SELF-BART : A Transformer-based Molecular Representation Model using SELFIES

Indra Priyadarsini, Seiji Takeda, Lisa Hamada, Emilio Vital Brazil, Eduardo Soares, Hajime Shinohara

Submission Track: Short Paper

Submission Category: AI-Guided Design

Keywords: molecular representation, encoder-decoder model, SELFIES

Abstract: Large-scale molecular representation methods have revolutionized applications in material science, such as drug discovery, chemical modeling, and material design. With the rise of transformers, models now learn representations directly from molecular structures. In this study, we develop an encoder-decoder model based on BART that is capable of leaning molecular representations and generate new molecules. Trained on SELFIES, a robust molecular string representation, our model outperforms existing baselines in downstream tasks, demonstrating its potential in efficient and effective molecular data analysis and manipulation.

AI4Mat Journal Track: Yes

Submission Number: 32