Page 100 - Read Online

Wang et al. J. Mater. Inf. 2026, 6, 9 Page 7 of 15

Figure 2. A workflow for MoS 2 electronic properties designed by Agent. C2DB: Computational 2D Materials Database; MCP: Model
Context Protocol; MySQL: My Structured Query Language; VASP: Vienna Ab Initio Simulation Package; HSE06: Heyd-Scuseria-Ernzerhof
screened hybrid functional; QWEN3: Qwen3-235B-A22B-FP8 model.

While traditional database-driven screening approaches rely on rule-based filtering of existing chemical
libraries such as PubChem, they are inherently constrained by the finite scope of known compounds . To
[45]
overcome this limitation, our Agent can design a workflow incorporating generative models, capable of
autonomously exploring unexplored regions of chemical space beyond pre-existing databases. When we ask
Matty:

“Please design an electrolyte additive molecule with a molecular weight around 100, HOMO around -6.5 eV,
and LUMO around 0.3 eV”,