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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
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