Xiaomi MiMo-V2.6-Pro Designs MOF Materials for PFAS Removal in Days, Not Months

PFAS Contamination and the Need for Selective Adsorption

PFAS (per- and polyfluoroalkyl substances) are highly stable, bioaccumulative pollutants linked to immune, liver, developmental, and cancer risks. Global regulations (EU REACH) now restrict entire PFAS classes. A 2024 study found PFAS in 99% of bottled water; filtration can reduce levels by 50–90%. Perfluorooctanoic acid (PFOA), a common PFAS, adsorbs via its carboxylate head while its fluorinated tail requires a tailored hydrophobic pocket for strong capture.

MOFs as Tunable "Nano-Apartments" for Targeted Capture

Metal–Organic Frameworks (MOFs) — 2025 Nobel Chemistry Prize materials — consist of metal nodes linked by organic ligands, creating uniform pores and channels. Unlike activated carbon, MOF pore walls can be chemically modified at the molecular level to impart selectivity. The challenge for human experts is the vast combinatorial space of metal–ligand–functionalization choices, often requiring months of trial-and-error iterations.

MiMo-V2.6-Pro End-to-End Research Workflow

Xiaomi's materials Core team tasked MiMo-V2.6-Pro with designing a MOF for PFAS adsorption. The model performed:

Literature and patent survey across the web.

Hypothesis generation with novelty checks.

Automated setup of open-source computational simulation environments.

Execution of binding-energy calculations between candidate MOFs and PFAS.

Ranking of candidates and delivery of top structures.

For PFAS capture, MiMo-V2.6-Pro proposed installing cationic groups ("positive hooks") on the pore walls to attract the anionic PFAS head, and adding large planar aromatic groups ("hydrophobic floors") to accommodate the fluorinated tail via van der Waals and π–π interactions. This "cationic hook + tailored cavity + hydrophobic floor" triad yielded two novel MOFs, designated A50 and B50.

Simulation Results and Efficiency Gains

Binding-energy simulations showed A50 and B50 adsorb PFAS 10⁶–10⁷ times more strongly than the benchmark MOF C50. The entire design–simulation–evaluation loop, which typically takes human experts ~1 month, was completed in 2–3 days — a ~10× productivity boost.

Third-Party Expert Validation

"MiMo rapidly synthesizes existing literature, designs new MOF systems around expert requirements, and autonomously runs computational simulations to provide theoretical support. Its research capability in this task reaches the level of a well-trained PhD researcher. These candidates merit experimental verification." — Dou Jinhu , Peking University, Materials Science & Engineering.

"The difficulty is not merely calling simulation software, but translating a design concept into a chemically sound structural model — metal–ligand connectivity, coordination geometry, spatial arrangement. MiMo-V2.6-Pro connects literature review, structure design, and computational evaluation, showing potential to move from 'suggesting' to 'participating' in research." — Wang Cheng , Xiamen University, Professor & Associate Editor, Inorganic Chemistry.

Both experts emphasize that experimental validation is the next necessary step.

Structural Illustrations

Perfluorooctanoic acid (PFOA) molecular structure

Candidate material A50

Candidate material B50

Benchmark material C50