical protocol can be used to increase social utility by more than 35$$\% relative to standard, non-sequential protocols.

We study adaptive querying for learning user-dependent quantities of interest, such as responses to held-out items and psychometric indicators, within tight query budgets. Classical Bayesian design and computerized adaptive testing typically rely on restrictive parametric assumptions or expensive posterior approximations, limiting their use in heterogeneous, high-dimensional, and cold-start settings. We introduce a persona-induced latent variable model that represents a user's state through membership in a finite dictionary of AI personas, each offering response distributions produced by a large language model. This yields expressive priors with closed-form posterior updates and efficient finite-mixture predictions, enabling scalable Bayesian design for sequential item selection. Experiments on synthetic data and WorldValuesBench demonstrate that persona-based posteriors deliver accurate probabilistic predictions and an interpretable adaptive elicitation pipeline.

Organizations routinely make strategic budget allocations under operational constraints, but often lack a principled way to assess whether realized allocations were close to the best feasible choices in hindsight. We present a retrospective auditing framework based on hindsight regret, defined as the opportunity cost of the realized allocation relative to a constraint-faithful benchmark under the same budget and stability guardrails. The framework estimates regime-specific spend--response functions from historical logs, computes feasible hindsight allocations via constrained optimization, and propagates uncertainty through Monte Carlo evaluation to produce regret distributions, expected lift, and probability-of-improvement summaries. This separates allocation inefficiency from uncertainty in the estimated response surfaces. Experiments on real marketing allocation logs show that the framework yields interpretable post-hoc diagnostics and reveals a practical trade-off between allocation flexibility and detectability: moderate feasible reallocations often capture most measurable gain, while larger shifts move into weak-support regions with higher uncertainty. The result is a practical method for auditing historical budget decisions when online experimentation is costly or infeasible.

Scaling laws are used to plan multi-million-dollar training runs, but fitting those laws can itself cost millions. In modern large-scale workflows, assembling a sufficiently informative set of pilot experiments is already a major budget-allocation problem rather than a routine preprocessing step. We formulate scaling-law fitting as budget-aware sequential experimental design: given a finite pool of runnable experiments with heterogeneous costs, choose which runs to execute so as to maximize extrapolation accuracy in a high-cost target region. We then propose an uncertainty-aware method for sequentially allocating experimental budget toward the runs most useful for target-region extrapolation. Across a diverse benchmark of scaling-law tasks, our method consistently outperforms classical design-based baselines, and often approaches the performance of fitting on the full experimental set while using only about 10% of the total training budget. Our code is available at https://github.com/PlanarG/active-sl.

Bayesian Optimal Experimental Design (BOED) provides a rigorous framework for decision-making tasks in which data acquisition is often the critical bottleneck, especially in resource-constrained settings. Traditionally, BOED typically selects designs by maximizing expected information gain (EIG), commonly defined through the Kullback-Leibler (KL) divergence. However, classical evaluation of EIG often involves challenging nested expectations, and even advanced variational methods leave the underlying log-density-ratio objective unchanged. As a result, support mismatch, tail underestimation, and rare-event sensitivity remain intrinsic concerns for KL-based BOED. To address these fundamental bottlenecks, we introduce an IPM-based BOED framework that replaces density-based divergences with integral probability metrics (IPMs), including the Wasserstein distance, Maximum Mean Discrepancy, and Energy Distance, resulting in a highly flexible plug-and-play BOED framework. We establish theoretical guarantees showing that IPM-based utilities provide stronger geometry-aware stability under surrogate-model error and prior misspecification than classical EIG-based utilities. We also validate the proposed framework empirically, demonstrating that IPM-based designs yield highly concentrated credible sets. Furthermore, by extending the same sample-based BOED template in a plug-and-play manner to geometry-aware discrepancies beyond the IPM class, illustrated by a neural optimal transport estimator, we achieve accurate optimal designs in high-dimensional settings where conventional nested Monte Carlo estimators and advanced variational methods fail.

In many experimental settings, active learning can improve sample efficiency by sequentially selecting where to measure, which is particularly valuable when experiments are expensive. Gaussian processes with variance-based acquisition criteria are widely used for this purpose, but have two limitations. First, they are observation-independent: their posterior variance depends only on where samples are acquired, not on what is measured, impairing their sensitivity to the structure of the acquired data. Second, they inflate the variance near boundaries, leading to excessive sampling at the edges of the space compared to the interior. These limitations undermine the gains in sampling efficiency expected from sequential acquisition. We address both limitations. We derive a reconstruction-driven design density and use the posterior mean to build a training-free warp that places more measurements where the target function varies rapidly. A geometric equalizer separately corrects boundary bias. Across sixteen synthetic and two real-data benchmarks, the geometric equalizer consistently improves function reconstruction by correcting boundary bias, while the reconstruction warp provides further gains by concentrating measurements where the posterior mean varies rapidly.

