Black-Box Optimization From Small Offline Datasets via Meta Learning with Synthetic Tasks

We consider the problem of offline black-box optimization, where the goal is to discover optimal designs (e.g., molecules or materials) from past experimental data. A key challenge in this setting is data scarcity: in many scientific applications, only small or poor-quality datasets are available, which severely limits the effectiveness of existing algorithms. Prior work has theoretically and empirically shown that performance of offline optimization algorithms depends on how well the surrogate model captures the optimization bias (i.e., ability to rank input designs correctly), which is challenging to accomplish with limited experimental data. This paper proposes Surrogate Learning with Optimization Bias via Synthetic Task Generation (OptBias), a meta-learning framework that directly tackles data scarcity. OptBias learns a reusable optimization bias by training on synthetic tasks generated from a Gaussian process, and then fine-tunes the surrogate model on the small data for the target task. Across diverse continuous and discrete offline optimization benchmarks, OptBias consistently outperforms state-of-the-art baselines in small data regimes. These results highlight OptBias as a robust and practical solution for offline optimization in realistic small data settings.

Discovery of Feasible 3D Printing Configurations for Metal Alloys via AI-driven Adaptive Experimental Design

Configuring the parameters of additive manufacturing processes for metal alloys is a challenging problem due to complex relationships between input parameters (e.g., laser power, scan speed) and quality of printed outputs. The standard trial-and-error approach to find feasible parameter configurations is highly inefficient because validating each configuration is expensive in terms of resources (physical and human labor) and the configuration space is very large. This paper combines the general principles of AI-driven adaptive experimental design with domain knowledge to address the challenging problem of discovering feasible configurations. The key idea is to build a surrogate model from past experiments to intelligently select a small batch of input configurations for validation in each iteration. To demonstrate the effectiveness of this methodology, we deploy it for Directed Energy Deposition process to print GRCop--42, a high-performance copper--chromium--niobium alloy developed by NASA for aerospace applications. Within three months, our approach yielded multiple defect-free outputs across a range of laser powers dramatically reducing time to result and resource expenditure compared to several months of manual experimentation by domain scientists with no success. By enabling high-quality GRCop--42 fabrication on readily available infrared laser platforms for the first time, we democratize access to this critical alloy, paving the way for cost-effective, decentralized production for aerospace applications.

Probabilistically robust conformal prediction

Conformal prediction (CP) is a framework to quantify uncertainty of machine learning classifiers including deep neural networks. Given a testing example and a trained classifier, CP produces a prediction set of candidate labels with a user-specified coverage (i.e., true class label is contained with high probability). Almost all the existing work on CP assumes clean testing data and there is not much known about the robustness of CP algorithms w.r.t natural/adversarial perturbations to testing examples. This paper studies the problem of probabilistically robust conformal prediction (PRCP) which ensures robustness to most perturbations around clean input examples. PRCP generalizes the standard CP (cannot handle perturbations) and adversarially robust CP (ensures robustness w.r.t worst-case perturbations) to achieve better trade-offs between nominal performance and robustness. We propose a novel adaptive PRCP (aPRCP) algorithm to achieve probabilistically robust coverage. The key idea behind aPRCP is to determine two parallel thresholds, one for data samples and another one for the perturbations on data (aka "quantile-of-quantile" design). We provide theoretical analysis to show that aPRCP algorithm achieves robust coverage. Our experiments on CIFAR-10, CIFAR-100, and ImageNet datasets using deep neural networks demonstrate that aPRCP achieves better trade-offs than state-of-the-art CP and adversarially robust CP algorithms.