arXiv:2603. 20253v3 Announce Type: replace-cross Abstract: Evaluating LLM agents for scientific tasks has focused on token costs while ignoring tool-use costs like simulation time and experimental resources.
By Yadi Cao, Sicheng Lai, Jiahe Huang, Yang Zhang, Zach Lawrence, Rohan Bhakta, Izzy F. Thomas, Mingyun Cao, Chung-Hao Tsai, Zihao Zhou, Yidong Zhao, Hao Liu, Alessandro Marinoni, Alexey Arefiev, Rose Yu
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.
By Marcel M\"uller, Jiaru Bai, Willi Gottstein, Abhijoy Mandal, Mohammad Nazeri, Elia Savino, Yanlin Fang, Sujoy Das, Sergio Pablo Garc\'ia Carrillo, Yeonghun Kang, Juan B. P\'erez-S\'anchez, Simone Pilon, Martin Fitzner, Timothy No\"el, Frank Gu, Varinia Bernales, Al\'an Aspuru-Guzik
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.
By David G\'omez-Guill\'en, Mireia Diaz, Josep Lluis Arcos, Jes\'us Cerquides
arXiv:2602. 15983v3 Announce Type: replace-cross Abstract: Large language models (LLMs) can translate natural language into optimization code, but silent failures pose a critical risk: code that executes and returns solver-feasible solutions may encode semantically incorrect formulations---a feasibility--correctness gap reaching 90 percentage points on compositional problems.
By Junbo Jacob Lian, Yujun Sun, Huiling Chen, Chaoyu Zhang, Hanzhang Qin, Chung-Piaw Teo
NextEval introduces an agent-based derivative-free optimization solver that leverages a large language model to guide the sequential selection of evaluation points. The system couples an LLM agent with a numerical environment, allowing the agent to choose tools, configure parameters, and allocate a limited evaluation budget while the environment maintains shared history and state across method switches. A benchmark protocol, NextEval Bench, is also presented to compare different agent configurations on shared DFO tasks under matched budgets and information constraints, and numerical experiments show that NextEval outperforms state-of-the-art baselines in function-evaluation efficiency.
By Shuo Chen, Li Cui, Cunxin Huang, Ya-Feng Liu, Minghang Xie, Meng Xu, Zaikun Zhang
SCICONVBENCH is a benchmark designed to evaluate large language models (LLMs) on multi‑turn clarification tasks in computational science. It focuses on two key abilities: eliciting missing information (disambiguation) and resolving contradictory requests (inconsistency resolution) across four domains—fluid mechanics, solid mechanics, materials science, and partial differential equations. The benchmark pairs a structured task ontology with a rubric‑based evaluation framework, measuring LLM performance in clarification behavior, conversational grounding, and final‑specification fidelity, and reveals that even top models only resolve about 52.7% of disambiguation cases in fluid mechanics while often making ungrounded assumptions.
By Nithin Somasekharan, Youssef Hassan, Shiyao Lin, Gihan Panapitiya, Patrick Emami, Anurag Acharya, Sameera Horawalavithana, Shaowu Pan