Interactive

PolyLab

Explore how AI meets polymer chemistry... hands on.
Two interactive demos showcasing informed neural networks and reinforcement learning for reactor control.

What you're seeing

Free radical polymerization of MMA in solution, modeled in three ways. The mechanistic model uses first-principles kinetic equations (mass and energy balances) but has imperfect rate constants. The pure neural network was trained on data within a limited region and fits well there, but has no knowledge of the underlying chemistry. The PCINN (polymer chemistry-informed neural network) combines both: it learns from data while respecting the kinetic equations, staying reliable even outside the training region. Push the sliders beyond the highlighted training zone and watch what happens.

You're now outside the training data region. Notice how the pure NN diverges while the PCINN stays physically meaningful.

Reaction Conditions

Temperature 70 °C
training region: 60–85 °C
Initiator [I₀] 0.05 mol/L
training region: 0.03–0.08 mol/L
Monomer [M₀] 6.0 mol/L
training region: 4–7 mol/L
Mechanistic Model
Pure Neural Network
PCINN
Key insight: Within the training region, all three models agree reasonably well. But polymer data is scarce and experiments are expensive; you can't train on every condition. The PCINN leverages kinetic knowledge to extrapolate reliably, while the pure NN makes physically impossible predictions outside its training data. This is why informed models matter in polymer science.

Your mission

You're running a semibatch free radical polymerization of MMA. Your job: control the monomer feed rate over time to reach the target conversion and the target number-average molecular weight (Mn) simultaneously. Feed too fast? You'll overshoot Mn. Too slow? You won't reach the target conversion in time. Design your feed profile below, then hit "Run My Strategy." When you're ready, let the RL agent show you how it's done.

Target Conversion
80%
Target Mn
50,000 g/mol
Reaction Time
4 hours

Design Your Feed Profile

Click and drag the control points to shape the monomer feed rate over time. The total monomer added is shown below.

Drag the points to adjust feed rate at each time interval
Total monomer fed: 0.00 mol/L
Your Strategy
RL Agent
Target
Your Score
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AI Score
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Molecular Weight Distribution

Mechanistic
Pure NN
PCINN