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 Workshop AI4Science, 2025
Trustworthy Retrosynthesis: Mitigating Hallucinations with Reaction Plausibility Filtering and Retrieval-Augmented Scoring
2025
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
