Artificial design of organic emitters <i>via</i> a genetic algorithm enhanced by a deep neural network
Bibliographic record
Abstract
The design of molecules requires multi-objective optimizations in high-dimensional chemical space with often conflicting target properties. To navigate this space, classical workflows rely on the domain knowledge and creativity of human experts, which can be the bottleneck in high-throughput approaches. Herein, we present an artificial molecular design workflow relying on a genetic algorithm and a deep neural network to find a new family of organic emitters with inverted singlet-triplet gaps and appreciable fluorescence rates. We combine high-throughput virtual screening and inverse design infused with domain knowledge and artificial intelligence to accelerate molecular generation significantly. This enabled us to explore more than 800 000 potential emitter molecules and find more than 10 000 candidates estimated to have inverted singlet-triplet gaps (INVEST) and appreciable fluorescence rates, many of which likely emit blue light. This class of molecules has the potential to realize a new generation of organic light-emitting diodes.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".