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Translation between Molecules and Natural Language

Carl Edwards Tuan Lai Kevin Ros Garrett Honke Kyunghyun Cho Heng Ji

Abstract

We present MolT5\textbf{MolT5}MolT5 - a self-supervised learning framework for pretraining models on a vast amount of unlabeled natural language text and molecule strings. MolT5\textbf{MolT5}MolT5 allows for new, useful, and challenging analogs of traditional vision-language tasks, such as molecule captioning and text-based de novo molecule generation (altogether: translation between molecules and language), which we explore for the first time. Since MolT5\textbf{MolT5}MolT5 pretrains models on single-modal data, it helps overcome the chemistry domain shortcoming of data scarcity. Furthermore, we consider several metrics, including a new cross-modal embedding-based metric, to evaluate the tasks of molecule captioning and text-based molecule generation. Our results show that MolT5\textbf{MolT5}MolT5-based models are able to generate outputs, both molecules and captions, which in many cases are high quality.


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Translation between Molecules and Natural Language | Papers | HyperAI