Polymer Chemistry
Advanced
Advanced Polymer Discovery
Multi-dataset mining (QM9, PI1M, RadonPy) + AI models + DOE + retrosynthesis
QM9
PI1M
DOE
Psi4
Integrated
Polymer Discovery Pipeline
Database + Cheminformatics + ML for high-Tg polymer discovery
WORLD
BRAIN
RDKit
Prediction
Copolymer Fingerprints
Styrene-butadiene copolymers with TransPolymer AI. 768-dim embeddings
TransPolymer
~40ms
Prediction
Batch Polymer Similarity
Batch analysis of 10 polymers. PET & PC most similar at 98.5%
10 polymers
98.5%
Prediction
Glass Transition (Tg)
PolyNC neural network for Tg prediction. PE: -82°C, BPA: 168°C
PolyNC
~300ms
Data
Polymer Knowledge Graph
Semantic KG with WORLD. PE, PP, PC entities with relations & TTL export
WORLD
TTL
SPARQL
Chemistry
Aspirin Properties
RDKit molecular analysis: MW 180.16 g/mol, LogP 1.31, TPSA, Lipinski 0/4
RDKit
Lipinski