Substrate Scope Contrastive Learning: Repurposing Human Bias to Learn Atomic Representations

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Masking in Molecular Graphs Leveraging Reaction Context

J Yang, V Thost, T Ma - ICML 2024 AI for Science Workshop, 2024 - openreview.net
Token masking has been proven useful for self-supervised learning in various modalities,
including the sequential SMILES representation of molecules. Yet, research for masking …
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