Inorganic Material Synthesis Method Chatbot

🔬 Architectural Flow

AItom consists of three core layers:

1. LLM-Based Structured Extraction
2. Ontology-Aligned Knowledge Graph Construction
3. Graph Retrieval-Augmented Generation (Graph RAG)
4. Transformer-MLP Architecture for Safety Check

The system enables an end-to-end pipeline:

Raw Literature (PMID: 35614129)
↓
Ontology Design
↓
LLM Extraction
↓
Ontology Mapping
↓
Graph Database
↓
Graph Retrieval
↓
LLM Generation (Graph RAG) + Safety Check (Transformer-MLP)

🔗 Raw Literature

• "Dataset of solution-based inorganic materials synthesis procedures extracted from the scientific literature"
• PMID: 35614129

🌐 Ontology Design

• Protege software

Node

ChemicalEntity

    InorganicMaterial

    Precursor

    Solvent

    Media

    Abrasive

    Product

    Additive

Process

    SynthesisMethod

    SynthesisStep

ConditionSet

    Condition


Edge

usesPrecursor (SynthesisStep → Precursor)

usesSolvent (SynthesisStep → Solvent)

producesProduct (SynthesisStep → Product)

usesAdditive (SynthesisStep → Addictive)

usesMedia (SynthesisStep → Media)

usesAbrasive (SynthesisStep → Abrasive)

hasSynthesisMethod (InorganicMaterial → SynthesisMethod)

performedUnder (SynthesisStep → Condition)

nextStep (SynthesisStep → SynthesisStep)

       consistOfStep (SynthesisMethod → SynthesisStep)

hasName(ChemicalEntity → xsd:string)

hasAcronym(InorganicMaterial → xsd:string)

hasPhase(InorganicMaterial → xsd:string)

isOxygenDeficiency(InorganicMaterial → xsd:float)

hasReaction(InorganicMaterial → xsd:string)

hasID (SynthesisMethod → xsd:integer)

hasTemperature (Condition → xsd:string)
hasTime (Condition → xsd:string)
haspH (Condition → xsd:string)
hasPressure (Condition → xsd:string)

hasAction(SynthesisStep → xsd:string)

hasNote (SynthesisStep → xsd:string)

🕸 GraphDB

🤖 Safety Check

• Transformer + MLP Architecture
• Transformer: CrabNet

pick top12 properties (LightGBM using)
↓
12 checkpoints of CrabNet loading
↓
concat 12 x embedding vector to single embedding vector
↓
MLP Design
↓
Safe / Unsafe Prediction