This invention relates to the fields of
artificial intelligence and computational
materials science, and discloses a method and
system for autonomous material discovery based on a large
language model. The method includes: the
system receiving computational task instructions in
natural language form; a cognitive layer calling a large
language model agent to process the instructions and outputting structured instructions containing action instructions and parameter sets; a control bridging layer merging and pattern-validating the parameter sets based on preset
system parameters, generating file entities and writing them to the
processing path; an execution layer starting a background
daemon process and triggering atomic movement instructions from the
operating system; a computation module
parsing the file entities, initializing a graph neural
network model, and performing iterative computation; during the
computation process, collecting and transmitting runtime status data including a
loss function, and having the large
language model agent dynamically generate the next round of computational task instructions based on the numerical values. This invention establishes a
closed loop of instruction
parsing,
mutual exclusion scheduling, and
physical computation, improving the stability of autonomous material computation.