Chemical.AI
Chemical.AI is a private AI software company building ChemAIRS, a Computer-Aided Synthesis Planning platform for pharmaceutical, biotech, and CRO R&D teams. The platform uses machine learning trained on 61M+ reactions to generate retrosynthetic routes, predict impurities, and assess synthesizability.
- Company typePrivate
- Founded2018
- HeadquartersWuchang, China
- Headcount11–50
- GTM typeB2B
- OfferingSoftware
What Chemical.AI does
Chemical.AI is a private AI software company building Computer-Aided Synthesis Planning (CASP) tools for chemistry and pharmaceutical R&D. Its flagship platform, ChemAIRS, combines machine learning with expert chemical rules to generate retrosynthetic pathways, predict reaction impurities, assess molecule synthesizability, and optimize reaction conditions. The underlying models are trained on 61M+ reactions drawn from patents, scientific literature, and proprietary curated datasets, and have been validated at a 0.701 Pearson correlation with real synthesis steps on a 1.5M+ drug-like molecule test set. The platform is organized into eight integrated modules covering retrosynthetic analysis, forward synthesis, SA Score (synthesizability assessment), process chemistry, impurity prediction, condition optimization, Bayesian optimization, and internal data integration via ELN connectivity.
The company serves pharmaceutical companies (Pfizer, Roche, Genentech, Hengrui), biotech firms, CROs and CDMOs (WuXi AppTec, Pharmaron, Aragen, NovAliX), chemical distribution and building block suppliers (Molport, Enamine, Mcule, eMolecules), consumer products (L'Oréal), agrochemicals (Agrofina), and academic institutions (University of Toronto). A subsidiary sub-brand, ChemAILAB, was launched in 2021 to combine AI planning with robotic synthesis execution. The company reports 100+ industry partners, 50+ multidisciplinary staff across AI, chemistry, and automation, and 300,000+ synthetic routes generated annually, with 40+ local deployments as of 2024.
Chemical.AI distributes through two channels: a web-based subscription to ChemAIRS and full local on-premise deployment for regulated pharmaceutical environments, with 21 CFR Part 11 compliance and AES-256 encryption. Pricing is quote-based with annual and multi-year contract terms; no public list price is disclosed. The company is headquartered in Markham, Ontario, operates offices in Toronto, Singapore, Shanghai, and Wuhan, and is legally incorporated as CHEMICAL AI INC. in Delaware. To date the company has raised approximately $19 million across a Series A (March 2021) and a Series B (November 2022).
Chemical.AI firmographics
Firmographics- Name
- Chemical.AI
- Legal name
- CHEMICAL AI INC.
- Website
- https://chemical.ai
- Company type
- Private
- Founded year
- 2018
- Operating status
- Operating
- Headcount range
- 11–50 employees
- Short description
- Chemical.AI is a private AI software company building ChemAIRS, a Computer-Aided Synthesis Planning platform for pharmaceutical, biotech, and CRO R&D teams. The platform uses machine learning trained on 61M+ reactions to generate retrosynthetic routes, predict impurities, and assess synthesizability.
- Ownership category
- akta.pro rank
Chemical.AI industry classification
Industry- Product category
- AI Drug Discovery Software
- NAICS
- Software Publishers (5132)
- SIC
- Services-Prepackaged Software (7372)
- akta.pro primary industry
- AI/ML Platforms for Drug Discovery & Experiment Optimization (HLAGAJAO)
- akta.pro secondary industry
- Cheminformatics & Molecular Modeling / CADD (HLAGAJAE)
Keywords
Where Chemical.AI is headquartered
LocationHeadquarters
- HQ city
- Wuchang
- HQ country
- China
- HQ region
- Asia
Offices5 records
Markets served
Chemical.AI business model
Business model- GTM type
- B2B
- Offering type
- Software
- Cost components
- Personnel, Technology or R&D, Marketing or Sales, Operations, Infrastructure
Revenue model
- Software Subscription (ChemAIRS): ChemAIRS platform available via subscription through web browsers. Includes cloud-based access with real-time updates and continuous AI model improvements. Full local deployment option available for organizations with strict data security requirements.
- Enterprise Licensing (Local Deployment): Full local deployment licensing for organizations requiring on-premise solutions. Includes 21 CFR Part 11 compliance for regulated pharmaceutical environments with AES-256 encryption and dynamic access control.
Pricing tiers
| Model | Billing | Price |
|---|---|---|
| Subscription | Annual | Web-based subscription access |
| Subscription | Multi-year contract | Local deployment enterprise license |
Go-to-market motion2 records
Distribution channels3 records
Marketing channels5 records
Chemical.AI product offering
Product offeringCore offering
Chemical.AI sells ChemAIRS, an AI-powered Computer-Aided Synthesis Planning (CASP) platform that uses machine learning combined with expert chemical rules to generate retrosynthetic routes, assess synthesizability, predict impurities, and optimize reaction conditions for target molecules. The platform is offered via cloud-based subscription and full on-premise deployment to pharmaceutical, biotechnology, and CRO customers, with an integrated Automated Intelligence Laboratory (ChemAILAB) sub-brand combining AI and robotics for high-throughput synthesis.
