Scientific publications
Selected papers by b12 labs and our people, spanning chemistry agents, synthesis planning, molecular knowledge extraction, and catalysis.
Featured
The Matter paper anchors the page as the newest research story: natural-language strategy for synthesis planning and reaction mechanism elucidation.
Positions LLMs as chemical reasoning engines that guide retrosynthesis and mechanism search through natural-language strategy.
Library
A living collection of work from b12 and the scientists behind it. Additions can be made from a single data file as the publication list grows.
Introduces ChemCrow, a tool-augmented chemistry agent spanning synthesis, drug discovery, and materials design.
Introduces GOSyBench, a benchmark for extracting graph-like synthetic route knowledge from chemistry papers.
Shows catalyst control over stereogenic axes by traceless arene formation from stereodynamic trienes.
Distills synthetic strategy into verifiable Python rules and releases USPTO-ST, a strategic-tagged synthesis route dataset.
Adapts Retro* for starting material-constrained synthesis planning with a chemically informed TANGO cost function.
Explores LLM-directed retrosynthetic transformations with natural-language expert intervention.
Uses biotin-streptavidin artificial metalloenzymes to produce atropisomeric binaphthalenes by ring-closing metathesis in water.
Teaches language models arrow-pushing mechanism prediction with a compact MechSMILES representation of electron flow.
Builds a small-molecule generative design framework with reaction-level constraints over allowed and avoided synthesis steps.
Reframes template-based retrosynthesis as sequence generation across single-step, multi-step, and direct route tasks.
Reports two racemic C-19 analogues of alstoscholarisine A prepared through 13-step syntheses from a skatole derivative.
