Yield and selectivity

Area: definition. Apply the shared measurement protocol.

Estimated progress toward AI-managed chemistry

35% complete — judgment-based estimate as of November 7, 2026. Confidence: low. The scale starts at 0% before ChatGPT's public release in 2022 and ends at 100% when AI manages the field's continuing advancement without human participation. This rates the outcome's contribution to that transition, not the percentage of tasks solved, a measured fraction of the field, or time remaining.

The shared scoring rubric uses five equally weighted dimensions: execution, breadth, agenda-setting, validation, and sustained autonomous improvement. Points for this outcome are 10 + 5 + 5 + 10 + 5 = 35/100, in that order; each dimension has a maximum of 20. These component judgments make the estimate inspectable, but are not independently measured scores.

Reason for the estimate: Closed-loop optimization and isolated product measurements support useful bounded execution. The gap between instrument and isolated yield limits claims of dependable autonomous validation. The dated baseline below supplies the findings and source links used for this assessment. Unmeasured components receive no demonstrated-progress credit; missing evidence does not prove a missing capability.

What would move the score: For each reaction report starting conditions, isolated mass/purity, selectivity and uncertainty against an expert baseline under matched conditions. Higher autonomy scores additionally require AI to select worthwhile work, validate results and improve the process over repeated cycles without human research management, repair or adjudication. Lower the score if replication fails, quality regresses or previously hidden human assistance is found. Preserve this dated estimate when adding future assessments.

Measurement and acceptance rule

Isolated yield and measured selectivity under matched conditions; distinguish isolated product from inferred instrument signal.

Evidence requirements

Archive experimental protocols, analytical data, unsuccessful trials, instrument logs, and human interventions. Require independent execution of claimed new routes. Evaluate chemical identity and mass balance rather than accepting plausible descriptions. Compare with both expert chemists and established optimization methods under equal experimental budgets.

Related milestones

See the area's proposed milestones. Proposed targets are distinct from the dated evidence below.

Baseline as of November 7 2026

Status: Experimental optimization demonstrated; common numerical baseline unavailable. Sources accessed November 7, 2026. This is a documentary baseline, not an independent replication or an assertion of the worldwide best result. An unknown measurement is not zero.

Dated findings

2026 publication: Case study 3 reached an instrument-estimated 70% ±10% yield and 71% deuterium incorporation; an isolated scale-up produced 52% yield with 64% incorporation. RoboChem-Flex, Nature Synthesis.

Interpretation and tracking value

Instrument estimates and isolated yields are different endpoints. Deuterium incorporation is specific to this transformation, not a generic selectivity rate.

Next comparable measurement

For each reaction report starting conditions, isolated mass/purity, selectivity and uncertainty against an expert baseline under matched conditions. Preserve this dated observation; append future results with their model/system version, denominator, budget and evidence level rather than overwriting it.