HuggingMolecules: An Open-Source Library for Transformer-Based Molecular Property Prediction (Student Abstract)

No. 11: IAAI-22, EAAI-22, AAAI-22 Special Programs and Special Track, Student Papers and Demonstrations

Volume

Proceedings of the AAAI Conference on Artificial Intelligence, 36

AAAI Student Abstract and Poster Program

Large-scale transformer-based methods are gaining popularity as a tool for predicting the properties of chemical compounds, which is of central importance to the drug discovery process. To accelerate their development and dissemination among the community, we are releasing HuggingMolecules -- an open-source library, with a simple and unified API, that provides the implementation of several state-of-the-art transformers for molecular property prediction. In addition, we add a comparison of these methods on several regression and classification datasets. HuggingMolecules package is available at: github.com/gmum/huggingmolecules.

10.1609/aaai.v36i11.21611