Copolymer Fingerprints

Design of styrene-butadiene copolymers using the TransPolymer AI model. Three successful predictions for different monomer ratios. Computation times of ~40ms each!

BigSMILES notation for copolymer representation
768-dimensional structural embeddings
Compare different monomer ratios
MCP connection validation with Claude Desktop

Chat Dialogs

Design styrene-butadiene copolymer

PROMPT: I'm designing a new copolymer. I want to combine styrene and butadiene monomers. Can TransPolymer help me understand how different ratios affect the structure?

CONTEXT: Styrene (C=Cc1ccccc1) provides rigidity and Tg. Butadiene (C=CC=C) provides flexibility and elasticity. SBR rubber uses various ratios for different applications.

THINKING: I'll use brain_discovery to check TransPolymer availability, then generate embeddings for 75:25, 50:50, and 25:75 ratios.

RESULT: TransPolymer is mounted and available on BRAIN platform. Ready to analyze styrene-butadiene compositions.

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High styrene (75:25) composition

PROMPT: Generate embedding for 75% styrene, 25% butadiene.

CONTEXT: High styrene content gives more rigid material with higher Tg. Typical for impact-resistant plastics.

THINKING: Encoding as BigSMILES: {[<][>]CC(c1ccccc1)[<],[][>]CC=C[<][$]}.{[>][<]}

RESULT: Composition: 75% styrene, 25% butadiene Computation time: 47.968 ms Embedding size: 768 dimensions

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Balanced (50:50) composition

PROMPT: Now try a balanced 50:50 ratio.

CONTEXT: Equal monomer content provides intermediate properties - good balance of flexibility and strength.

THINKING: Encoding as BigSMILES with equal weights for both monomers.

RESULT: Composition: 50% styrene, 50% butadiene Computation time: 38.801 ms Embedding size: 768 dimensions

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High butadiene (25:75) composition

PROMPT: And finally 25% styrene, 75% butadiene.

CONTEXT: High butadiene gives more flexible, elastic material. Lower Tg, better for rubber applications.

THINKING: Encoding with butadiene as primary repeating unit.

RESULT: Composition: 25% styrene, 75% butadiene Computation time: 31.694 ms Embedding size: 768 dimensions

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Technical Details

Model Discovery

INPUT:

{
  "tool": "brain_discovery",
  "query": "polymer embedding model"
}

OUTPUT:

{
  "success": true,
  "service": "TransPolymer.exe",
  "version": "1.1.0",
  "status": "mounted",
  "port": 5002
}

High Styrene Prediction

INPUT:

{
  "input_type": "text",
  "data": {
    "text": "{[<][>]CC(c1ccccc1)[<],[][>]CC=C[<][$]}.{[>][<]}"
  }
}

OUTPUT:

{
  "success": true,
  "computation_time_ms": 47.968,
  "embedding": [0.123, -0.456, ...768 values...]
}

Balanced Prediction

OUTPUT:

{
  "success": true,
  "computation_time_ms": 38.801,
  "bigsmiles": "{[][>]CC(c1ccccc1)[<],[][>]CC=C[<][$]}.{[>][<]}"
}

High Butadiene Prediction

OUTPUT:

{
  "success": true,
  "computation_time_ms": 31.694,
  "bigsmiles": "{[][>]CC=C[<],[][>]CC(c1ccccc1)[<][$]}.{[>][<]}"
}

Tools Used

brain_discovery brain_predict

Outcomes

TransPolymer successfully connected via MCP
Three compositions analyzed: 75:25, 50:50, 25:75
Computation times: 31-48ms per prediction
768-dimensional embeddings for property prediction

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