Product overview
Chemical.AI offers ChemAIRS®, a unified AI-powered retrosynthesis and molecule synthesis platform built on machine learning and expert rules. The platform architecture comprises a core retrosynthesis engine complemented by eight specialized modules: Retrosynthetic Analysis (core), Forward Synthesis (for generating virtual molecular libraries), SA Score (synthesizability assessment), Process Chemistry (for scalable synthesis), Impurity Prediction (identifies byproducts), Condition Optimization (reaction condition recommendations), Bayesian Optimization (experimental optimization), and Internal Data Integration (ELN connectivity). The ChemAILAB® sub-brand represents the company's automated laboratory services combining AI and robotics. The platform serves pharmaceutical, biotech, and CRO partners with both cloud-based subscription and full local deployment options.
Differentiator
Problem solved
Functional benefit
Brands
- ChemAIRS: AI-powered retrosynthesis planning platform that generates feasible synthetic routes for target molecules.
- ChemAILAB
- ChemAIOS
- ChemAIoT
Products and services
- ChemAIRS AI-powered Computer-Aided Synthesis Planning (CASP) platform that combines machine learning with expert chemical rules to generate feasible, diverse synthetic routes for target molecules in minutes. Available via cloud-based subscription through any modern web browser or as a full on-premise enterprise deployment with 21 CFR Part 11 compliance for regulated pharmaceutical environments. Used by medicinal chemists, process chemists, and computational chemists at pharmaceutical, biotech, and CRO organizations.
- ChemAILAB Automated Intelligence Laboratory sub-brand that integrates AI and robotics for high-throughput synthesis. Operated as a wholly owned subsidiary of Chemical.AI focused on combining AI-driven synthesis planning with physical laboratory automation.
Quantifiable outcome
- Reduces synthesis planning time by approximately 90% - literature search from 3-5 days to 30 seconds, route brainstorming from 2-3 days to 2-4 minutes, cost and reagent checking from 1-2 days to instant
- +6 more outcomes
Companies that use Chemical.AI
Customer profileNamed customers21 records
Segments6 records
Ideal customer profiles3 records
Chemical.AI technology and API
TechnologyTechnology focussed Yes
API detail
- Has API
- No
- API docs
- API detail
Core technology
AI maturity
App detail
AI capability6 records
Feature9 records
Chemical.AI partnerships and signals
Strategic signalPartnerships
Eleven partnerships are on record, tiered core, minor and major.
- eMoleculescoreStrategic partnership with eMolecules for building block integration and enhanced synthesis planning capabilities.
- MculecoreMcule Fast Delivery Building Blocks integrated into the ChemAIRS retrosynthesis tool, enabling improved synthetic route design with accessible building blocks.
- AragencoreCollaboration to advance retrosynthesis design in drug discovery, combining Aragen's CDMO capabilities with Chemical.AI's AI-powered synthesis planning.
- NTU SingaporecoreStrategic partnership with Nanyang Technological University Singapore to advance automated and AI-powered research platform for nanomaterials.
- Acceleration ConsortiumminorPoster presentation at 2024 Accelerate Conference organized by Acceleration Consortium in Vancouver, Canada.
- CarbonSilicon AImajorStrategic cooperation to jointly promote drug research and development through combined AI capabilities.
- NovAliXcoreCollaboration milestone achieved with NovAliX to develop AI toolkit for drug discovery, integrating Chemical.AI's CASP system into NovAliX's drug discovery services.
- PfizercorePartnership to create AI-driven pharmaceuticals, leveraging Chemical.AI's synthesis planning capabilities for Pfizer's drug discovery programs.
- ChemaxonmajorCollaboration in scientific informatics software integration, combining Chemaxon's chemical informatics tools with Chemical.AI's synthesis planning platform.
- ScilligencemajorStrategic cooperation to co-develop ELN-based data integration, enabling better workflow connectivity between Scilligence's ELN systems and ChemAIRS.
- NovAliXcoreInitial partnership to develop AI toolkit for drug discovery, with NovAliX providing experienced scientists and high-quality data to enhance Chemical.AI's CASP system.
Scale indicators12 records
Recent moves8 records
Expansion highlights6 records
Chemical.AI competitors and assessment
Company assessmentBroad incumbents
- Schrödinger: Publicly traded computational chemistry platform with retrosynthesis and cheminformatics capabilities embedded in its broader drug discovery and materials science software suite. Most direct overlap with Chemical.AI's core CASP capability but with vastly more resources and a much wider product portfolio.
