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
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
TechBio Spotlight – Molecule.one by Mason Victors
October 15, 2024
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
