Agent Reference

Comprehensive documentation for OHMind’s multi-agent system, including agent capabilities, routing logic, and usage patterns.

Overview
Agent Architecture
Agent Comparison
Capabilities Matrix
Routing Summary
See Also

Overview

OHMind employs a LangGraph-based multi-agent architecture with a supervisor pattern. The system consists of 8 specialized agents, each designed for specific computational chemistry and HEM design tasks. The supervisor agent analyzes user requests and routes them to the appropriate specialized agent.

Key Features

Intelligent Routing: Supervisor automatically detects query complexity and routes to appropriate agents
Task Planning: Complex multi-step queries are decomposed into execution plans
Tool Integration: Each agent has access to domain-specific MCP tools
Streaming Support: Real-time token streaming with agent activity visualization
Validation Flow: Expensive operations require user approval before execution

Agent Architecture

graph TD
    User[User Query] --> Supervisor[Supervisor Agent]
    
    Supervisor --> |HEM Design| HEM[HEM Agent]
    Supervisor --> |Chemistry| Chem[Chemistry Agent]
    Supervisor --> |QM Calculations| QM[QM Agent]
    Supervisor --> |MD Simulations| MD[MD Agent]
    Supervisor --> |Wavefunction Analysis| Multiwfn[Multiwfn Agent]
    Supervisor --> |Literature Search| RAG[RAG Agent]
    Supervisor --> |Web Search| Web[Web Search Agent]
    Supervisor --> |Summarize| Summary[Summary Agent]
    
    HEM --> |Tools| HEMServer[OHMind-HEMDesign MCP]
    Chem --> |Tools| ChemServer[OHMind-Chem MCP]
    QM --> |Tools| ORCAServer[OHMind-ORCA MCP]
    MD --> |Tools| GROMACSServer[OHMind-GROMACS MCP]
    Multiwfn --> |Tools| MultiwfnServer[OHMind-Multiwfn MCP]
    
    HEM --> Response[Response to User]
    Chem --> Response
    QM --> Response
    MD --> Response
    Multiwfn --> Response
    RAG --> Response
    Web --> Response
    Summary --> Response

Agent Comparison

Agent	Purpose	MCP Server	Typical Use Cases
Supervisor	Route requests, task planning	None	All queries (entry point)
HEM Agent	HEM design & optimization	OHMind-HEMDesign	PSO optimization, backbone/cation selection
Chemistry Agent	Molecular operations	OHMind-Chem	SMILES conversion, molecular properties
QM Agent	Quantum chemistry	OHMind-ORCA	DFT calculations, geometry optimization
MD Agent	Molecular dynamics	OHMind-GROMACS	MD simulations, trajectory analysis
Multiwfn Agent	Wavefunction analysis	OHMind-Multiwfn	HOMO/LUMO, orbital visualization
RAG Agent	Literature search	None (Qdrant)	Scientific paper retrieval
Web Search Agent	Web information	OHMind-Chem	Latest research, protocols

Capabilities Matrix

Capability	HEM	Chemistry	QM	MD	Multiwfn	RAG	Web
PSO Optimization	✅	❌	❌	❌	❌	❌	❌
SMILES Operations	❌	✅	❌	❌	❌	❌	❌
Molecular Properties	❌	✅	❌	❌	❌	❌	❌
DFT Calculations	❌	❌	✅	❌	❌	❌	❌
Geometry Optimization	❌	❌	✅	❌	❌	❌	❌
Frequency Calculations	❌	❌	✅	❌	❌	❌	❌
MD Simulations	❌	❌	❌	✅	❌	❌	❌
Trajectory Analysis	❌	❌	❌	✅	❌	❌	❌
Orbital Analysis	❌	❌	❌	❌	✅	❌	❌
Population Analysis	❌	❌	❌	❌	✅	❌	❌
Literature Search	❌	❌	❌	❌	❌	✅	❌
Real-time Web Info	❌	❌	❌	❌	❌	❌	✅

Routing Summary

The supervisor uses keyword-based fast routing combined with LLM-based analysis for complex queries:

Fast Routing Keywords

Keywords	Target Agent
`optimize hem`, `design hem`, `pso`, `backbone`, `cation`, `piperidinium`	HEM Agent
`smiles`, `molecular weight`, `functional group`, `similarity`	Chemistry Agent
`dft`, `single point`, `geometry optim`, `frequency calc`, `orca`	QM Agent
`molecular dynamics`, `md simulation`, `gromacs`, `diffusion`	MD Agent
`homo`, `lumo`, `orbital`, `wavefunction`, `electron density`	Multiwfn Agent
`paper`, `literature`, `research`, `publication`	RAG Agent
`latest`, `recent`, `current`, `news`	Web Search Agent

Complex Query Handling

When the supervisor detects a complex multi-step query (e.g., “Calculate and analyze HOMO/LUMO”), it:

Creates a task plan with sequential steps
Saves the plan to a markdown file in the workspace
Executes each step in order, routing to appropriate agents
Generates a final summary after all steps complete

Validation Flow

Expensive operations require user approval:

HEM Optimization: ~10-15 minutes
QM Geometry Optimization: ~5-30 minutes
QM Frequency Calculations: ~5-30 minutes
MD Simulations: ~1-4 hours