We present a novel probabilistic approach for optimal experimental path design. In this approach a discrete path optimization problem is defined on a static navigation mesh, and trajectories are modeled as random variables governed by a parametric Markov policy. The discrete path optimization problem is then replaced with an equivalent stochastic optimization problem over the policy parameters, resulting in an optimal probability model that samples estimates of the optimal discrete path. This approach enables exploration of the utility function's distribution tail and treats the utility function of the design as a black box, making it applicable to linear and nonlinear inverse problems and beyond experimental design. Numerical verification and analysis are carried out by using a parameter identification problem widely used in model-based optimal experimental design, namely a two-dimensional time-dependent advection diffusion problem in which the initial condition is the inference target. Experiments use both coarse and fine navigation meshes, with either a single moving sensor or a group of seven coordinated sensors, and the proposed approach is evaluated under D-, A-, and E-optimality criteria.

We consider problems of parameter estimation where design variables can be actively optimized to maximize information gain. To this end, we introduce JADAI, a framework that jointly amortizes Bayesian adaptive design and inference by training a policy, a history network, and an inference network end-to-end. The networks minimize a generic loss that aggregates incremental reductions in posterior error along experimental sequences. Inference networks are instantiated with diffusion-based posterior estimators that can approximate high-dimensional and multimodal posteriors at every experimental step. Across standard adaptive design benchmarks, JADAI achieves superior or competitive performance.

This paper presents a fully probabilistic approach for solving optimal experimental design problems under budget constraints. The experimental design is viewed as a random variable and is associated with a parametric conditional distribution that inherently models the budget constraints. The original optimization problem is replaced with an optimization over the expected value of the original objective, which is then optimized over the distribution parameters. The resulting optimal parameter (policy) is used to sample the feasible region of binary space to produce estimates of the optimal solution(s) of the original optimization problem. In this work we extend the family of conditional Bernoulli models to model the random variable conditioned by the total number of nonzero entries, that is, the budget constraint. This approach (a) is generally applicable to binary optimization problems with nonstochastic black-box objective functions and budget constraints; (b) employs conditional probabilities to model and sample only the feasible region and thus considerably reduces the computational cost compared with employing soft constraints; and (c) does not employ soft constraints and thus does not require tuning of a regularization parameter, for example to promote sparsity, which is generally challenging. The proposed approach is verified numerically using an optimal sensor placement experiment based on an advection-diffusion forward model in a parameter identification setup.

The data market design problem is a problem in economic theory to find a set of signaling schemes (statistical experiments) to maximize expected revenue to the information seller, where each experiment reveals some of the information known to a seller and has a corresponding price [Bergemann et al., 2018]. Each buyer has their own decision to make in a world environment, and their subjective expected value for the information associated with a particular experiment comes from the improvement in this decision and depends on their prior and value for different outcomes. In a setting with multiple buyers, a buyer's expected value for an experiment may also depend on the information sold to others [Bonatti et al., 2022]. We introduce the application of deep learning for the design of revenue-optimal data markets, looking to expand the frontiers of what can be understood and achieved. Relative to earlier work on deep learning for auction design [Dütting et al., 2023], we must learn signaling schemes rather than allocation rules and handle obedience constraints $-$ these arising from modeling the downstream actions of buyers $-$ in addition to incentive constraints on bids. Our experiments demonstrate that this new deep learning framework can almost precisely replicate all known solutions from theory, expand to more complex settings, and be used to establish the optimality of new designs for data markets and make conjectures in regard to the structure of optimal designs.

This paper studies experimental designs for estimation and inference on policies with spillover effects. Units are organized into a finite number of large clusters and interact in unknown ways within each cluster. First, we introduce a single-wave experiment that, by varying the randomization across cluster pairs, estimates the marginal effect of a change in treatment probabilities, taking spillover effects into account. Using the marginal effect, we propose a test for policy optimality. Second, we design a multiple-wave experiment to estimate welfare-maximizing treatment rules. We provide strong theoretical guarantees and an implementation in a large-scale field experiment.