AI in Materials Discovery Market Size, Share, and Trends 2025 to 2034

The global AI in materials discovery market is expected to expand significantly, fueled by breakthroughs in deep learning, quantum computing, and big data.The market sizing and forecasts are revenue-based (USD Million/Billion), with 2024 as the base year.

Last Updated : August 2025  |  Report Code : 6564  |  Category : ICT  |  Format : PDF / PPT / Excel

Chapter 1. Introduction

1.1. Research Objective

1.2. Scope of the Study

1.3. Definition

Chapter 2. Research Methodology 

2.1. Research Approach

2.2. Data Sources

2.3. Assumptions & Limitations

Chapter 3. Executive Summary

3.1. Market Snapshot

Chapter 4. Market Variables and Scope 

4.1. Introduction

4.2. Market Classification and Scope

4.3. Industry Value Chain Analysis

4.3.1. Raw Material Procurement Analysis 

4.3.2. Sales and Distribution Channel Analysis

4.3.3. Downstream Buyer Analysis

Chapter 5. COVID 19 Impact on AI in Materials Discovery Market 

5.1. COVID-19 Landscape: AI in Materials Discovery Industry Impact

5.2. COVID 19 - Impact Assessment for the Industry

5.3. COVID 19 Impact: Global Major Government Policy

5.4. Market Trends and Opportunities in the COVID-19 Landscape

6.1. Market Dynamics

6.1.1. Market Drivers

6.1.2. Market Restraints

6.1.3. Market Opportunities

6.2. Porter’s Five Forces Analysis

6.2.1. Bargaining power of suppliers

6.2.2. Bargaining power of buyers

6.2.3. Threat of substitute

6.2.4. Threat of new entrants

6.2.5. Degree of competition

Chapter 7. Competitive Landscape

7.1.1. Company Market Share/Positioning Analysis

7.1.2. Key Strategies Adopted by Players

7.1.3. Vendor Landscape

7.1.3.1. List of Suppliers

7.1.3.2. List of Buyers

Chapter 8. Global AI in Materials Discovery Market, By Material Type

8.1. AI in Materials Discovery Market Revenue and Volume, by Material Type

8.1.1. Polymers

8.1.1.1. Market Revenue and Volume Forecast

8.1.2. Metals & Alloys

8.1.2.1. Market Revenue and Volume Forecast

8.1.3. Ceramics

8.1.3.1. Market Revenue and Volume Forecast

8.1.4. Composites

8.1.4.1. Market Revenue and Volume Forecast

8.1.5. Nanomaterials

8.1.5.1. Market Revenue and Volume Forecast

8.1.6. Semiconductors

8.1.6.1. Market Revenue and Volume Forecast

Chapter 9. Global AI in Materials Discovery Market, By Technology Type

9.1. AI in Materials Discovery Market Revenue and Volume, by Technology Type

9.1.1. Machine Learning (ML)

9.1.1.1. Market Revenue and Volume Forecast

9.1.2. Deep Learning

9.1.2.1. Market Revenue and Volume Forecast

9.1.3. Natural Language Processing (NLP)

9.1.3.1. Market Revenue and Volume Forecast

9.1.4. Computer Vision

9.1.4.1. Market Revenue and Volume Forecast

9.1.5. Bayesian Optimization

9.1.5.1. Market Revenue and Volume Forecast

9.1.6. Generative Models

9.1.6.1. Market Revenue and Volume Forecast

Chapter 10. Global AI in Materials Discovery Market, By Function/Workflow Application 

