Agent Mira
Material Innovation by Reactive Agent
Automating chemical materials research through intelligent search, AI-powered scientific models and computational workflows
Application Areas
Realize Cross-scale R&D
Molecular Design
Structural Design｜Computational Validation Property Prediction｜High-throughput Screening
Reaction Prediction
Condition Recommendations | Catalyst Design Synthetic Route Planning | By-product Prediction
Formulation Optimization
Material Property Prediction ｜ Interpretable Model Iteration
Multi-Objective Optimization Experiment Recommendation
Basic Chemical Industry
Fine Chemicals
C1 Chemicals
Advanced Materials
Research-grade Interaction
Master Professional R&D with Ease
Start Fast, Work Precisely
Natural-language task builder
Multi-modal molecular input: search/ upload/ draw
Intelligent follow-ups to clarify tasks
Built-in molecular validation and error checks
Take Control, Stay Flexible
One-click planning, execution, and reporting
Human-in-the-loop workflows to review and edit
Tab-style multi-task management
Clear Results, End-to-end Traceability
Interactive, visualized 3D molecular structures
Auto-generated charts, figures and summaries
One-click export of full-process files and reports
Technology Foundation
Multi-agent Framework and Tool Matrix
Plan Agent
Execution Agent
Report Agent
Deep-research Sub-agent
Scientific-computing Sub-agent
Machine-learning Sub-agent
ReactiveAI Platform
6 Core Functional Module
ReactGen
AI-driven Generative Design for Molecules & Reactions
Reactify
Computational Method Recommendation
ReactControl
AI-powered Real-Time Decision Model
ReactBO
Accelerator for Materials and Formulation Optimization
ReactNet
Autonomous ReactionNetwork Exploration
ReactHTE
Model-Guided High-Throughput Experimentation
Open-source Databases
PubChem
OMol25
Material Project
OpenDAC
USPTO
Open Catalysts
CCDC
Self-developed Databases
3 million-reaction database covering 11 common elements
2 million-Hessian matrix database
Scientific Discovery Evaluation for LLM
Self-developed Models
React-OT
AlphaNet
T5Chem-ee
......
LLM-EO
OA-ReactDiff
Computational Tools
RDKit
CREST
Quantum Espresso
ABACUS
Auto3D
GPU4PySCF
xtb
ORCA
Capability Roadmap
Agent Mira is Continuously Evolving
Deep research on domain literature and patent
Enrichment of high-value datasets and knowledge bases
Upgrades to generative models and reaction-network algorithms
Visualization and analysis of scientific figures and charts
Integration with high-throughput automated workcells
Broader support for open-source ecosystem
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