- IBM RXN: IBM Research's free and enterprise AI retrosynthesis platform trained on patent literature. Directly competes in AI-driven retrosynthesis with the backing of IBM's R&D and infrastructure—comparable core capability but bundled into IBM's broader enterprise data and AI portfolio.
- Dotmatics: Scientific R&D informatics platform with ELN, LIMS, and chemistry tools used by major pharma. Adjacent to Chemical.AI in serving chemists but broader in scope; could be a partner (integration) or competitor if it adds CASP capability.
- CAS (Chemical Abstracts Service): Division of the American Chemical Society providing scientific information solutions, including reaction data (CASREACT), and increasingly AI-driven cheminformatics tools. Comparable in serving the chemistry R&D data layer; much larger and established as a data infrastructure provider.
Direct peers
- PostEra: AI/ML platform for preclinical drug discovery with a strong focus on synthesis planning, medicinal chemistry, and antiviral discovery (including COVID Moonshot). Direct overlap with Chemical.AI's retrosynthesis and process chemistry capabilities, targeting similar pharma and biotech customers.
Emerging players
- Iambic Therapeutics: AI-driven drug discovery company combining foundation models with physics-based simulation, with synthesis planning as a key component of its discovery workflow. Comparable customer base (biopharma) and overlapping AI/chemistry capabilities, though broader scope than retrosynthesis.
- Insilico Medicine: AI drug discovery company whose Chemistry42 platform performs AI-driven molecule generation and retrosynthesis. Comparable in offering AI tools for pharma chemistry and targeting similar enterprise customers; broader focus including target discovery and clinical development.
- Cradle Bio: AI platform for protein and biological molecule design that incorporates chemistry-aware generation. Adjacent in applying AI to design-make-test-analyze cycles in drug discovery; overlaps in chemist-facing AI tools but specialized in biologics.
- ACD/Labs: Chemistry software company with predictive tools for property calculation, impurity profiling, and reaction prediction. Adjacent competitor in cheminformatics and impurity prediction—an overlapping but more traditional, rules-based offering compared to Chemical.AI's ML-first approach.
Others
- Benchling: Cloud-based R&D platform for life sciences with strong ELN, molecular biology, and inventory capabilities. Not a CASP competitor but a complementary/adversarial platform in pharma R&D data workflows—integrates with retrosynthesis tools and could bundle or partner.
Market position
Strengths5 records
Weaknesses5 records
Competitive moat5 records
Key risks6 records
Key highlights7 records
Customer concentration
Chemical.AI social profiles
Digital presenceChemical.AI compliance and trust
Trust signalCompliance1 record
Chemical.AI financial estimates
Financial estimateRevenue estimate
Valuation estimate
Chemical.AI leadership team
Management profileNumber of profiles
Profiles1 record
Chemical.AI subsidiaries and ownership
Company hierarchySubsidiaries3 records
Chemical.AI funding detail
Funding detailFunding overview
Funding rounds1 record
Investors
Funding detail is available on the Subscription and Enterprise plan.Contact sales →
Chemical.AI M&A and investment
M&A and investmentM&A
Investments
M&A and investment is available on the Subscription and Enterprise plan.Contact sales →
Frequently asked questions about Chemical.AI
What does Chemical.AI do?
Chemical.AI sells ChemAIRS, an AI-powered Computer-Aided Synthesis Planning (CASP) platform that uses machine learning combined with expert chemical rules to generate retrosynthetic routes, assess synthesizability, predict impurities, and optimize reaction conditions for target molecules. The platform is offered via cloud-based subscription and full on-premise deployment to pharmaceutical, biotechnology, and CRO customers, with an integrated Automated Intelligence Laboratory (ChemAILAB) sub-brand combining AI and robotics for high-throughput synthesis.
Is Chemical.AI a public or private company?
Chemical.AI is a private company. It is classified as venture growth investor backed and is currently operating.
When was Chemical.AI founded?
Chemical.AI was founded in 2018. It employs 11 to 50 people.
Where is Chemical.AI based?
Chemical.AI is headquartered in Wuchang, China, in the Asia region.
How does Chemical.AI make money?
Two revenue lines are on record. Software Subscription (ChemAIRS) is the primary driver. The others are enterprise Licensing (Local Deployment).
Who are Chemical.AI's main competitors?
Broad incumbents on record are Schrödinger, IBM RXN, Dotmatics and CAS (Chemical Abstracts Service). PostEra is listed as a direct peer. Emerging players are Iambic Therapeutics, Insilico Medicine, Cradle Bio and ACD/Labs. Benchling is listed as an others.
Does Chemical.AI have an API?
No public API is recorded for Chemical.AI.
What industry is Chemical.AI in?
Chemical.AI's product category is AI Drug Discovery Software. Its primary akta.pro industry code is HLAGAJAO, AI/ML Platforms for Drug Discovery & Experiment Optimization, with a secondary code of HLAGAJAE, Cheminformatics & Molecular Modeling / CADD. Its NAICS code is 5132 and its SIC code is 7372.