ORD Reaction Benchmark

Reaction benchmarks derived from the Open Reaction Database (yield prediction, condition recommendation).

Composite

93.9

Experimental validation

Retrospective

Stages

Developmental Candidate

Modalities

small-molecule

Task types

reaction-predictionyield

Size

reactions: 2,100,000
tasks: 4

License

CC-BY-SA 4.0

First release

2021-07

Last updated

2025-04

Official site

→ project page

Leaderboard

→ leaderboard

Dataset

→ dataset

Code / GitHub

→ repository

HuggingFace

→ HF

Paper

The Open Reaction Database · Kearnes SM, Maser MR, Wleklinski M, et al. · 2021 · paper · doi:10.1021/jacs.1c09820 · 210 citations

Flags

none

Experts

Steven Kearnes, Abigail Doyle, Connor Coley

Groups

Google Research (Kearnes), Princeton Chemistry (Doyle, ex), Coley Lab (MIT)

Hosted by

Open Reaction Database (ORD)

Related benchmarks

USPTO-50K / USPTO-MIT (Retrosynthesis)

Rubric (7-criterion)

rigor

coverage

maintenance

adoption

quality

accessibility

industry_relevance

Notes

Modern open reaction corpus; industry-scale.

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