3 papers
cond-mat.mtrl-sci2026
From Automated Simulation to Autonomous Discovery: A Hierarchical Framework for Agentic Computational Materials Science
Linggang Zhu, Jian Zhou, Zhimei Sun
The convergence of large language models, materials-specific foundation models, and agentic artificial intelligence is reshaping the paradigm of computational materials discovery.…
cond-mat.mtrl-sci2026
ALKEMIE Agent: an autonomous platform for computational materials design
Hongfu Huang, Yuzhe Li, Ao Xu +14
Despite the powerful multi-scale modeling methods and high-throughput infrastructures established in the materials community, real material computation workflows remain fragmented…
cond-mat.mtrl-sci2026
AI2Pot: A scalable and unified framework for machine-learning interatomic potential development and large-scale molecular dynamic simulations
Hanyu Liu, Linggang Zhu, Xuanguang Zhang +3
Machine-learning interatomic potentials (MLIPs) bridge the accuracy of first-principles calculations and the efficiency required for large-scale molecular dynamics (MD) simulations…