arXiv AI

SimulCost: A Cost-Aware Benchmark and Toolkit for Automating Physics Simulations with LLMs

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.

Hugging Face Trending Papers
Aug 4

Can LLM design high-quality experiments? A Comprehensive and Systematic Benchmark on Autonomous Experimental Design

AI for Research (AI4Research) leverages AI to automate and improve scientific workflows. While experimental design is a critical stage of the research process, prior work has focused primarily on code implementation and execution, overlooking the importance of this stage, and no benchmark exists to evaluate AI's ability to conduct systematic experiment design.

arXiv Machine Learning
Jun 25

ASAP: Agent-System Co-Design for Wall-Clock-Centered Auto HPO Research for ML Experiments

arXiv:2606. 25207v1 Announce Type: new Abstract: Hyperparameter Optimization (HPO) is essential for maximizing machine learning model performance, and its core challenge is sample efficiency: finding strong configurations within a limited budget.

By Taicheng Guo, Haomin Zhuang, Kehan Guo, Yujun Zhou, Nitesh V. Chawla, Olaf Wiest, Xiangliang Zhang
arXiv AI
Jun 6

AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations

arXiv:2605. 26179v2 Announce Type: replace-cross Abstract: Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected physics emerges, and inserting steps as intermediate results reshape the problem.

By Penghui Yang, Zhonghan Zhang, Yue Li, Xinrun Wang, Yanchen Deng, Yuhao Lu, Bijun Tang, Zheng Liu, Bo An
arXiv AI
Jun 2

FrontierOR: Benchmarking LLMs' Capacity for Efficient Algorithm Design in Large-Scale Optimization

arXiv:2605. 25246v3 Announce Type: replace Abstract: Large language models (LLMs) are increasingly used for optimization modeling and solver-code generation, yet practical operations research and optimization problems often require a harder capability: designing scalable algorithms that exploit problem structure and outperform direct formulation-and-solve baselines.

By Minwei Kong, Chonghe Jiang, Ao Qu, Wenbin Ouyang, Zhaoming Zeng, Xiaotong Guo, Zhekai Li, Junyi Li, Yi Fan, Xinshou Zheng, Xi Jing, Yikai Zhang, Zhiwei Liang, Seonghoo Kim, Runqing Yang, Zijian Zhou, Sirui Li, Han Zheng, Wangyang Ying, Ou Zheng, Chonghuan Wang, Jinglong Zhao, Hanzhang Qin, Cathy Wu, Paul Pu Liang, Jinhua Zhao, Hai Wang
arXiv AI
Jun 12

TokaMark: A Comprehensive Benchmark for MAST Tokamak Plasma Models

arXiv:2602. 10132v3 Announce Type: replace-cross Abstract: Development and operation of commercially viable fusion energy reactors such as tokamaks require accurate predictions of plasma dynamics from sparse, noisy, and incomplete sensors readings.

By C\'ecile Rousseau, Samuel Jackson, Rodrigo H. Ordonez-Hurtado, Nicola C. Amorisco, Tobia Boschi, George K. Holt, Andrea Loreti, Eszter Sz\'ekely, Alexander Whittle, Adriano Agnello, Stanislas Pamela, Alessandra Pascale, Robert Akers, Juan Bernabe Moreno, Sue Thorne, Mykhaylo Zayats