Agentic‑MatriBO is a new Bayesian optimization framework that treats BO components and selection rules as composable capabilities, allowing a language policy to propose optimization recipes that are then verified by a compiler and executed deterministically. The system stores oracle observations in research memory to inform subsequent rounds and was evaluated against eight baselines on four offline candidate pools (COF, PCE10, Buchwald–Hartwig, and Suzuki–Miyaura). Across these tasks, Agentic‑MatriBO achieved the best mean endpoint quality, reached the COF optimum in all five seeds, and showed higher cumulative quality and nAUC‑BO on COF, with ablations indicating the importance of the capability compiler and evidence gate.
arXiv:2608. 00316v1 Announce Type: new Abstract: Bayesian optimization (BO) has become the standard tool for sample-efficient optimization and owes its efficiency to uncertainty-aware search driven by generic statistical priors.
The paper introduces AgenticBBO-Bench, a cross‑domain benchmark for evaluating large language model agents on black‑box optimization tasks such as synthetic functions, hyperparameter tuning, database tuning, chip design, and molecular design. Experiments show that agentic BBO outperforms direct LLM‑based methods in all five domains and beats the best numerical optimizers in four. The study also analyzes the impact of optimization tools, task semantics, prior knowledge, and the LLM’s role, finding that numerical tools are not consistently helpful, task semantics are broadly useful, and numerical optimizers can capitalize on agent‑generated search trajectories.
arXiv:2607. 18308v1 Announce Type: cross Abstract: Calibration of grey-box simulation models is a constrained optimization problem in which model evaluations are expensive, the parameter space can be high-dimensional, and the search must respect plausibility constraints.
La Agente ’Optima is an agentic framework that builds and manages Bayesian optimization campaigns for self‑driving laboratories, separating large language model reasoning from campaign execution. It maintains a persistent optimization state, allowing consistent repetitive loops and auditable decisions, and only returns control to the agent when interpretation or revision is needed. In tests on digital discovery tasks and physical platforms, it corrected measurement failures, improved yields, and recommended formulation changes, outperforming human‑directed campaigns in cost and material usage.
arXiv:2607. 23124v1 Announce Type: new Abstract: Large language model agents have advanced rapidly, yet progress remains fragmented across domains, capabilities, task difficulty, and interaction settings.
arXiv:2606. 09118v1 Announce Type: new Abstract: As LLM capabilities advance rapidly, the evaluation methods used to assess them increasingly lag behind.
arXiv:2608.22967v1 Announce Type: new Abstract: Practical molecular inverse design is rarely a one-shot generation problem; it often takes the form of closed-loop candidate-pool enrichment, where und...
arXiv:2607. 20499v1 Announce Type: new Abstract: Large Language Models generate plausible backend code, but a single-pass paradigm provides no guarantee of correctness or runtime reliability.
arXiv:2607. 23896v1 Announce Type: new Abstract: Autonomous laboratories automate experimental execution, but a campaign must also decide which recovery pathway merits optimization.
arXiv:2610.18572v1 Announce Type: new Abstract: Automated post-training transforms pre-trained large language models (LLMs) into models capable of handling diverse domains by automatically constructi...
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:2606. 03660v1 Announce Type: new Abstract: Large language models are increasingly used as chemistry assistants, yet most chemistry benchmarks still score only final answers.