Recent Articles
Ayman Maqsood, Chen Chen, T. Jesper Jacobsson · Advanced Science (2024)
AI/ML reshaping materials discovery and design, directly enabling autonomous research workflows for computational physicists
Timothy T. Duignan · ACS Physical Chemistry Au (2024)
Neural network potentials enable AI-assisted computational automation by replacing expensive DFT calculations with ML force fields
Somnath Biswas, Ruyan Zhao, Fatimah Alowa, Marios Zacharias, Sahar Sharifzadeh et al. · Nature Materials (2024)
Polaron physics and exciton-carrier dynamics in 2D perovskites, directly addressing HIGH PRIORITY electron-phonon coupling research
Xiaowei Zhang, Chong Wang, Xiaoyu Liu, Yueyao Fan, Ting Cao et al. · Nature Communications (2024)
Moiré band topology in twisted TMDs via large-scale DFT, addressing flat band physics and many-body computational methods
Yuan Luo, Jiaxin Zhao, Antonio Fieramosca, Quanbing Guo, Haifeng Kang et al. · Light Science & Applications (2024)
Review of light-matter coupling in van der Waals materials, covering optical response and exciton-phonon physics relevant to spectral functions
Classic Foundations
Sébastien Bubeck, Varun Chandrasekaran, Ronen Eldan, Johannes Gehrke, Eric Horvitz et al. · arXiv (Cornell University) (2023)
Foundational GPT-4 capabilities study (1528 citations), establishing LLM scientific reasoning potential underpinning autonomous research agents
Malik Sallam · Healthcare (2023)
ChatGPT utility in research and education (2576 citations), establishing LLM foundations for autonomous scientific discovery workflows
Amran Al‐Ashouri, Artiom Magomedov, Marcel Roß, Marko Jošt, Martynas Talaikis et al. · Energy & Environmental Science (2019)
Foundational perovskite interface engineering (1072 citations), establishing design principles for 2D heterostructure development
Sudip Shekhar, Wim Bogaerts, Lukas Chrostowski, John E. Bowers, Michael Hochberg et al. · Nature Communications (2024)
Silicon photonics technology roadmap (602 citations), contextualizing next-generation optical and optoelectronic materials evolution
Jingfeng Yang, Hongye Jin, Ruixiang Tang, Xiaotian Han, Qizhang Feng et al. · ACM Transactions on Knowledge Discovery from Data (2024)
Comprehensive LLM applications survey (439 citations), providing practical guidance for implementing AI agents across scientific domains
Exploratory
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert et al. · The Journal of Chemical Physics (2024)
CREST automated conformer exploration demonstrates autonomous computational structure sampling, relevant to NEB calculations and ab initio workflow automation
Juran Noh, Hieu A. Doan, Heather Job, Lily A. Robertson, Lu Zhang et al. · Nature Communications (2024)
Autonomous materials discovery combining robotics, active learning, and ML, exemplifying agentic research methodologies applicable to DFT optimization