Recent Articles
Ranjan Sapkota, Konstantinos I. Roumeliotis, Manoj Karkee · SuperIntelligence - Robotics - Safety & Alignment (2025)
Conceptual taxonomy of agentic AI systems directly addressing researcher's HIGH PRIORITY interest in autonomous research workflows
Han Yang, Chenxi Hu, Yichi Zhou, Xixian Liu, Shi Yu et al. · arXiv (Cornell University) (2024)
Foundation model for atomistic simulations combining DFT-quality predictions with deep learning, exemplifying AI automation in materials research
Yuming Su, Xue Wang, Yubo Ye, Yibo Xie, Yujing Xu et al. · Chemical Science (2024)
Demonstrates LLM-augmented automation in catalysis research, exemplifying the autonomous scientific discovery paradigm researcher prioritizes
Tonghang Han, Zhengguang Lu, Yuxuan Yao, Jixiang Yang, Junseok Seo et al. · Science (2024)
Experimental realization of flat bands in moiré graphene with first-principles characterization, matching MEDIUM PRIORITY moiré physics interest
Tonghang Han, Zhengguang Lu, Zach Hadjri, Lihan Shi, Zhenghan Wu et al. · Nature (2025)
Superconducting phenomena in moiré rhombohedral graphene spanning both superconductivity and 2D moiré research interests
Classic Foundations
Iqbal H. Sarker · SN Computer Science (2021)
Foundational survey of deep learning techniques underpinning modern machine learning applications in computational materials science
Stephen D. Wilson, Brenden R. Ortiz · Nature Reviews Materials (2024)
Highly-cited kagome platform for topological superconductivity and strong correlation physics, central to researcher's superconductivity interest
Ruijie Song, Yan Chen, Shanjun Chen, Nanlin Xu, Weibin Zhang · International Journal of Hydrogen Energy (2024)
First-principles hydrogen storage investigation demonstrating established computational materials design using DFT methods researcher employs
Xiaoyu Liu, Yiming Guo, Fanghua Ning, Yuyu Liu, Siqi Shi et al. · Nano-Micro Letters (2024)
First-principles electrochemistry study showing standard DFT application to reaction mechanisms and surface phenomena
Zhuoyuan Zheng, Jie Zhou, Yusong Zhu · Chemical Society Reviews (2024)
Comprehensive review bridging first-principles calculations and machine learning for materials design, foundational for hybrid computational approaches
Exploratory
Carl Orge Retzlaff, Srijita Das, Christabel Wayllace, Payam Mousavi, Mohammad Afshari et al. · Journal of Artificial Intelligence Research (2024)
Human-in-the-loop reinforcement learning paradigm offers novel framework for collaborative human-AI autonomous research agents
Yue Zhang, Yafu Li, Leyang Cui, Cai Deng, Lemao Liu et al. · Computational Linguistics (2025)
Critical analysis of LLM hallucinations essential for assessing reliability of large language models in autonomous scientific workflows