Inverse Design (Fixed Types)

Inverse design with fixed component types

After fixing monomer, crosslinker, initiator, and additive types, optimize formulation dosages to match target Young's modulus and ionic conductivity.

Target properties

Target Young's modulus (kPa)

Maps to backend label1 (Young's modulus)

Target ionic conductivity (mS/cm)

Maps to backend label2 (ionic conductivity)

Fixed component types

Monomer type1

Choose representative SMILES from the training / intersection bank

Crosslinker type2

Initiator type3

Currently fixed to DEAP

Additive type4

Advanced parameters (optional)

n_trials

Higher values are slower but may yield better results

batch_eval

topk (return count)

alpha (E vs S)

Objective: alpha·|errE| + (1−alpha)·|errS|

Results

Best candidate

Predicted Young's modulus (kPa)

Predicted ionic conductivity (mS/cm)

dist(z-space)

Slot	Type	SMILES	Weight

Top-K candidates (preview)

Rank	pred_label1	pred_label2	weight1	weight2	weight3	weight4	dist_z