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Papers/Self-Guided Masked Autoencoders for Domain-Agnostic Self-S...

Self-Guided Masked Autoencoders for Domain-Agnostic Self-Supervised Learning

Johnathan Xie, Yoonho Lee, Annie S. Chen, Chelsea Finn

2024-02-22Molecular Property PredictionSelf-Supervised Learning
PaperPDFCode(official)

Abstract

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.

Results

TaskDatasetMetricValueModel
Molecular Property PredictionFreeSolvRMSE1.09SMA
Molecular Property PredictionLipophilicityRMSE0.609SMA
Molecular Property PredictionBBBPROC-AUC75SMA
Molecular Property PredictionHIV datasetAUC0.789SMA
Molecular Property PredictionBACEROC-AUC84.3SMA
Molecular Property PredictionESOLRMSE0.623SMA
Atomistic DescriptionFreeSolvRMSE1.09SMA
Atomistic DescriptionLipophilicityRMSE0.609SMA
Atomistic DescriptionBBBPROC-AUC75SMA
Atomistic DescriptionHIV datasetAUC0.789SMA
Atomistic DescriptionBACEROC-AUC84.3SMA
Atomistic DescriptionESOLRMSE0.623SMA

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