Scientist

AI-powered rare-earth-free permanent magnet discovery. An LLM proposes chemical systems; Ouro-hosted GGen explores them in bulk (stoichiometries → MLIP relaxation → convex hull); near-hull survivors are evaluated on Ouro for magnetic and cost properties.

Architecture

1. Landscape analysis (AnalyzeMagnetLandscape) — identify promising directions
2. System proposal (ProposeChemicalSystem) — LLM picks a chemical system + crystal-system / composition constraints (not a single formula)
3. Hosted GGen exploration (SystemExplorer → mmoderwell/explore-a-chemical-system-with-ggen) — enumerate stoichiometries, generate/relax structures, build the phase diagram, return near-hull CIFs
4. Ouro evaluation (MaterialEvaluator) — Curie temperature, magnetization density, cost, and (conditionally) MAE. Local GGen e_hull from the exploration summary is preferred over re-computing remotely.
5. Interpretation (InterpretExplorationResults) — LLM reads the exploration summary + scored candidates and guides the next system proposal

No local GGen / GPU stack is required — exploration and generation run on Ouro.

Package layout

scientist/
  agents/signatures.py     # DSPy signatures
  computational/
    explorer.py            # hosted GGen exploration wrapper
    evaluator.py           # two-tier Ouro property evaluation
    scorer.py              # soft-saturation scoring
    structure_generator.py # hosted single-structure fallback
    ouro_client.py         # Ouro + GGen route client
    tools.py               # facade
  core/
    scientist.py           # discovery loop
    config.py
  data/models.py
  utils/publisher.py
  main.py

Running

pip install -e .

# MLflow (optional but configured by default)
mlflow server --backend-store-uri sqlite:///scientist.sqlite

python -m scientist.main
# or
scientist

Environment

Required:

• OPENAI_API_KEY
• OURO_API_KEY
• OURO_TEAM_ID

Config knobs

Setting	Default	Meaning
max_iterations	5	Chemical systems to explore
max_candidates_to_evaluate	5	Near-hull survivors sent to magnetic eval
ggen_max_atoms	16	Max atoms per formula unit
ggen_num_trials	10	Generation attempts per stoichiometry
ggen_e_hull_cutoff	0.15	eV/atom near-hull cutoff
ggen_poll_timeout	14400	Seconds to wait on hosted explore (4h)
early_stopping_threshold	0.85	Stop when best score exceeds this

Hosted GGen routes used

• Explore: mmoderwell/explore-a-chemical-system-with-ggen
• Export: mmoderwell/export-candidate-cifs (fallback for CIFs)
• Generate: mmoderwell/generate-a-crystal-structure-using-ggen (single-structure fallback)