10.1. AI in Materials Discovery Market Revenue and Volume, by Function/Workflow Application

10.1.1. Property Prediction

10.1.1.1. Market Revenue and Volume Forecast

10.1.2. Molecular/Structural

10.1.2.1. Market Revenue and Volume Forecast

10.1.3. Material Screening & Selection

10.1.3.1. Market Revenue and Volume Forecast

10.1.4. Synthesis Route Prediction

10.1.4.1. Market Revenue and Volume Forecast

10.1.5. Experimental Design & Optimization

10.1.5.1. Market Revenue and Volume Forecast

10.1.6. Failure Prediction & Material Lifespan Estimation

10.1.6.1. Market Revenue and Volume Forecast

Chapter 11. Global AI in Materials Discovery Market, By Deployment Mode

11.1. AI in Materials Discovery Market Revenue and Volume, by Deployment Mode

11.1.1. On-Premise

11.1.1.1. Market Revenue and Volume Forecast

11.1.2. Cloud-Based

11.1.2.1. Market Revenue and Volume Forecast

11.1.3. Hybrid

11.1.3.1. Market Revenue and Volume Forecast

Chapter 12. Global AI in Materials Discovery Market, By End-use Industry

12.1. AI in Materials Discovery Market Revenue and Volume, by End-use Industry

12.1.1. Pharmaceuticals & Biotechnology

12.1.1.1. Market Revenue and Volume Forecast

12.1.2. Automotive & Transportation

12.1.2.1. Market Revenue and Volume Forecast

12.1.3. Aerospace & Defense

12.1.3.1. Market Revenue and Volume Forecast

12.1.4. Electronics & Semiconductors

12.1.4.1. Market Revenue and Volume Forecast

12.1.5. Energy & Power

12.1.5.1. Market Revenue and Volume Forecast

12.1.6. Construction & Infrastructure

12.1.6.1. Market Revenue and Volume Forecast

12.1.7. Chemicals & Advanced Materials

12.1.7.1. Market Revenue and Volume Forecast

12.1.8. Textiles & Coatings

12.1.8.1. Market Revenue and Volume Forecast

Chapter 13. Global AI in Materials Discovery Market, Regional Estimates and Trend Forecast

13.1. North America

13.1.1. Market Revenue and Volume Forecast, by Material Type

13.1.2. Market Revenue and Volume Forecast, by Technology Type

13.1.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.1.4. Market Revenue and Volume Forecast, by Deployment Mode

13.1.5. Market Revenue and Volume Forecast, by End-use Industry

13.1.6. U.S.

13.1.6.1. Market Revenue and Volume Forecast, by Material Type

13.1.6.2. Market Revenue and Volume Forecast, by Technology Type

13.1.6.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.1.6.4. Market Revenue and Volume Forecast, by Deployment Mode

13.1.6.5. Market Revenue and Volume Forecast, by End-use Industry  

13.1.7. Rest of North America

13.1.7.1. Market Revenue and Volume Forecast, by Material Type

13.1.7.2. Market Revenue and Volume Forecast, by Technology Type

13.1.7.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.1.7.4. Market Revenue and Volume Forecast, by Deployment Mode

13.1.7.5. Market Revenue and Volume Forecast, by End-use Industry

13.2. Europe

13.2.1. Market Revenue and Volume Forecast, by Material Type

13.2.2. Market Revenue and Volume Forecast, by Technology Type

13.2.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.2.4. Market Revenue and Volume Forecast, by Deployment Mode  

13.2.5. Market Revenue and Volume Forecast, by End-use Industry  

13.2.6. UK

13.2.6.1. Market Revenue and Volume Forecast, by Material Type

13.2.6.2. Market Revenue and Volume Forecast, by Technology Type

13.2.6.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.2.7. Market Revenue and Volume Forecast, by Deployment Mode  

13.2.8. Market Revenue and Volume Forecast, by End-use Industry  

13.2.9. Germany

13.2.9.1. Market Revenue and Volume Forecast, by Material Type

13.2.9.2. Market Revenue and Volume Forecast, by Technology Type

13.2.9.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.2.10. Market Revenue and Volume Forecast, by Deployment Mode

