Recent Articles
Kyle Swanson, Wesley Wu, Nash L. Bulaong, John E. Pak, James Zou · Nature (2025)
AI agents autonomously designing nanobodies exemplifies the core vision of AI agents for scientific discovery
Xiaopeng Bai, Xingcai Zhang · Nano-Micro Letters (2025)
Comprehensive review of AI-powered materials science directly aligned with autonomous computational research interests
Alireza Ghafarollahi, Markus J. Buehler · Advanced Materials (2024)
Multi-agent AI system for scientific discovery with graph reasoning embodies autonomous research workflows
Guanjie Wang, Changrui Wang, Xuanguang Zhang, Zefeng Li, Jianzhong Zhou et al. · iScience (2024)
ML interatomic potentials bridge machine learning and DFT simulations, enabling automated materials exploration
Josh Leeman, Yuhan Liu, Joseph W. Stiles, S. Lee, Prajna Bhatt et al. · PRX Energy (2024)
Integrates high-throughput computational prediction with autonomous synthesis for AI-driven materials discovery
Classic Foundations
Jonathan Schmidt, Mário R. G. Marques, Silvana Botti, Miguel A. L. Marques · npj Computational Materials (2019)
Foundational review establishing machine learning as essential tool in solid-state materials science
Kamal Choudhary, Brian DeCost, Chi Chen, Anubhav Jain, Francesca Tavazza et al. · npj Computational Materials (2022)
Comprehensive foundational review of deep learning in materials, essential background for modern AI-materials integration
Daniel P. Tabor, Loı̈c M. Roch, Semion K. Saikin, Christoph Kreisbeck, Dennis Sheberla et al. · Nature Reviews Materials (2018)
Pioneering paper on automation and robotics for accelerated materials discovery, foundational to autonomous research vision
Eugene Muratov, Jürgen Bajorath, Robert P. Sheridan, Igor V. Tetko, Dmitry Filimonov et al. · Chemical Society Reviews (2020)
Seminal review of machine learning for chemical property prediction, foundational for computational methods
Nathan J. Szymanski, Bernardus Rendy, Yuxing Fei, Rishi E. Kumar, Tanjin He et al. · Nature (2023)
First demonstrated autonomous laboratory for inorganic materials synthesis, pioneering experimental automation for autonomous workflows
Exploratory
Yuntong Zhang, Haifeng Ruan, Zhiyu Fan, Abhik Roychoudhury · 2024
Autonomous program improvement with LLMs demonstrates autonomy concepts in code domain, extending autonomous workflow principles
Yadong Zhang, Zhelun Chen, Vitaly Ford · Energy and Buildings (2024)
LLM application to building energy modeling shows transferable capability of LLMs for scientific modeling outside usual research areas