Graph Neural Networks for Sustainable Energy: Predicting Adsorption in Aromatic Molecules
Bibliographic record
Abstract
The growing need for rapid screening of adsorption energies in organic materials has driven substantial progress in developing various architectures of equivariant graph neural networks (eGNNs). This advancement has largely been enabled by the availability of extensive Density Functional Theory (DFT)-generated datasets, sufficiently large to train complex eGNN models effectively. However, certain material groups with significant industrial relevance, such as aromatic compounds, remain underrepresented in these large datasets. In this work, we aim to bridge the gap between limited, domain-specific DFT datasets and large-scale pretrained eGNNs. Our methodology involves creating a specialized dataset by segregating aromatic compounds after a targeted ensemble extraction process, then fine-tuning a pretrained model via approaches that include full retraining and systematically freezing specific network sections. We demonstrate that these approaches can yield accurate energy and force predictions with minimal domain-specific training data and computation. Additionally, we investigate the effects of augmenting training datasets with chemically related but out-of-domain groups. Our findings indicate that incorporating supplementary data that closely resembles the target domain, even if approximate, would enhance model performance on domain-specific tasks. Furthermore, we systematically freeze different sections of the pretrained models to elucidate the role each component plays during adaptation to new domains, revealing that relearning low-level representations is critical for effective domain transfer. Overall, this study contributes valuable insights and practical guidelines for efficiently adapting deep learning models for accurate adsorption energy predictions, significantly reducing reliance on extensive training datasets.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 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 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 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 source (direct Gemma or distilled Codex), 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".