13.2.11. Market Revenue and Volume Forecast, by End-use Industry

13.2.12. France

13.2.12.1. Market Revenue and Volume Forecast, by Material Type

13.2.12.2. Market Revenue and Volume Forecast, by Technology Type

13.2.12.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.2.12.4. Market Revenue and Volume Forecast, by Deployment Mode

13.2.13. Market Revenue and Volume Forecast, by End-use Industry

13.2.14. Rest of Europe

13.2.14.1. Market Revenue and Volume Forecast, by Material Type

13.2.14.2. Market Revenue and Volume Forecast, by Technology Type

13.2.14.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.2.14.4. Market Revenue and Volume Forecast, by Deployment Mode

13.2.15. Market Revenue and Volume Forecast, by End-use Industry

13.3. APAC

13.3.1. Market Revenue and Volume Forecast, by Material Type

13.3.2. Market Revenue and Volume Forecast, by Technology Type

13.3.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.3.4. Market Revenue and Volume Forecast, by Deployment Mode

13.3.5. Market Revenue and Volume Forecast, by End-use Industry

13.3.6. India

13.3.6.1. Market Revenue and Volume Forecast, by Material Type

13.3.6.2. Market Revenue and Volume Forecast, by Technology Type

13.3.6.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.3.6.4. Market Revenue and Volume Forecast, by Deployment Mode

13.3.7. Market Revenue and Volume Forecast, by End-use Industry

13.3.8. China

13.3.8.1. Market Revenue and Volume Forecast, by Material Type

13.3.8.2. Market Revenue and Volume Forecast, by Technology Type

13.3.8.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.3.8.4. Market Revenue and Volume Forecast, by Deployment Mode

13.3.9. Market Revenue and Volume Forecast, by End-use Industry

13.3.10. Japan

13.3.10.1. Market Revenue and Volume Forecast, by Material Type

13.3.10.2. Market Revenue and Volume Forecast, by Technology Type

13.3.10.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.3.10.4. Market Revenue and Volume Forecast, by Deployment Mode

13.3.10.5. Market Revenue and Volume Forecast, by End-use Industry

13.3.11. Rest of APAC

13.3.11.1. Market Revenue and Volume Forecast, by Material Type

13.3.11.2. Market Revenue and Volume Forecast, by Technology Type

13.3.11.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.3.11.4. Market Revenue and Volume Forecast, by Deployment Mode

13.3.11.5. Market Revenue and Volume Forecast, by End-use Industry

13.4. MEA

13.4.1. Market Revenue and Volume Forecast, by Material Type

13.4.2. Market Revenue and Volume Forecast, by Technology Type

13.4.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.4.4. Market Revenue and Volume Forecast, by Deployment Mode

13.4.5. Market Revenue and Volume Forecast, by End-use Industry

13.4.6. GCC

13.4.6.1. Market Revenue and Volume Forecast, by Material Type

13.4.6.2. Market Revenue and Volume Forecast, by Technology Type

13.4.6.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.4.6.4. Market Revenue and Volume Forecast, by Deployment Mode

13.4.7. Market Revenue and Volume Forecast, by End-use Industry

13.4.8. North Africa

13.4.8.1. Market Revenue and Volume Forecast, by Material Type

13.4.8.2. Market Revenue and Volume Forecast, by Technology Type

13.4.8.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.4.8.4. Market Revenue and Volume Forecast, by Deployment Mode

13.4.9. Market Revenue and Volume Forecast, by End-use Industry

13.4.10. South Africa

13.4.10.1. Market Revenue and Volume Forecast, by Material Type

13.4.10.2. Market Revenue and Volume Forecast, by Technology Type

13.4.10.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.4.10.4. Market Revenue and Volume Forecast, by Deployment Mode

13.4.10.5. Market Revenue and Volume Forecast, by End-use Industry

13.4.11. Rest of MEA

13.4.11.1. Market Revenue and Volume Forecast, by Material Type

13.4.11.2. Market Revenue and Volume Forecast, by Technology Type

13.4.11.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.4.11.4. Market Revenue and Volume Forecast, by Deployment Mode

