arXiv:2502. 08004v2 Announce Type: replace-cross Abstract: Simulation-based inference (SBI) is a method to perform inference on a variety of complex scientific models with challenging inference (inverse) problems.
arXiv:2512. 22999v2 Announce Type: replace-cross Abstract: We consider problems of parameter estimation where design variables can be actively optimized to maximize information gain.
arXiv:2606. 07841v1 Announce Type: cross Abstract: Black-box variational inference (BBVI) is a methodology for posterior approximation that relies on stochastic optimization.
arXiv:2607. 00865v1 Announce Type: new Abstract: Bayesian Optimisation (BO) under unknown constraints is particularly challenging when feasible regions are small.
arXiv:2502. 18966v2 Announce Type: replace Abstract: General chemical reaction conditions that achieve consistently high performance across multiple substrates are important for practical applications such as library synthesis and high-throughput experimentation.
arXiv:2608. 04113v1 Announce Type: cross Abstract: Black-box optimization is a ubiquitous problem in science and engineering, often dealing with expensive objective functions with cheaper lower-fidelity proxies available.
arXiv:2607. 16927v1 Announce Type: cross Abstract: We introduce Deep Adaptive Bayesian Screening (DABS), a method for performing adaptive factorial screening in high-dimensional discrete design spaces.
arXiv:2606. 16138v1 Announce Type: cross Abstract: Recovering dynamical systems from noisy observations is a recurring challenge across scientific domains, including neuroscience and physics.
arXiv:2607. 21702v1 Announce Type: new Abstract: Simulation-based inference (SBI) with machine learning is an increasingly important tool for solving inverse problems in science and engineering, including parameter inference and the inversion of detector effects.
arXiv:2607. 21843v1 Announce Type: cross Abstract: Empirical Bayes (EB) performs simultaneous inference across many related latent variables.
arXiv:2607. 06252v1 Announce Type: cross Abstract: Many problems in science and engineering are difficult to model accurately, either due to unknown physical mechanisms, poorly quantified measurement uncertainty, or prohibitive computational costs of high-fidelity simulations.
arXiv:2607. 12488v1 Announce Type: new Abstract: Molecular optimization in drug discovery, materials design, and catalysis requires searching vast chemical spaces under tight evaluation budgets, since high-fidelity oracles and experimental measurements are costly.
arXiv:2607. 29225v1 Announce Type: new Abstract: Bayesian Optimization (BO) is widely adopted for data-efficient optimization in scientific and engineering applications, yet its computational cost is rarely evaluated alongside optimization performance.