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ML and high-throughput screens find organic H2 photocatalysts
Screening 572 then 96 organic molecules under identical HER conditions, plus ML, uncovered unexpected molecular photocatalysts rivaling conjugated polymers.
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How many organic photocatalysts were measured under identical HER conditions in the initial library?
572 molecules.
Source: Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules · DOI · quote verified
What extra set evaluated the trained ML models?
A 96-molecule blind-test set (668 measured in total).
Source: Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules · DOI · quote verified
What peak HER did ID153 reach?
28.3 μmol h−1, or 5660 μmol g−1 h−1.
Source: Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules · DOI · quote verified
What fraction of the library matched polymer-level HERs?
About 1% (five molecules) at 4040–5660 μmol g−1 h−1.
Source: Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules · DOI · quote verified
Which unexpected molecules were newly flagged as HER photocatalysts?
1,8-Naphthalimide (ID487), tetrafluoroterephthalonitrile (ID183), and 1,3,5-tribenzoylbenzene (ID237).
Source: Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules · DOI · quote verified
What shared motif did most of the most active photocatalysts have?
At least one aryl carbonyl moiety.
Source: Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules · DOI · quote verified
Why can H2 from ID98, ID182 and ID183 not come from the organics themselves?
Those molecules contain no H atoms.
Source: Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules · DOI · quote verified
Which sacrificial agent was most suitable?
Trimethylamine.
Source: Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules · DOI · quote verified
What photophysical process is ID566 known for?
Thermally activated delayed fluorescence (TADF), harvesting triplet excitons.
Source: Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules · DOI · quote verified
What ternary HER class thresholds were used (μmol h−1)?
Low ≤ 1.07, medium 1.07–12.5, high > 12.5.
Source: Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules · DOI · quote verified
How did adaptive ML-assisted selection compare with random sampling?
It outperformed random sampling and cut the experiments needed to find active catalysts.
Source: Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules · DOI · quote verified