arXiv:2606. 18785v1 Announce Type: cross Abstract: Identifying Pareto optimal solutions is critical to support multi-objective decision-making.
arXiv:2606. 26657v1 Announce Type: new Abstract: Identifying high-utility candidates from massive discrete spaces under expensive evaluations is a recurring challenge across the sciences, with structure-based drug discovery as a prominent example.
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. 23404v1 Announce Type: new Abstract: Self-driving laboratories increasingly rely on multi-fidelity Bayesian optimization (MFBO) to balance cheap, approximate evaluations against scarce, expensive ones, with a predictive surrogate at its core.
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.
The paper introduces an active preference learning framework for many-objective Bayesian optimization that models preferences as a Dirichlet-process mixture of latent archetypes. It uses mixture-aware information-theoretic query strategies to separately identify archetypes and refine preferences within each archetype, employing a hybrid acquisition policy. Experiments on synthetic benchmarks and a real-world chemical process design case study show that this approach outperforms existing preference-based Bayesian optimization methods and recovers interpretable latent preference structures.
The paper presents a portfolio-based approach to constrained multi-objective Bayesian optimization for materials design, framing acquisition‑function selection as an adaptive policy problem. Two controllers—UCB‑Bandit, a modified UCB multi‑armed bandit, and Agentic‑Switch, a multi‑agent system powered by a large language model—were tested against fixed‑policy baselines on synthetic benchmarks and two real materials design case studies. The adaptive policies achieved competitive results in cumulative feasibility counts and feasible hypervolume improvement, outperforming individual acquisition functions that excelled only in a single metric.
arXiv:2603.21716v2 Announce Type: replace-cross Abstract: Efficient selection among multiple generative models is increasingly important in modern generative AI, where sampling from suboptimal models...
arXiv:2406. 03616v5 Announce Type: replace-cross Abstract: Novelty search (NS) aims to uncover diverse system behaviors through simulation or experiment without requiring a pre-specified scalar objective.
arXiv:2607. 10669v1 Announce Type: new Abstract: Bayesian optimization is increasingly used to guide data-efficient experimentation in chemistry, materials science, and related laboratory settings, but its practical performance depends strongly on how well surrogate-model assumptions match the geometry and noise structure of the underlying objective.
arXiv:2608. 04333v1 Announce Type: new Abstract: Large language model (LLM) configuration evaluation is challenging due to limited evaluation budgets, varying costs, and multiple competing objectives.
The paper introduces Online Hyperparameter Optimization (OHPO), framing it as an infinitely many‑armed bandit problem over mixed and conditional search spaces. It proposes the IMABO framework, which couples any bandit policy with any oracle for proposing new configurations, and presents IMOSS—a restart‑free anytime policy with provable regret bounds. Experiments show that IMABO, combined with practical oracles such as TPE, an incumbent‑mutation oracle, and a pretrained tabular foundation model, outperforms random search across a range of settings from classical ML models to LLM‑based agents.
Accurate protein-ligand binding affinity prediction is central to computational drug discovery, yet modern docking engines frequently disagree without indicating which prediction to trust. Consensus scoring and ensemble methods improve mean accuracy but treat all predictions identically without interpretable confidence measures or uncertainty decomposition, ignoring the chemical context of each protein-ligand pair.