The automation of extracting argument structures faces a pair of challenges on (1) encoding long-term contexts to facilitate comprehensive understanding, and (2) improving data efficiency since constructing high-quality argument structures is time-consuming. In this work, we propose a novel context-aware Transformer-based argument structure prediction model which, on five different domains, significantly outperforms models that rely on features or only encode limited contexts. To tackle the difficulty of data annotation, we examine two complementary methods: (i) transfer learning to leverage existing annotated data to boost model performance in a new target domain, and (ii) active learning to strategically identify a small amount of samples for annotation. We further propose model-independent sample acquisition strategies, which can be generalized to diverse domains. With extensive experiments, we show that our simple-yet-effective acquisition strategies yield competitive results against three strong comparisons. Combined with transfer learning, substantial F1 score boost (5-25) can be further achieved during the early iterations of active learning across domains.
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Predicting reaction conditions from limited data through active transfer learning
Transfer and active learning have the potential to accelerate the development of new chemical reactions, using prior data and new experiments to inform models that adapt to the target area of interest. This article shows how specifically tuned machine learning models, based on random forest classifiers, can expand the applicability of Pd-catalyzed cross-coupling reactions to types of nucleophiles unknown to the model. First, model transfer is shown to be effective when reaction mechanisms and substrates are closely related, even when models are trained on relatively small numbers of data points. Then, a model simplification scheme is tested and found to provide comparative predictivity on reactions of new nucleophiles that include unseen reagent combinations. Lastly, for a challenging target where model transfer only provides a modest benefit over random selection, an active transfer learning strategy is introduced to improve model predictions. Simple models, composed of a small number of decision trees with limited depths, are crucial for securing generalizability, interpretability, and performance of active transfer learning.
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- Award ID(s):
- 2007055
- NSF-PAR ID:
- 10350296
- Date Published:
- Journal Name:
- Chemical Science
- Volume:
- 13
- Issue:
- 22
- ISSN:
- 2041-6520
- Page Range / eLocation ID:
- 6655 to 6668
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
-
Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1039/D1SC06932B
