Chemistry AI for Autonomous Discovery
Molecule.one's Maria™ unites AI, Lab, and Data to power near-autonomous research for drug discovery & manufacturing. Commercially proven.
Chan-Lam Synthesis Discovery OA1-M1-003
In a first for organic chemistry, Molecule.one & OpenAI have successfully put AI to work on an open-ended scientific problem. GPT-5.4 & Maria AI picked the research area, generated proposals, rated them, and ran the experiments in the Maria Lab.
OpenAI post | Preprint
The Maria™ AI platform
Maria AI
Frontier chemistry models combined in an agentic framework to solve chemical problems and discover new chemistry
Maria Lab
The revolutionary, micro-liter scale HTE lab directed by Maria AI and tailored for her workflows
Maria Data
The industry leading, novel data set generated at Maria AI's direction in her purpose-built lab
Press Highlights
A near-autonomous AI chemist improves a challenging reaction in medicinal chemistry
June 17, 2026
Grace and Molecule.one to Transform Peptide Building Block Synthesis with AI and Automation
December 8, 2025
Standard Industries Announces Molecule.one as Winner of $1 Million AI Challenge
June 12, 2025
CAS and Molecule.one Announce a Strategic Collaboration to Accelerate Drug Discovery
August 11, 2023
Papers
JCIM, 2021
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits
2021
EFMC-ASMC 2025
10× Higher Hit Rates At 3–10× Lower Cost: Accelerating Ligand Discovery With ML-Guided Synthesis & Screening
2025
NeurIPS 2026
Trustworthy Retrosynthesis: Eliminating Hallucinations with a Diverse Ensemble of Reaction Scorers
2026
NeurIPS Workshop AI4Science, 2025
Scaling High-Throughput Experimentation Unlocks Robust Reaction-Outcome Prediction
2025
Journal of Cheminformatics, 2024
Relative molecule self-attention transformer
2024
Case studies
Engineering Serendipity: Rapid Single-Iteration Hit Discovery using Plate Analogs in μSpaceM1
Case Study
First Application of AI-Driven Small Molecule Synthesis in a Non-Pharmaceutical Industry
Case Study
Accelerating Hit-to-Lead Campaigns with molecule.one
Case Study
Rapid, Single-Iteration Hit Identification for CLK1 using Direct-to-Biology
Case Study
Posts
How does it feel to run a laboratory used mainly by an AI?
September 29, 2026
The future of autonomous science may be both human-like and machine-like
July 2, 2026
Trustworthy Retrosynthesis: How a Culture of Chemist-AI Collaboration Won $1M and Led to a Strategic Partnership with W.R. Grace
December 11, 2025
How Did a Startup End Up Running World's Largest Microliter-Scale HTE Reaction Campaign?
October 31, 2025
Meet us there!
When Frontier Models Are Not Enough: How to Make AI Capable of Breakthrough Scientific Discoveries
TC Disrupt 2026 Roundtable
San Francisco, CA
October 14, 2026
After Startup Battlefield: What Happens Next?
TC Disrupt 2026 Panel
San Francisco, CA
October 15, 2026
Automated Labs for Venturing Beyond Known Chemistry: How Maria Enabled Near-Autonomous Discovery in our OpenAI Collaboration
ASF 2026 Invited Talk
Gothenburg, Sweden
November 10–11, 2026
Automating the process of scientific discovery in practice: a deep dive into Molecule.one and OpenAI near-autonomous discovery in organic chemistry
ChemAI 2026 Invited Talk
Amsterdam, Netherlands
November 12–13, 2026
Automating the process of scientific discovery in practice: a deep dive into Molecule.one and OpenAI near-autonomous discovery in organic chemistry
DSS 2026 Main Stage
Warsaw, Poland
November 27, 2026
Automating the discovery of new synthesis workflows: a deeper look at how OpenAI and Molecule.one used Maria to make a near autonomous and surprising discovery in organic chemistry.
SLAS 2027 Podium Presentation
San Diego, CA
January 30–February 3, 2027