13.4.11.5. Market Revenue and Volume Forecast, by End-use Industry

13.5. Latin America

13.5.1. Market Revenue and Volume Forecast, by Material Type

13.5.2. Market Revenue and Volume Forecast, by Technology Type

13.5.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.5.4. Market Revenue and Volume Forecast, by Deployment Mode

13.5.5. Market Revenue and Volume Forecast, by End-use Industry

13.5.6. Brazil

13.5.6.1. Market Revenue and Volume Forecast, by Material Type

13.5.6.2. Market Revenue and Volume Forecast, by Technology Type

13.5.6.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.5.6.4. Market Revenue and Volume Forecast, by Deployment Mode

13.5.7. Market Revenue and Volume Forecast, by End-use Industry

13.5.8. Rest of LATAM

13.5.8.1. Market Revenue and Volume Forecast, by Material Type

13.5.8.2. Market Revenue and Volume Forecast, by Technology Type

13.5.8.3. Market Revenue and Volume Forecast, by Function/Workflow Application

13.5.8.4. Market Revenue and Volume Forecast, by Deployment Mode

13.5.8.5. Market Revenue and Volume Forecast, by End-use Industry

Chapter 14. Company Profiles

14.1. Exabyte.io

14.1.1. Company Overview

14.1.2. Product Offerings

14.1.3. Financial Performance

14.1.4. Recent Initiatives

14.2. DeepMatter Group Plc

14.2.1. Company Overview

14.2.2. Product Offerings

14.2.3. Financial Performance

14.2.4. Recent Initiatives

14.3. Orbital Materials

14.3.1. Company Overview

14.3.2. Product Offerings

14.3.3. Financial Performance

14.3.4. Recent Initiatives

14.4. Quantum Motion

14.4.1. Company Overview

14.4.2. Product Offerings

14.4.3. Financial Performance

14.4.4. Recent Initiatives

14.5. Polymerize

14.5.1. Company Overview

14.5.2. Product Offerings

14.5.3. Financial Performance

14.5.4. Recent Initiatives

14.6. NNAISENSE

14.6.1. Company Overview

14.6.2. Product Offerings

14.6.3. Financial Performance

14.6.4. Recent Initiatives

14.7. XtalPi

14.7.1. Company Overview

14.7.2. Product Offerings

14.7.3. Financial Performance

14.7.4. Recent Initiatives

14.8. Nautilus Materials

14.8.1. Company Overview

14.8.2. Product Offerings

14.8.3. Financial Performance

14.8.4. Recent Initiatives

14.9. Synthara AG

14.9.1. Company Overview

14.9.2. Product Offerings

14.9.3. Financial Performance

14.9.4. Recent Initiatives

14.10. Enthought

14.10.1. Company Overview

14.10.2. Product Offerings

14.10.3. Financial Performance

14.10.4. Recent Initiatives

Chapter 15. Research Methodology

15.1. Primary Research

15.2. Secondary Research

15.3. Assumptions

Chapter 16. Appendix

16.1. About Us

16.2. Glossary of Terms

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Frequently Asked Questions

The major players in the AI in materials discovery market include Schrödinger Inc. MaterialsZone, Citrine Informatics, Exabyte.io, DeepMatter Group Plc, Aionics Inc., Orbital Materials, PostEra, Polymerize Quantum Motion, NNAISENSE, IBM Research (AI Chemistry Division), XtalPi, Nautilus Materials, Mat3ra (formerly Exabyte Inc.), Synthara AG Enthought, Dassault Systèmes (BIOVIA), and Turbine.ai.

The driving factors of the AI in materials discovery market are increasing due to the growing need for rapid investments and innovations. The AI adoption is also expected to turn out to be cost-effective in the long run.

North America region will lead the global AI in materials discovery market during the forecast period 2025 to 2034.

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