The agent can invoke a broad set of computational methods and models, including first-principles methods, Density Functional Theory (DFT), and Molecular Dynamics (MD). It dynamically selects the optimal method and parameters based on reactant structure, system, type, and required computational accuracy.
Generative Molecular Structure Design
Automatically generates molecular structures based on user requirements, with self-learning, continuous iteration, and high-throughput screening.
Goes beyond molecular structure prediction to generate optimal synthesis routes.
Molecular Property Prediction & Analysis
Automatically generates computational results—including molecular orbitals and electrostatic potential maps—and visualizes them for intuitive analysis.
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