Johnathan Xie, Yoonho Lee, Annie S. Chen, Chelsea Finn
Self-supervised learning excels in learning representations from large amounts of unlabeled data, demonstrating success across multiple data modalities. Yet, extending self-supervised learning to new modalities is non-trivial because the specifics of existing methods are tailored to each domain, such as domain-specific augmentations which reflect the invariances in the target task. While masked modeling is promising as a domain-agnostic framework for self-supervised learning because it does not rely on input augmentations, its mask sampling procedure remains domain-specific. We present Self-guided Masked Autoencoders (SMA), a fully domain-agnostic masked modeling method. SMA trains an attention based model using a masked modeling objective, by learning masks to sample without any domain-specific assumptions. We evaluate SMA on three self-supervised learning benchmarks in protein biology, chemical property prediction, and particle physics. We find SMA is capable of learning representations without domain-specific knowledge and achieves state-of-the-art performance on these three benchmarks.
| Task | Dataset | Metric | Value | Model |
|---|---|---|---|---|
| Molecular Property Prediction | FreeSolv | RMSE | 1.09 | SMA |
| Molecular Property Prediction | Lipophilicity | RMSE | 0.609 | SMA |
| Molecular Property Prediction | BBBP | ROC-AUC | 75 | SMA |
| Molecular Property Prediction | HIV dataset | AUC | 0.789 | SMA |
| Molecular Property Prediction | BACE | ROC-AUC | 84.3 | SMA |
| Molecular Property Prediction | ESOL | RMSE | 0.623 | SMA |
| Atomistic Description | FreeSolv | RMSE | 1.09 | SMA |
| Atomistic Description | Lipophilicity | RMSE | 0.609 | SMA |
| Atomistic Description | BBBP | ROC-AUC | 75 | SMA |
| Atomistic Description | HIV dataset | AUC | 0.789 | SMA |
| Atomistic Description | BACE | ROC-AUC | 84.3 | SMA |
| Atomistic Description | ESOL | RMSE | 0.623 | SMA |